Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_dmso.com Output=isavuconazole_2113413_CAM_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-101657.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= 101659. 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 26-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=dmso) ---------------------------------------------------------------------- 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=21,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 1.64964 5.30323 7.27713 F -1.14378 7.91625 3.73301 F 3.81191 9.71174 3.87189 O 3.12937 5.68971 4.87944 H 3.40071 5.42381 3.97165 N 5.37921 7.35657 0.99018 N 4.57532 5.95853 2.55912 N 5.01958 7.10406 3.13193 N 1.99432 7.54844 8.46661 N -0.36547 9.34633 15.47033 C 4.81128 6.16361 1.27712 C 5.48753 7.92178 2.17525 C 4.91712 7.28126 4.56985 C 3.50467 7.00816 5.04969 C 2.36419 8.05375 4.89782 C 1.02393 7.53649 4.51826 C 0.0679 8.37287 4.08044 C 0.2651 9.80658 4.21334 C 1.54222 10.21293 4.18683 C 2.58253 9.4098 4.35772 C 2.99298 7.6368 6.27959 C 2.24278 6.94234 7.34599 C 1.02186 5.50164 8.86237 C 1.29988 6.74787 9.34512 C 0.93493 7.28863 10.66718 C 0.27725 6.50867 11.62374 C -0.05969 7.03355 12.8588 C 0.25919 8.36011 13.16286 C 0.91732 9.14768 12.21513 C 1.24999 8.6138 10.98172 C -0.08731 8.90775 14.44263 H 4.56409 5.42485 0.52799 H 5.88075 8.90571 2.38512 H 0.82142 6.47796 4.61025 H -0.57855 10.42178 4.52069 H 3.58786 8.44533 6.69254 H 0.49216 4.69469 9.34669 H 0.02533 5.47607 11.4074 H -0.56914 6.4214 13.59466 H 1.16442 10.17683 12.45133 H 1.75984 9.2175 10.24108 H 5.24384 8.28922 4.80903 H 5.57652 6.55992 5.06148 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) 1.7165 estimate D2E/DX2 ! ! R3 R(2,17) 1.3407 estimate D2E/DX2 ! ! R4 R(3,20) 1.3559 estimate D2E/DX2 ! ! R5 R(4,5) 0.9841 estimate D2E/DX2 ! ! R6 R(4,14) 1.3814 estimate D2E/DX2 ! ! R7 R(6,11) 1.352 estimate D2E/DX2 ! ! R8 R(6,12) 1.3174 estimate D2E/DX2 ! ! R9 R(7,8) 1.3556 estimate D2E/DX2 ! ! R10 R(7,11) 1.3196 estimate D2E/DX2 ! ! R11 R(8,12) 1.3427 estimate D2E/DX2 ! ! R12 R(8,13) 1.4524 estimate D2E/DX2 ! ! R13 R(9,22) 1.298 estimate D2E/DX2 ! ! R14 R(9,24) 1.3766 estimate D2E/DX2 ! ! R15 R(10,31) 1.1515 estimate D2E/DX2 ! ! R16 R(11,32) 1.0808 estimate D2E/DX2 ! ! R17 R(12,33) 1.0802 estimate D2E/DX2 ! ! R18 R(13,14) 1.5165 estimate D2E/DX2 ! ! R19 R(13,42) 1.0862 estimate D2E/DX2 ! ! R20 R(13,43) 1.094 estimate D2E/DX2 ! ! R21 R(14,15) 1.5547 estimate D2E/DX2 ! ! R22 R(14,21) 1.473 estimate D2E/DX2 ! ! R23 R(15,16) 1.4859 estimate D2E/DX2 ! ! R24 R(15,20) 1.4759 estimate D2E/DX2 ! ! R25 R(15,21) 1.5743 estimate D2E/DX2 ! ! R26 R(16,17) 1.3436 estimate D2E/DX2 ! ! R27 R(16,34) 1.0817 estimate D2E/DX2 ! ! R28 R(17,18) 1.4533 estimate D2E/DX2 ! ! R29 R(18,19) 1.3405 estimate D2E/DX2 ! ! R30 R(18,35) 1.0884 estimate D2E/DX2 ! ! R31 R(19,20) 1.3253 estimate D2E/DX2 ! ! R32 R(21,22) 1.4773 estimate D2E/DX2 ! ! R33 R(21,36) 1.0854 estimate D2E/DX2 ! ! R34 R(23,24) 1.3651 estimate D2E/DX2 ! ! R35 R(23,37) 1.08 estimate D2E/DX2 ! ! R36 R(24,25) 1.4743 estimate D2E/DX2 ! ! R37 R(25,26) 1.3985 estimate D2E/DX2 ! ! R38 R(25,30) 1.398 estimate D2E/DX2 ! ! R39 R(26,27) 1.3836 estimate D2E/DX2 ! ! R40 R(26,38) 1.0847 estimate D2E/DX2 ! ! R41 R(27,28) 1.3978 estimate D2E/DX2 ! ! R42 R(27,39) 1.0843 estimate D2E/DX2 ! ! R43 R(28,29) 1.397 estimate D2E/DX2 ! ! R44 R(28,31) 1.4345 estimate D2E/DX2 ! ! R45 R(29,30) 1.3846 estimate D2E/DX2 ! ! R46 R(29,40) 1.0844 estimate D2E/DX2 ! ! R47 R(30,41) 1.083 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8132 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.2581 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.8371 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.7434 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.1336 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.8876 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.9709 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.084 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.7351 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.5107 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.7542 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5476 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.5488 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.9 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.9153 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.0579 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.7803 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.1831 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.4846 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.3658 estimate D2E/DX2 ! ! A21 A(4,14,13) 112.7011 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5035 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.5744 estimate D2E/DX2 ! ! A24 A(13,14,15) 122.088 estimate D2E/DX2 ! ! A25 A(13,14,21) 120.7231 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.9054 estimate D2E/DX2 ! ! A27 A(14,15,20) 123.0352 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.0881 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.489 estimate D2E/DX2 ! ! A30 A(20,15,21) 120.3603 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5541 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.1968 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.2446 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.0323 estimate D2E/DX2 ! ! A35 A(2,17,18) 118.8384 estimate D2E/DX2 ! ! A36 A(16,17,18) 119.1932 estimate D2E/DX2 ! ! A37 A(17,18,19) 115.2472 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.571 estimate D2E/DX2 ! ! A39 A(19,18,35) 124.94 estimate D2E/DX2 ! ! A40 A(18,19,20) 124.1668 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.0246 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.042 estimate D2E/DX2 ! ! A43 A(15,20,19) 119.1991 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.3478 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.4355 estimate D2E/DX2 ! ! A46 A(15,21,22) 123.7285 estimate D2E/DX2 ! ! A47 A(15,21,36) 110.8267 estimate D2E/DX2 ! ! A48 A(22,21,36) 110.7234 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.0625 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.8647 estimate D2E/DX2 ! ! A51 A(9,22,21) 120.0605 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.9551 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.4757 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.5685 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.0786 estimate D2E/DX2 ! ! A56 A(9,24,25) 118.9381 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.9832 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.6825 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5826 estimate D2E/DX2 ! ! A60 A(26,25,30) 118.7349 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.8963 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.247 estimate D2E/DX2 ! ! A63 A(27,26,38) 118.8565 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.9096 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.3986 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.6917 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.6649 estimate D2E/DX2 ! ! A68 A(27,28,31) 120.0838 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.2513 estimate D2E/DX2 ! ! A70 A(28,29,30) 120.0101 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.644 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.3459 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.7841 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.7261 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.4898 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9492 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0271 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.7544 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 179.4689 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.6984 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.5864 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -45.7703 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 101.1132 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 171.0758 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.5068 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5229 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.5718 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.7503 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.1419 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 179.2247 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.2319 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.7972 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.4735 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 178.8779 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -179.4203 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -0.0689 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -51.7323 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -175.0817 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 66.2814 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 127.1201 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 3.7707 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -114.8662 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.5902 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.3865 estimate D2E/DX2 ! ! D28 D(22,9,24,23) 0.0315 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.8632 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.5213 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -78.886 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -153.8535 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -173.5349 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 42.0578 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -32.9097 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -53.277 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 162.3157 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 87.3482 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.1639 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -147.3839 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 140.3307 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -3.8893 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 5.5566 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.3952 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -134.3876 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 12.451 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -165.1936 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 15.5726 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -16.8845 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 163.8817 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 130.3001 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -48.9337 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 5.6136 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 176.0012 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -140.4128 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 29.9748 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 72.728 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -116.8844 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -10.9994 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -146.1679 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 133.1269 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -2.0417 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.8709 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.3294 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -0.9033 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.8964 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.9869 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 30.1072 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 28.966 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -138.9398 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -16.0885 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 150.9402 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 155.9451 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -14.0407 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -7.8626 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 170.7811 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 68.5097 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -112.8466 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -156.2828 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 22.3609 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.5381 estimate D2E/DX2 ! ! D82 D(1,23,24,25) -179.5773 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -179.7758 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.1088 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -177.392 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 2.6178 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 2.7285 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -177.2617 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.8881 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 0.3049 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.1022 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -179.7049 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.9125 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.0467 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.0779 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.9628 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.0622 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.9704 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 179.7475 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.1607 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.0035 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.9441 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.9054 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.0353 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.0273 estimate D2E/DX2 ! ! D106 D(27,28,29,40) 179.9918 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9678 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.0676 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0142 estimate D2E/DX2 ! ! D110 D(28,29,30,41) 179.9726 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.9501 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.0084 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 1.649642 5.303234 7.277130 2 9 0 -1.143781 7.916246 3.733013 3 9 0 3.811910 9.711743 3.871887 4 8 0 3.129372 5.689706 4.879440 5 1 0 3.400713 5.423809 3.971648 6 7 0 5.379206 7.356571 0.990175 7 7 0 4.575321 5.958529 2.559117 8 7 0 5.019583 7.104063 3.131930 9 7 0 1.994322 7.548441 8.466610 10 7 0 -0.365467 9.346328 15.470331 11 6 0 4.811275 6.163612 1.277115 12 6 0 5.487531 7.921782 2.175248 13 6 0 4.917121 7.281258 4.569853 14 6 0 3.504674 7.008165 5.049695 15 6 0 2.364188 8.053747 4.897818 16 6 0 1.023928 7.536494 4.518261 17 6 0 0.067898 8.372871 4.080436 18 6 0 0.265098 9.806583 4.213338 19 6 0 1.542216 10.212934 4.186827 20 6 0 2.582532 9.409799 4.357719 21 6 0 2.992978 7.636801 6.279587 22 6 0 2.242777 6.942342 7.345993 23 6 0 1.021860 5.501645 8.862366 24 6 0 1.299880 6.747869 9.345118 25 6 0 0.934925 7.288627 10.667185 26 6 0 0.277250 6.508666 11.623742 27 6 0 -0.059688 7.033553 12.858803 28 6 0 0.259193 8.360106 13.162862 29 6 0 0.917316 9.147684 12.215134 30 6 0 1.249986 8.613804 10.981721 31 6 0 -0.087307 8.907755 14.442631 32 1 0 4.564087 5.424847 0.527988 33 1 0 5.880754 8.905709 2.385120 34 1 0 0.821424 6.477956 4.610248 35 1 0 -0.578545 10.421779 4.520695 36 1 0 3.587855 8.445328 6.692543 37 1 0 0.492163 4.694689 9.346687 38 1 0 0.025325 5.476066 11.407404 39 1 0 -0.569135 6.421399 13.594658 40 1 0 1.164423 10.176826 12.451333 41 1 0 1.759837 9.217498 10.241077 42 1 0 5.243840 8.289216 4.809030 43 1 0 5.576520 6.559917 5.061484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.214577 0.000000 3 F 5.975453 5.272757 0.000000 4 O 2.843920 4.952940 4.202119 0.000000 5 H 3.742593 5.188604 4.308760 0.984080 0.000000 6 N 7.592868 7.098292 4.038257 4.792345 4.066840 7 N 5.590050 6.157826 4.048799 2.747168 1.913341 8 N 5.637568 6.245638 2.967491 2.937192 2.479742 9 N 2.564102 5.691214 5.393976 4.196549 5.166883 10 N 9.356058 11.849706 12.333204 11.736769 12.719669 11 C 6.836399 6.675766 4.507860 4.003764 3.130096 12 C 6.900390 6.811825 2.981652 4.225604 3.717759 13 C 4.681703 6.151264 2.759693 2.413489 2.471327 14 C 3.362945 4.915933 2.964955 1.381366 1.919161 15 C 3.706349 3.698854 2.428453 2.484861 2.974685 16 C 3.604210 2.336619 3.594767 2.823822 3.226659 17 C 4.705681 1.340662 3.981670 4.148542 4.451568 18 C 5.619959 2.406040 3.564472 5.059292 5.394368 19 C 5.802298 3.563047 2.345611 4.843384 5.141598 20 C 5.124170 4.062803 1.355940 3.796093 4.087369 21 C 2.871442 4.865789 3.282233 2.402123 3.223378 22 C 1.744485 5.046869 4.711812 2.905001 3.877236 23 C 1.716523 6.068819 7.100295 4.510064 5.439129 24 C 2.546739 6.231557 6.712012 4.940550 5.919528 25 C 3.993129 7.266200 7.766892 6.392976 7.374813 26 C 4.714824 8.140283 9.101911 7.368236 8.335915 27 C 6.088587 9.232250 10.145276 8.697486 9.671979 28 C 6.776404 9.543972 10.038473 9.164281 10.147384 29 C 6.300792 8.815381 8.849102 8.406141 9.380275 30 C 4.984335 7.665538 7.636666 7.022839 7.996425 31 C 8.206946 10.807180 11.295615 10.590443 11.573489 32 H 7.352530 7.004214 5.488616 4.589520 3.634864 33 H 7.403506 7.220799 2.672131 4.912679 4.559748 34 H 3.029551 2.588484 4.466045 2.453656 2.858630 35 H 6.225934 2.686565 4.494574 6.022446 6.412149 36 H 3.737802 5.605990 3.100017 3.330316 4.070365 37 H 2.448091 6.675933 8.134186 5.282161 6.154862 38 H 4.441558 8.137418 9.437330 7.231533 8.166177 39 H 6.788551 9.990837 11.160295 9.495754 10.457399 40 H 7.124585 9.297695 8.990683 9.018250 9.974829 41 H 4.911068 7.244250 6.709833 6.562629 7.509347 42 H 5.284493 6.488345 2.225364 3.351624 3.508402 43 H 4.680674 6.983331 3.803025 2.603640 2.685632 6 7 8 9 10 6 N 0.000000 7 N 2.249963 0.000000 8 N 2.186368 1.355630 0.000000 9 N 8.209223 6.639868 6.148861 0.000000 10 N 15.704627 14.233342 13.647808 7.606123 0.000000 11 C 1.352047 1.319569 2.090019 7.844859 15.439421 12 C 1.317420 2.198601 1.342714 7.205770 14.596100 13 C 3.610165 2.430946 1.452418 4.878407 12.287826 14 C 4.484970 2.907060 2.445806 3.774701 11.359342 15 C 4.984582 3.840387 3.327369 3.623315 10.995445 16 C 5.607870 4.352081 4.251373 4.065866 11.187214 17 C 6.228368 5.334822 5.198915 4.861000 11.439630 18 C 6.522686 6.010157 5.574781 5.116614 11.284030 19 C 5.753250 5.472580 4.782256 5.061666 11.476399 20 C 4.835027 4.372350 3.571862 4.549025 11.497168 21 C 5.809517 4.377477 3.781360 2.405866 9.933348 22 C 7.099662 5.415056 5.049270 1.298025 8.864928 23 C 9.186871 7.250295 7.168503 2.300365 7.769908 24 C 9.317537 7.576370 7.250294 1.376569 6.858834 25 C 10.648980 8.986791 8.573130 2.456085 5.384734 26 C 11.824620 10.047064 9.744490 3.741250 4.823034 27 C 13.059488 11.345595 10.973424 4.876005 3.501786 28 C 13.243713 11.697690 11.174012 5.071908 2.585971 29 C 12.211317 10.806960 10.173966 4.215324 3.504468 30 C 10.884029 9.436556 8.837896 2.831045 4.826375 31 C 14.603339 13.101753 12.540558 6.472537 1.151471 32 H 2.146996 2.100102 3.131734 8.610172 16.215799 33 H 2.144120 3.228049 2.131964 7.343776 14.506280 34 H 5.886448 4.309140 4.494661 4.170510 11.295029 35 H 7.573300 7.094415 6.653942 5.517786 11.004387 36 H 6.075470 4.923867 4.065317 2.547757 9.669029 37 H 10.039925 8.021258 8.057656 3.342891 7.737719 38 H 11.862504 9.961296 9.801860 4.101214 5.624858 39 H 13.968905 12.184533 11.881434 5.842809 3.480638 40 H 12.533011 11.282030 10.543026 4.845117 3.484916 41 H 10.106536 8.806835 8.101390 2.447339 5.646115 42 H 3.933421 3.307738 2.065803 4.948334 12.093186 43 H 4.153209 2.761505 2.080734 5.040258 12.305096 11 12 13 14 15 11 C 0.000000 12 C 2.086894 0.000000 13 C 3.478859 2.543575 0.000000 14 C 4.080789 3.609552 1.516521 0.000000 15 C 4.761338 4.145488 2.687335 1.554676 0.000000 16 C 5.170477 5.055879 3.901892 2.591458 1.485904 17 C 5.936250 5.762434 4.994608 3.822737 2.458231 18 C 6.523831 5.914397 5.305251 4.361822 2.819065 19 C 5.962397 4.986115 4.486805 3.855688 2.417278 20 C 4.999515 3.926372 3.166385 2.664024 1.475892 21 C 5.522791 4.811404 2.598447 1.472973 1.574327 22 C 6.635878 6.182583 3.869617 2.621011 2.691379 23 C 8.504934 8.397430 6.063477 4.792747 4.902317 24 C 8.818386 8.385793 6.014324 4.835238 4.755686 25 C 10.220820 9.656091 7.282541 6.183726 5.992812 26 C 11.301732 10.882002 8.478364 7.340563 7.209760 27 C 12.594387 12.070581 9.671436 8.584142 8.384107 28 C 12.915766 12.176014 9.833616 8.842193 8.534390 29 C 11.987821 11.099055 8.827928 7.912994 7.538783 30 C 10.623822 9.797431 7.505705 6.546039 6.210393 31 C 14.312835 13.510723 11.187562 10.234159 9.891542 32 H 1.080771 3.130639 4.461790 4.906637 5.553925 33 H 3.144925 1.080177 2.887990 4.043067 4.405193 34 H 5.208407 5.457693 4.173926 2.770210 2.223946 35 H 7.596246 6.967667 6.329900 5.348390 3.795981 36 H 6.002487 4.928369 2.761851 2.184332 2.207201 37 H 9.269868 9.316511 7.006335 5.735114 5.880492 38 H 11.225007 11.002269 8.598866 7.407676 7.381696 39 H 13.443851 13.012966 10.596484 9.484546 9.322230 40 H 12.420490 11.374199 9.196999 8.384595 7.937411 41 H 9.949377 8.979542 6.773496 5.905595 5.501815 42 H 4.144844 2.670431 1.086246 2.173410 2.890627 43 H 3.881251 3.192641 1.094002 2.119814 3.546462 16 17 18 19 20 16 C 0.000000 17 C 1.343581 0.000000 18 C 2.412904 1.453300 0.000000 19 C 2.746234 2.360247 1.340468 0.000000 20 C 2.442190 2.734134 2.355586 1.325325 0.000000 21 C 2.643764 3.732848 4.051996 3.622267 2.646803 22 C 3.136029 4.176167 4.682800 4.600857 3.890188 23 C 4.797068 5.658696 6.381116 6.657904 6.164512 24 C 4.898635 5.645820 6.063140 6.218792 5.797001 25 C 6.154561 6.731462 6.959951 7.135504 6.857357 26 C 7.218159 7.773066 8.111134 8.404133 8.156346 27 C 8.425664 8.880866 9.085111 9.374312 9.213919 28 C 8.717355 9.084449 9.065667 9.254638 9.166804 29 C 7.864423 8.215544 8.055326 8.122744 8.036207 30 C 6.556525 7.005934 6.942891 6.986644 6.803432 31 C 10.080095 10.377152 10.274751 10.466153 10.444402 32 H 5.737077 6.444102 7.159799 6.741260 5.871392 33 H 5.478485 6.078430 5.974073 4.876259 3.876019 34 H 1.081653 2.106942 3.398057 3.827386 3.429428 35 H 3.300423 2.193112 1.088425 2.157014 3.323112 36 H 3.482413 4.383885 4.363506 3.686147 2.718875 37 H 5.627817 6.437579 7.248054 7.627437 7.175772 38 H 7.259674 7.878944 8.400325 8.767874 8.468271 39 H 9.282363 9.733164 10.008226 10.360542 10.207085 40 H 8.362100 8.632991 8.295205 8.273215 8.252633 41 H 6.009822 6.444342 6.238181 6.139397 5.943712 42 H 4.296370 5.227640 5.238809 4.217801 2.922661 43 H 4.687738 5.881681 6.282626 5.512274 4.192979 21 22 23 24 25 21 C 0.000000 22 C 1.477260 0.000000 23 C 3.887794 2.421907 0.000000 24 C 3.613068 2.218868 1.365071 0.000000 25 C 4.858788 3.586183 2.541306 1.474270 0.000000 26 C 6.099825 4.727632 3.032117 2.509007 1.398527 27 C 7.277964 5.975010 4.414521 3.778362 2.420229 28 C 7.441520 6.307188 5.219840 4.272880 2.798765 29 C 6.466982 5.507169 4.954350 3.760646 2.419204 30 C 5.109072 4.122855 3.772167 2.482473 1.397959 31 C 8.816959 7.723627 6.631078 5.707367 4.233264 32 H 6.359404 7.360466 9.056220 9.494589 10.929218 33 H 5.011612 6.457550 8.783577 8.607105 9.781042 34 H 2.974098 3.117723 4.367364 4.766631 6.112001 35 H 4.858557 5.296097 6.754193 6.348319 7.063043 36 H 1.085416 2.120188 4.467408 3.892602 4.916683 37 H 4.931247 3.481289 1.079965 2.206345 2.944192 38 H 6.306366 4.854083 2.733305 2.737699 2.158859 39 H 8.226549 6.871975 5.076593 4.653858 3.403583 40 H 6.919956 6.139156 5.895619 4.628679 3.402579 41 H 4.439892 3.713634 4.031503 2.667090 2.140699 42 H 2.766688 4.154110 6.482685 6.205374 7.340702 43 H 3.052563 4.059442 6.025908 6.055947 7.314322 26 27 28 29 30 26 C 0.000000 27 C 1.383622 0.000000 28 C 2.407706 1.397813 0.000000 29 C 2.779181 2.416277 1.396994 0.000000 30 C 2.406244 2.781344 2.409027 1.384559 0.000000 31 C 3.719498 2.453957 1.434500 2.455316 3.721916 32 H 11.944346 13.267111 13.667037 12.796399 11.420738 33 H 11.067846 12.185723 12.167964 11.014692 9.768867 34 H 7.034640 8.314067 8.775295 8.060455 6.733586 35 H 8.154638 9.015172 8.924088 7.941367 6.953931 36 H 6.247198 7.302085 7.276832 6.174471 4.887849 37 H 2.919192 4.255559 5.296485 5.313935 4.313594 38 H 1.084680 2.130622 3.384378 3.863788 3.395055 39 H 2.146740 1.084321 2.152013 3.397831 3.865654 40 H 3.863597 3.397741 2.150857 1.084428 2.147119 41 H 3.383430 3.864295 3.394684 2.147468 1.083027 42 H 8.618450 9.721262 9.728219 8.620102 7.359235 43 H 8.434934 9.632723 9.856316 8.920730 7.614890 31 32 33 34 35 31 C 0.000000 32 H 15.079238 0.000000 33 H 13.453673 4.159201 0.000000 34 H 10.168848 5.637500 6.036721 0.000000 35 H 10.048801 8.207174 6.970057 4.185890 0.000000 36 H 8.589792 6.933835 4.901350 3.982417 5.097271 37 H 6.637346 9.740798 9.758741 5.071717 7.565459 38 H 4.582770 11.788328 11.289380 6.916566 8.500088 39 H 2.670802 14.074123 13.169154 9.091561 9.916649 40 H 2.672571 13.277996 11.188752 8.676514 8.123605 41 H 4.600102 10.797783 8.876668 6.331820 6.296117 42 H 11.027692 5.195575 2.580903 4.783089 6.207345 43 H 11.207016 4.781840 3.571865 4.777161 7.286375 36 37 38 39 40 36 H 0.000000 37 H 5.540314 0.000000 38 H 6.613475 2.252785 0.000000 39 H 8.307590 4.706712 2.455833 0.000000 40 H 6.483423 6.335976 4.948179 4.291346 0.000000 41 H 4.065709 4.781499 4.285693 4.948615 2.481947 42 H 2.512823 7.489285 8.870471 10.698910 8.866200 43 H 3.189031 6.905992 8.500659 10.516811 9.335872 41 42 43 41 H 0.000000 42 H 6.519748 0.000000 43 H 6.961177 1.779012 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170987 0.0636209 0.0614694 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.3994559787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3448 2671. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3291 2687. Error on total polarization charges = 0.01034 SCF Done: E(RCAM-B3LYP) = -1754.11910607 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99959 -24.79840 -24.78796 -19.24906 -14.51290 Alpha occ. eigenvalues -- -14.45212 -14.41952 -14.41641 -14.41121 -10.36948 Alpha occ. eigenvalues -- -10.36864 -10.35793 -10.34754 -10.34151 -10.32874 Alpha occ. eigenvalues -- -10.32337 -10.32070 -10.31468 -10.31389 -10.31035 Alpha occ. eigenvalues -- -10.31035 -10.30088 -10.30022 -10.29549 -10.28876 Alpha occ. eigenvalues -- -10.28796 -10.28635 -10.28049 -10.27624 -10.25427 Alpha occ. eigenvalues -- -8.06109 -6.02607 -6.02206 -6.01916 -1.31361 Alpha occ. eigenvalues -- -1.30856 -1.18518 -1.14713 -1.06695 -1.00500 Alpha occ. eigenvalues -- -1.00118 -0.99073 -0.96486 -0.94341 -0.93126 Alpha occ. eigenvalues -- -0.89362 -0.88879 -0.84774 -0.84405 -0.83777 Alpha occ. eigenvalues -- -0.83056 -0.79959 -0.74014 -0.72512 -0.71828 Alpha occ. eigenvalues -- -0.70233 -0.69920 -0.69440 -0.68477 -0.65561 Alpha occ. eigenvalues -- -0.64136 -0.63487 -0.63122 -0.62290 -0.60905 Alpha occ. eigenvalues -- -0.60621 -0.59048 -0.58290 -0.56540 -0.56138 Alpha occ. eigenvalues -- -0.55513 -0.54492 -0.54013 -0.53539 -0.53131 Alpha occ. eigenvalues -- -0.52178 -0.51618 -0.50970 -0.50613 -0.50488 Alpha occ. eigenvalues -- -0.50216 -0.49007 -0.48356 -0.47738 -0.47350 Alpha occ. eigenvalues -- -0.46804 -0.45598 -0.44714 -0.44465 -0.44211 Alpha occ. eigenvalues -- -0.43536 -0.43246 -0.42340 -0.42117 -0.40374 Alpha occ. eigenvalues -- -0.39513 -0.38810 -0.36618 -0.36158 -0.35721 Alpha occ. eigenvalues -- -0.35243 -0.34437 -0.34033 -0.33324 -0.32626 Alpha occ. eigenvalues -- -0.30794 -0.28706 -0.27164 Alpha virt. eigenvalues -- -0.05320 -0.02028 0.01520 0.03437 0.04447 Alpha virt. eigenvalues -- 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2.53887 Alpha virt. eigenvalues -- 2.54193 2.55380 2.56143 2.56444 2.56814 Alpha virt. eigenvalues -- 2.57443 2.60047 2.60519 2.60998 2.63481 Alpha virt. eigenvalues -- 2.64338 2.64676 2.66047 2.66608 2.66850 Alpha virt. eigenvalues -- 2.66899 2.68013 2.69200 2.69296 2.70158 Alpha virt. eigenvalues -- 2.70834 2.71377 2.72803 2.73894 2.74374 Alpha virt. eigenvalues -- 2.74912 2.75653 2.76686 2.77109 2.80629 Alpha virt. eigenvalues -- 2.81292 2.83588 2.84567 2.84906 2.86324 Alpha virt. eigenvalues -- 2.87731 2.90231 2.90838 2.91545 2.92700 Alpha virt. eigenvalues -- 2.93495 2.94376 2.96533 2.97700 2.99771 Alpha virt. eigenvalues -- 3.02153 3.03415 3.04624 3.09107 3.10544 Alpha virt. eigenvalues -- 3.12234 3.12509 3.13522 3.15628 3.16050 Alpha virt. eigenvalues -- 3.19457 3.22940 3.25768 3.26491 3.27197 Alpha virt. eigenvalues -- 3.32489 3.33816 3.34176 3.37597 3.43690 Alpha virt. eigenvalues -- 3.47547 3.47933 3.49933 3.52321 3.54593 Alpha virt. eigenvalues -- 3.56576 3.59287 3.59589 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -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 -0.000286 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.010984 -0.000067 0.000002 0.000000 -0.000019 -0.000065 23 C -0.069874 -0.022306 0.000083 0.000005 -0.000257 0.013062 24 C 0.324355 -0.047456 0.006512 0.000672 0.006592 -0.038206 25 C 4.816170 0.541390 -0.022153 -0.023903 -0.025404 0.485625 26 C 0.541390 4.953191 0.507883 -0.036573 -0.049713 -0.069968 27 C -0.022153 0.507883 4.834165 0.538260 -0.027450 -0.049009 28 C -0.023903 -0.036573 0.538260 4.900312 0.535434 -0.033682 29 C -0.025404 -0.049713 -0.027450 0.535434 4.862071 0.482622 30 C 0.485625 -0.069968 -0.049009 -0.033682 0.482622 4.994021 31 C 0.001108 0.005037 -0.040594 0.218808 -0.040720 0.004617 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 -0.000010 37 H -0.006806 0.002679 0.000118 -0.000000 0.000003 -0.000257 38 H -0.034144 0.371467 -0.033546 0.003498 0.000555 0.005019 39 H 0.002713 -0.028142 0.377519 -0.041038 0.004150 0.000626 40 H 0.003005 0.000577 0.004219 -0.042003 0.378107 -0.028529 41 H -0.041099 0.004949 0.000478 0.003715 -0.035995 0.374685 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 0.001993 -0.000001 0.003953 2 F -0.000000 -0.000000 -0.000000 -0.001219 0.000343 0.000000 3 F 0.000000 0.000000 0.002379 -0.000010 -0.000010 0.000630 4 O 0.000000 0.000006 0.000001 0.006856 0.000000 0.001481 5 H -0.000000 -0.000046 -0.000018 0.000390 -0.000000 -0.000115 6 N 0.000000 -0.040068 -0.029562 0.000000 0.000000 0.000000 7 N 0.000000 -0.046878 0.003140 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004953 -0.041321 0.000010 0.000000 0.000115 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000430 10 N 0.948292 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403022 0.004912 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005516 0.392643 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000763 0.000209 0.000000 -0.004460 14 C -0.000000 0.000001 -0.000008 -0.003476 -0.000007 -0.026627 15 C 0.000000 0.000000 0.000083 -0.038209 0.000158 -0.020958 16 C 0.000000 0.000000 -0.000001 0.369047 0.003262 0.002413 17 C 0.000000 -0.000000 -0.000000 -0.026136 -0.043504 0.000105 18 C -0.000000 -0.000000 0.000000 0.005190 0.364161 0.000045 19 C -0.000000 0.000000 -0.000001 0.000618 -0.025180 0.000029 20 C 0.000000 0.000000 -0.000019 0.003612 0.003368 -0.008249 21 C -0.000000 0.000000 0.000004 -0.001278 0.000107 0.383621 22 C 0.000000 0.000000 0.000000 0.001299 -0.000006 -0.019503 23 C -0.000000 -0.000000 -0.000000 -0.000080 0.000000 0.000003 24 C -0.000003 0.000000 0.000000 -0.000005 0.000000 0.000474 25 C 0.001108 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005037 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040594 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.218808 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040720 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004617 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.684468 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.525077 -0.000117 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000117 0.493305 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.532079 -0.000098 -0.000128 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.551789 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000128 -0.000002 0.505997 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000220 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006026 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006202 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000200 -0.000000 -0.000000 -0.000000 0.000000 0.000097 42 H 0.000000 0.000005 0.001501 -0.000012 0.000000 0.001648 43 H -0.000000 -0.000001 -0.000018 -0.000009 -0.000000 0.000656 37 38 39 40 41 42 1 S -0.027867 0.000009 -0.000000 -0.000000 0.000136 -0.000012 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 0.010263 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002866 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000064 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000202 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003639 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033162 9 N 0.004625 0.000006 0.000001 -0.000004 0.019141 -0.000003 10 N 0.000000 -0.000001 0.000540 0.000523 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000235 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002705 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.376978 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024634 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001817 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000208 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000012 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000129 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000352 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000048 0.000317 22 C 0.001832 -0.000001 -0.000000 0.000000 -0.000343 0.000230 23 C 0.358096 0.004775 0.000005 0.000001 0.000651 -0.000000 24 C -0.003354 -0.011925 -0.000178 -0.000178 -0.012399 0.000000 25 C -0.006806 -0.034144 0.002713 0.003005 -0.041099 0.000000 26 C 0.002679 0.371467 -0.028142 0.000577 0.004949 -0.000000 27 C 0.000118 -0.033546 0.377519 0.004219 0.000478 -0.000000 28 C -0.000000 0.003498 -0.041038 -0.042003 0.003715 0.000000 29 C 0.000003 0.000555 0.004150 0.378107 -0.035995 -0.000000 30 C -0.000257 0.005019 0.000626 -0.028529 0.374685 -0.000000 31 C 0.000000 -0.000220 -0.006026 -0.006202 -0.000200 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000005 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001501 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000097 0.001648 37 H 0.497050 0.001860 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001860 0.572781 -0.004756 0.000015 -0.000138 0.000000 39 H -0.000001 -0.004756 0.556502 -0.000141 0.000014 0.000000 40 H 0.000000 0.000015 -0.000141 0.558804 -0.004756 -0.000000 41 H -0.000011 -0.000138 0.000014 -0.004756 0.560205 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.519188 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020390 43 1 S 0.000072 2 F -0.000000 3 F 0.000322 4 O -0.000035 5 H 0.000214 6 N -0.000165 7 N -0.000093 8 N -0.041311 9 N -0.000004 10 N 0.000000 11 C 0.000166 12 C 0.001444 13 C 0.380954 14 C -0.039768 15 C 0.005529 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004146 22 C -0.000038 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 -0.000018 34 H -0.000009 35 H -0.000000 36 H 0.000656 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020390 43 H 0.539708 Mulliken charges: 1 1 S 0.296311 2 F -0.290163 3 F -0.282882 4 O -0.568958 5 H 0.351998 6 N -0.493665 7 N -0.325023 8 N -0.247180 9 N -0.488874 10 N -0.496969 11 C 0.224546 12 C 0.284294 13 C -0.073542 14 C 0.312843 15 C -0.104543 16 C -0.121200 17 C 0.316792 18 C -0.139801 19 C -0.141515 20 C 0.325288 21 C -0.146550 22 C 0.111785 23 C -0.350886 24 C 0.257728 25 C 0.092234 26 C -0.138421 27 C -0.096421 28 C 0.079207 29 C -0.090830 30 C -0.128466 31 C 0.231634 32 H 0.148655 33 H 0.172336 34 H 0.149309 35 H 0.145622 36 H 0.179234 37 H 0.172104 38 H 0.124747 39 H 0.138213 40 H 0.136562 41 H 0.130916 42 H 0.166641 43 H 0.176891 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296311 2 F -0.290163 3 F -0.282882 4 O -0.216960 6 N -0.493665 7 N -0.325023 8 N -0.247180 9 N -0.488874 10 N -0.496969 11 C 0.373201 12 C 0.456630 13 C 0.269990 14 C 0.312843 15 C -0.104543 16 C 0.028109 17 C 0.316792 18 C 0.005821 19 C -0.141515 20 C 0.325288 21 C 0.032684 22 C 0.111785 23 C -0.178782 24 C 0.257728 25 C 0.092234 26 C -0.013674 27 C 0.041793 28 C 0.079207 29 C 0.045731 30 C 0.002450 31 C 0.231634 Electronic spatial extent (au): = 100035.8250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2103 Y= -4.6167 Z= -3.0147 Tot= 6.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.5912 YY= -242.7553 ZZ= -300.5924 XY= 26.4304 XZ= 32.0589 YZ= -71.4533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 76.0551 YY= -9.1090 ZZ= -66.9461 XY= 26.4304 XZ= 32.0589 YZ= -71.4533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.2939 YYY= -4758.4013 ZZZ= -6366.6930 XYY= -149.1893 XXY= -1170.4914 XXZ= -1067.9561 XZZ= -124.7738 YZZ= -2982.5329 YYZ= -2109.5677 XYZ= 302.9989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7578.4822 YYYY= -70843.1591 ZZZZ= -118465.6269 XXXY= -6817.8310 XXXZ= -3856.9810 YYYX= -6265.6892 YYYZ= -37526.7588 ZZZX= -2282.5755 ZZZY= -59238.7577 XXYY= -10407.8705 XXZZ= -12061.8612 YYZZ= -39554.0170 XXYZ= -8031.9599 YYXZ= 1119.2134 ZZXY= -84.6380 N-N= 2.857399455979D+03 E-N=-9.820727229415D+03 KE= 1.741404011240D+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 -0.000436218 0.000926243 0.001255531 2 9 -0.002363406 -0.000973908 -0.000801804 3 9 -0.002218434 0.000594071 0.000712646 4 8 -0.000180332 -0.000484347 -0.002987069 5 1 -0.000861083 0.000823071 0.002439075 6 7 -0.000350657 -0.000742434 -0.001766232 7 7 0.000876203 0.001195890 -0.001178800 8 7 0.000001078 0.000595307 -0.002707098 9 7 0.000033075 0.001178150 0.000090858 10 7 -0.003654104 0.005784150 0.013494789 11 6 -0.001483998 -0.003557567 -0.001015725 12 6 0.000144571 0.002189750 0.005400496 13 6 0.000945822 0.001182943 0.001469188 14 6 0.002032481 -0.001201889 0.001423696 15 6 -0.001781220 0.000979130 -0.001568900 16 6 0.000696641 0.000438494 0.000274538 17 6 0.002583604 0.001889492 0.001143544 18 6 -0.002024557 -0.002477625 0.000867144 19 6 0.000971346 0.004498295 -0.000667706 20 6 0.001925994 -0.004185639 -0.000267612 21 6 0.001375619 0.000019136 -0.000123925 22 6 0.000481706 0.000008585 -0.001951706 23 6 -0.000638834 -0.000906120 0.000993269 24 6 -0.000145616 -0.000962723 -0.000381533 25 6 -0.000072181 0.000074961 0.000112242 26 6 -0.000516573 -0.001474891 0.000117578 27 6 -0.000736505 -0.000868185 0.001057062 28 6 0.000275303 -0.000422241 -0.001015537 29 6 0.000518978 0.002001310 0.000387538 30 6 0.000072793 0.000420450 0.000068331 31 6 0.003839207 -0.005944190 -0.014091460 32 1 -0.000075739 -0.000134937 0.000186150 33 1 0.000331797 -0.000448124 0.000433628 34 1 0.000149877 0.000072207 0.000158333 35 1 -0.000006175 0.000031917 -0.000678067 36 1 0.000163177 -0.000494949 -0.000557989 37 1 0.000199310 -0.000043570 -0.000322161 38 1 0.000006328 0.000561041 0.000385031 39 1 0.000162893 -0.000265150 -0.000615425 40 1 0.000158217 -0.000214414 -0.000506924 41 1 -0.000152509 0.000287553 0.000698158 42 1 0.000198714 -0.000836637 0.000261283 43 1 -0.000446590 0.000887397 -0.000224437 ------------------------------------------------------------------- Cartesian Forces: Max 0.014091460 RMS 0.002306807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015130140 RMS 0.001237998 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00547 0.00998 0.01067 0.01106 0.01217 Eigenvalues --- 0.01432 0.01583 0.01632 0.01632 0.01640 Eigenvalues --- 0.01712 0.01802 0.01803 0.01935 0.01938 Eigenvalues --- 0.02023 0.02115 0.02123 0.02126 0.02173 Eigenvalues --- 0.02178 0.02182 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02240 0.02268 0.02397 0.02480 Eigenvalues --- 0.02512 0.02545 0.02561 0.02591 0.02600 Eigenvalues --- 0.02753 0.02843 0.04523 0.04580 0.04612 Eigenvalues --- 0.05631 0.09021 0.09248 0.11203 0.12677 Eigenvalues --- 0.15105 0.15699 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17478 0.20097 0.20487 0.22000 Eigenvalues --- 0.22008 0.22653 0.22888 0.22967 0.23135 Eigenvalues --- 0.23665 0.23677 0.23976 0.24000 0.24500 Eigenvalues --- 0.24655 0.24755 0.24996 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.30376 0.30419 Eigenvalues --- 0.30704 0.32656 0.33240 0.33867 0.34354 Eigenvalues --- 0.34885 0.34995 0.35234 0.35250 0.35348 Eigenvalues --- 0.35435 0.35465 0.35477 0.35631 0.35795 Eigenvalues --- 0.35901 0.35973 0.35999 0.36702 0.37930 Eigenvalues --- 0.40349 0.42123 0.42716 0.45973 0.45994 Eigenvalues --- 0.47045 0.47670 0.47899 0.48365 0.48853 Eigenvalues --- 0.49783 0.50600 0.51417 0.52817 0.53777 Eigenvalues --- 0.54991 0.55483 0.57057 0.58798 0.59296 Eigenvalues --- 0.61961 0.64870 1.33541 RFO step: Lambda=-6.90651908D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01684644 RMS(Int)= 0.00013612 Iteration 2 RMS(Cart)= 0.00020148 RMS(Int)= 0.00001208 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00002 0.00000 -0.00011 -0.00011 3.29648 R2 3.24376 -0.00068 0.00000 -0.00222 -0.00222 3.24153 R3 2.53348 0.00268 0.00000 0.00469 0.00469 2.53817 R4 2.56236 -0.00214 0.00000 -0.00397 -0.00397 2.55839 R5 1.85964 -0.00271 0.00000 -0.00535 -0.00535 1.85429 R6 2.61040 0.00003 0.00000 0.00005 0.00005 2.61046 R7 2.55500 0.00168 0.00000 0.00349 0.00350 2.55849 R8 2.48956 0.00395 0.00000 0.00657 0.00657 2.49613 R9 2.56177 0.00083 0.00000 0.00106 0.00106 2.56283 R10 2.49362 -0.00087 0.00000 -0.00142 -0.00142 2.49221 R11 2.53736 -0.00272 0.00000 -0.00503 -0.00503 2.53233 R12 2.74467 0.00071 0.00000 0.00188 0.00188 2.74655 R13 2.45291 0.00107 0.00000 0.00168 0.00168 2.45459 R14 2.60134 0.00168 0.00000 0.00352 0.00352 2.60486 R15 2.17597 0.01513 0.00000 0.01132 0.01132 2.18729 R16 2.04236 -0.00002 0.00000 -0.00005 -0.00005 2.04231 R17 2.04124 -0.00020 0.00000 -0.00056 -0.00056 2.04068 R18 2.86581 -0.00008 0.00000 -0.00026 -0.00026 2.86555 R19 2.05271 -0.00066 0.00000 -0.00186 -0.00186 2.05084 R20 2.06736 -0.00096 0.00000 -0.00278 -0.00278 2.06459 R21 2.93791 0.00167 0.00000 0.00659 0.00658 2.94449 R22 2.78352 -0.00089 0.00000 -0.00374 -0.00376 2.77976 R23 2.80795 -0.00105 0.00000 -0.00351 -0.00351 2.80444 R24 2.78903 -0.00068 0.00000 -0.00201 -0.00200 2.78703 R25 2.97505 0.00019 0.00000 0.00183 0.00185 2.97690 R26 2.53900 -0.00010 0.00000 -0.00038 -0.00039 2.53861 R27 2.04403 -0.00008 0.00000 -0.00023 -0.00023 2.04379 R28 2.74634 -0.00101 0.00000 -0.00263 -0.00263 2.74371 R29 2.53312 0.00212 0.00000 0.00399 0.00399 2.53711 R30 2.05682 -0.00017 0.00000 -0.00048 -0.00048 2.05634 R31 2.50450 0.00251 0.00000 0.00435 0.00436 2.50886 R32 2.79162 0.00007 0.00000 0.00021 0.00021 2.79183 R33 2.05114 -0.00049 0.00000 -0.00139 -0.00139 2.04975 R34 2.57961 -0.00021 0.00000 -0.00043 -0.00043 2.57918 R35 2.04084 -0.00021 0.00000 -0.00058 -0.00058 2.04026 R36 2.78597 0.00009 0.00000 0.00024 0.00024 2.78621 R37 2.64283 0.00080 0.00000 0.00174 0.00174 2.64457 R38 2.64176 0.00104 0.00000 0.00225 0.00225 2.64401 R39 2.61467 -0.00059 0.00000 -0.00120 -0.00120 2.61346 R40 2.04975 -0.00061 0.00000 -0.00173 -0.00173 2.04802 R41 2.64148 0.00081 0.00000 0.00176 0.00176 2.64324 R42 2.04907 -0.00034 0.00000 -0.00097 -0.00097 2.04810 R43 2.63994 0.00051 0.00000 0.00111 0.00111 2.64105 R44 2.71081 -0.00064 0.00000 -0.00158 -0.00158 2.70923 R45 2.61644 -0.00067 0.00000 -0.00139 -0.00139 2.61505 R46 2.04927 -0.00028 0.00000 -0.00078 -0.00078 2.04849 R47 2.04662 -0.00039 0.00000 -0.00109 -0.00109 2.04554 A1 1.55008 0.00145 0.00000 0.00516 0.00515 1.55524 A2 1.87201 -0.00009 0.00000 -0.00059 -0.00059 1.87142 A3 1.79485 0.00087 0.00000 0.00608 0.00607 1.80092 A4 1.79321 0.00172 0.00000 0.00566 0.00566 1.79887 A5 1.90474 0.00075 0.00000 0.00190 0.00189 1.90663 A6 2.09243 0.00017 0.00000 0.00123 0.00124 2.09367 A7 2.28587 -0.00092 0.00000 -0.00309 -0.00309 2.28278 A8 1.95623 -0.00031 0.00000 -0.00036 -0.00037 1.95587 A9 2.00251 -0.00212 0.00000 -0.00855 -0.00855 1.99396 A10 2.15567 0.00131 0.00000 0.00580 0.00580 2.16147 A11 2.12501 0.00081 0.00000 0.00274 0.00274 2.12775 A12 1.92942 -0.00122 0.00000 -0.00505 -0.00506 1.92436 A13 2.20869 0.00105 0.00000 0.00526 0.00525 2.21395 A14 2.14501 0.00018 0.00000 -0.00015 -0.00015 2.14486 A15 1.93584 -0.00130 0.00000 -0.00531 -0.00532 1.93052 A16 1.88597 0.00054 0.00000 0.00506 0.00507 1.89103 A17 1.89857 0.00044 0.00000 0.00062 0.00060 1.89918 A18 1.95796 0.00064 0.00000 0.00526 0.00526 1.96323 A19 1.87596 0.00012 0.00000 -0.00208 -0.00209 1.87387 A20 1.90879 -0.00045 0.00000 -0.00374 -0.00374 1.90505 A21 1.96701 0.00034 0.00000 0.00175 0.00173 1.96874 A22 2.01592 -0.00145 0.00000 -0.01139 -0.01137 2.00455 A23 1.99970 -0.00018 0.00000 0.00446 0.00447 2.00417 A24 2.13084 0.00116 0.00000 0.00664 0.00664 2.13748 A25 2.10702 -0.00003 0.00000 -0.00236 -0.00237 2.10465 A26 2.04038 -0.00020 0.00000 -0.00209 -0.00211 2.03827 A27 2.14737 0.00084 0.00000 0.00887 0.00886 2.15623 A28 1.93885 -0.00040 0.00000 -0.00164 -0.00166 1.93720 A29 2.08548 -0.00002 0.00000 -0.00405 -0.00407 2.08141 A30 2.10068 0.00047 0.00000 0.00177 0.00177 2.10246 A31 2.10407 0.00069 0.00000 0.00137 0.00137 2.10544 A32 2.08038 -0.00053 0.00000 -0.00184 -0.00184 2.07854 A33 2.09866 -0.00016 0.00000 0.00047 0.00047 2.09913 A34 2.11241 -0.00027 0.00000 -0.00043 -0.00043 2.11198 A35 2.07412 -0.00018 0.00000 -0.00001 -0.00002 2.07410 A36 2.08031 0.00046 0.00000 0.00119 0.00120 2.08151 A37 2.01144 0.00015 0.00000 0.00164 0.00161 2.01305 A38 2.06945 -0.00006 0.00000 0.00068 0.00063 2.07008 A39 2.18061 -0.00001 0.00000 0.00121 0.00116 2.18177 A40 2.16712 -0.00189 0.00000 -0.00664 -0.00660 2.16052 A41 2.05992 0.00087 0.00000 0.00422 0.00417 2.06409 A42 2.13004 -0.00187 0.00000 -0.00669 -0.00674 2.12329 A43 2.08042 0.00106 0.00000 0.00487 0.00485 2.08526 A44 2.18773 -0.00079 0.00000 -0.00012 -0.00010 2.18763 A45 2.03218 0.00017 0.00000 -0.00447 -0.00448 2.02770 A46 2.15947 -0.00158 0.00000 -0.00654 -0.00654 2.15293 A47 1.93429 0.00076 0.00000 0.00325 0.00327 1.93756 A48 1.93249 0.00060 0.00000 0.00378 0.00377 1.93626 A49 1.99077 -0.00100 0.00000 -0.00370 -0.00371 1.98706 A50 2.19675 0.00001 0.00000 -0.00009 -0.00009 2.19667 A51 2.09545 0.00099 0.00000 0.00385 0.00385 2.09930 A52 1.93653 -0.00084 0.00000 -0.00410 -0.00411 1.93242 A53 2.10270 0.00010 0.00000 0.00008 0.00008 2.10278 A54 2.24394 0.00074 0.00000 0.00404 0.00404 2.24798 A55 1.99105 0.00071 0.00000 0.00313 0.00312 1.99417 A56 2.07586 0.00051 0.00000 0.00190 0.00190 2.07776 A57 2.21627 -0.00122 0.00000 -0.00503 -0.00502 2.21125 A58 2.12376 -0.00098 0.00000 -0.00400 -0.00400 2.11976 A59 2.08711 0.00044 0.00000 0.00170 0.00170 2.08881 A60 2.07232 0.00054 0.00000 0.00230 0.00230 2.07461 A61 2.11004 -0.00037 0.00000 -0.00147 -0.00147 2.10857 A62 2.09871 0.00049 0.00000 0.00262 0.00262 2.10133 A63 2.07444 -0.00012 0.00000 -0.00115 -0.00115 2.07328 A64 2.09282 -0.00059 0.00000 -0.00247 -0.00247 2.09035 A65 2.10135 -0.00032 0.00000 -0.00257 -0.00257 2.09878 A66 2.08901 0.00091 0.00000 0.00504 0.00504 2.09405 A67 2.08855 0.00133 0.00000 0.00546 0.00546 2.09401 A68 2.09586 -0.00051 0.00000 -0.00212 -0.00213 2.09373 A69 2.09878 -0.00081 0.00000 -0.00333 -0.00333 2.09545 A70 2.09457 -0.00096 0.00000 -0.00421 -0.00421 2.09036 A71 2.08818 0.00100 0.00000 0.00530 0.00530 2.09348 A72 2.10043 -0.00003 0.00000 -0.00109 -0.00109 2.09935 A73 2.10808 0.00005 0.00000 0.00039 0.00039 2.10847 A74 2.07216 0.00065 0.00000 0.00403 0.00403 2.07620 A75 2.10294 -0.00071 0.00000 -0.00442 -0.00442 2.09852 A76 3.14071 0.00005 0.00000 0.00282 0.00282 3.14352 A77 3.14207 -0.00002 0.00000 -0.00092 -0.00092 3.14115 D1 0.01317 -0.00015 0.00000 -0.00780 -0.00780 0.00537 D2 3.13232 -0.00009 0.00000 -0.00474 -0.00475 3.12757 D3 -0.01219 0.00012 0.00000 0.00653 0.00653 -0.00566 D4 3.13437 0.00007 0.00000 0.00397 0.00398 3.13835 D5 -0.79884 -0.00019 0.00000 -0.00233 -0.00233 -0.80117 D6 1.76476 0.00030 0.00000 -0.00437 -0.00433 1.76043 D7 2.98584 -0.00037 0.00000 -0.00643 -0.00646 2.97937 D8 -0.00885 0.00002 0.00000 0.00013 0.00013 -0.00871 D9 3.13327 0.00006 0.00000 0.00244 0.00244 3.13571 D10 0.00998 -0.00011 0.00000 -0.00441 -0.00441 0.00557 D11 -3.11978 -0.00026 0.00000 -0.01018 -0.01020 -3.12999 D12 0.00248 -0.00014 0.00000 -0.00655 -0.00658 -0.00411 D13 3.12806 -0.00011 0.00000 -0.00459 -0.00461 3.12345 D14 0.00405 0.00008 0.00000 0.00401 0.00400 0.00805 D15 -3.13805 0.00005 0.00000 0.00174 0.00174 -3.13631 D16 -0.00826 0.00017 0.00000 0.00724 0.00722 -0.00104 D17 3.12201 0.00033 0.00000 0.01280 0.01279 3.13480 D18 -3.13148 0.00012 0.00000 0.00492 0.00490 -3.12657 D19 -0.00120 0.00028 0.00000 0.01048 0.01047 0.00927 D20 -0.90290 0.00037 0.00000 0.01887 0.01887 -0.88403 D21 -3.05575 0.00004 0.00000 0.01231 0.01231 -3.04344 D22 1.15683 0.00002 0.00000 0.01357 0.01358 1.17040 D23 2.21866 0.00043 0.00000 0.02140 0.02139 2.24006 D24 0.06581 0.00010 0.00000 0.01484 0.01484 0.08065 D25 -2.00479 0.00008 0.00000 0.01610 0.01610 -1.98869 D26 -0.01030 0.00015 0.00000 0.00682 0.00681 -0.00349 D27 -3.13088 0.00010 0.00000 0.00400 0.00399 -3.12689 D28 0.00055 -0.00004 0.00000 -0.00158 -0.00159 -0.00104 D29 -3.13920 -0.00005 0.00000 -0.00254 -0.00254 3.14144 D30 1.14356 -0.00030 0.00000 -0.00571 -0.00571 1.13785 D31 -1.37682 0.00017 0.00000 0.00340 0.00339 -1.37343 D32 -2.68525 -0.00017 0.00000 0.00161 0.00162 -2.68363 D33 -3.02876 -0.00008 0.00000 0.00066 0.00066 -3.02809 D34 0.73405 0.00039 0.00000 0.00977 0.00976 0.74381 D35 -0.57438 0.00005 0.00000 0.00798 0.00799 -0.56639 D36 -0.92986 -0.00017 0.00000 -0.00216 -0.00217 -0.93203 D37 2.83294 0.00031 0.00000 0.00695 0.00693 2.83987 D38 1.52451 -0.00003 0.00000 0.00515 0.00516 1.52967 D39 -0.05522 0.00046 0.00000 0.01467 0.01468 -0.04055 D40 -2.57233 0.00019 0.00000 0.00628 0.00627 -2.56607 D41 2.44923 0.00058 0.00000 0.00982 0.00982 2.45906 D42 -0.06788 0.00032 0.00000 0.00143 0.00142 -0.06647 D43 0.09698 0.00034 0.00000 0.00850 0.00851 0.10549 D44 2.65980 0.00051 0.00000 0.00791 0.00792 2.66772 D45 -2.34551 0.00001 0.00000 0.00210 0.00210 -2.34341 D46 0.21731 0.00018 0.00000 0.00151 0.00152 0.21883 D47 -2.88317 -0.00057 0.00000 -0.00747 -0.00746 -2.89063 D48 0.27179 -0.00058 0.00000 -0.00792 -0.00791 0.26388 D49 -0.29469 0.00009 0.00000 0.00367 0.00366 -0.29103 D50 2.86028 0.00008 0.00000 0.00321 0.00320 2.86347 D51 2.27417 0.00031 0.00000 -0.00200 -0.00199 2.27218 D52 -0.85405 0.00030 0.00000 -0.00245 -0.00244 -0.85650 D53 0.09797 0.00007 0.00000 -0.00707 -0.00708 0.09090 D54 3.07180 0.00027 0.00000 0.00779 0.00782 3.07962 D55 -2.45067 -0.00022 0.00000 -0.01463 -0.01466 -2.46532 D56 0.52316 -0.00001 0.00000 0.00023 0.00024 0.52340 D57 1.26934 -0.00025 0.00000 -0.00672 -0.00674 1.26261 D58 -2.04002 -0.00005 0.00000 0.00814 0.00816 -2.03186 D59 -0.19198 -0.00038 0.00000 -0.00483 -0.00482 -0.19680 D60 -2.55111 -0.00049 0.00000 -0.00767 -0.00767 -2.55879 D61 2.32350 -0.00045 0.00000 -0.01239 -0.01239 2.31111 D62 -0.03563 -0.00056 0.00000 -0.01524 -0.01524 -0.05087 D63 3.13934 -0.00024 0.00000 -0.00729 -0.00729 3.13205 D64 -0.19774 -0.00016 0.00000 -0.00285 -0.00285 -0.20059 D65 -0.01577 -0.00024 0.00000 -0.00685 -0.00685 -0.02261 D66 2.93034 -0.00015 0.00000 -0.00241 -0.00241 2.92794 D67 -2.82721 0.00009 0.00000 0.00375 0.00376 -2.82345 D68 0.52547 -0.00027 0.00000 -0.01337 -0.01338 0.51209 D69 0.50555 0.00001 0.00000 -0.00054 -0.00054 0.50501 D70 -2.42496 -0.00035 0.00000 -0.01766 -0.01767 -2.44263 D71 -0.28080 0.00016 0.00000 0.00432 0.00429 -0.27650 D72 2.63440 0.00055 0.00000 0.02262 0.02261 2.65701 D73 2.72176 0.00035 0.00000 0.01242 0.01237 2.73413 D74 -0.24506 -0.00015 0.00000 -0.00420 -0.00419 -0.24924 D75 -0.13723 0.00012 0.00000 0.00092 0.00092 -0.13631 D76 2.98069 0.00016 0.00000 0.00406 0.00406 2.98475 D77 1.19572 -0.00012 0.00000 0.00107 0.00106 1.19678 D78 -1.96954 -0.00008 0.00000 0.00421 0.00420 -1.96535 D79 -2.72765 0.00005 0.00000 0.00372 0.00372 -2.72393 D80 0.39027 0.00009 0.00000 0.00686 0.00686 0.39713 D81 0.00939 -0.00008 0.00000 -0.00434 -0.00433 0.00506 D82 -3.13421 -0.00007 0.00000 -0.00328 -0.00328 -3.13749 D83 -3.13768 -0.00003 0.00000 -0.00153 -0.00153 -3.13920 D84 0.00190 -0.00002 0.00000 -0.00047 -0.00047 0.00143 D85 -3.09607 -0.00003 0.00000 -0.00275 -0.00275 -3.09883 D86 0.04569 -0.00004 0.00000 -0.00283 -0.00283 0.04286 D87 0.04762 -0.00004 0.00000 -0.00386 -0.00385 0.04377 D88 -3.09380 -0.00004 0.00000 -0.00393 -0.00393 -3.09773 D89 -3.13964 0.00001 0.00000 0.00047 0.00047 -3.13917 D90 0.00532 -0.00001 0.00000 -0.00030 -0.00030 0.00502 D91 0.00178 0.00001 0.00000 0.00055 0.00055 0.00233 D92 -3.13644 -0.00000 0.00000 -0.00023 -0.00023 -3.13667 D93 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14006 D94 -0.00081 -0.00002 0.00000 -0.00091 -0.00091 -0.00172 D95 -0.00136 -0.00000 0.00000 -0.00008 -0.00008 -0.00144 D96 3.14094 -0.00002 0.00000 -0.00098 -0.00098 3.13996 D97 -0.00109 -0.00001 0.00000 -0.00045 -0.00045 -0.00154 D98 -3.14108 -0.00001 0.00000 -0.00050 -0.00050 -3.14157 D99 3.13719 0.00001 0.00000 0.00032 0.00032 3.13750 D100 -0.00280 0.00001 0.00000 0.00027 0.00027 -0.00253 D101 -0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00017 D102 -3.14062 -0.00000 0.00000 -0.00017 -0.00017 -3.14079 D103 3.13994 -0.00000 0.00000 -0.00007 -0.00007 3.13987 D104 -0.00062 -0.00000 0.00000 -0.00014 -0.00014 -0.00075 D105 0.00048 0.00001 0.00000 0.00058 0.00058 0.00105 D106 3.14145 0.00001 0.00000 0.00058 0.00058 -3.14116 D107 3.14103 0.00001 0.00000 0.00064 0.00064 -3.14151 D108 -0.00118 0.00001 0.00000 0.00064 0.00064 -0.00054 D109 0.00025 -0.00001 0.00000 -0.00048 -0.00048 -0.00023 D110 3.14112 0.00001 0.00000 0.00044 0.00044 3.14155 D111 -3.14072 -0.00001 0.00000 -0.00049 -0.00049 -3.14121 D112 0.00015 0.00001 0.00000 0.00044 0.00043 0.00058 Item Value Threshold Converged? Maximum Force 0.015130 0.000002 NO RMS Force 0.001238 0.000001 NO Maximum Displacement 0.117573 0.000006 NO RMS Displacement 0.016868 0.000004 NO Predicted change in Energy=-3.479510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.651989 5.317723 7.276621 2 9 0 -1.147282 7.896306 3.750746 3 9 0 3.794342 9.735636 3.870206 4 8 0 3.126105 5.697245 4.869127 5 1 0 3.393715 5.436080 3.961917 6 7 0 5.384884 7.344551 0.992852 7 7 0 4.553069 5.965598 2.556614 8 7 0 5.025335 7.099146 3.132186 9 7 0 1.998376 7.562176 8.461954 10 7 0 -0.378907 9.335777 15.471900 11 6 0 4.785902 6.163276 1.273649 12 6 0 5.515363 7.906199 2.181250 13 6 0 4.927569 7.277498 4.571296 14 6 0 3.512608 7.011453 5.047239 15 6 0 2.367850 8.057283 4.893559 16 6 0 1.028584 7.533771 4.526554 17 6 0 0.064007 8.363357 4.095238 18 6 0 0.250466 9.797306 4.225872 19 6 0 1.525474 10.216454 4.191351 20 6 0 2.570997 9.414359 4.353001 21 6 0 3.004180 7.644003 6.274096 22 6 0 2.250860 6.954827 7.341883 23 6 0 1.028364 5.511057 8.862852 24 6 0 1.304571 6.759009 9.341518 25 6 0 0.937036 7.296542 10.664328 26 6 0 0.277526 6.509236 11.614934 27 6 0 -0.063550 7.027921 12.850766 28 6 0 0.254469 8.354741 13.158819 29 6 0 0.914807 9.150859 12.218933 30 6 0 1.250421 8.621899 10.985024 31 6 0 -0.096272 8.896394 14.439049 32 1 0 4.516847 5.431870 0.524878 33 1 0 5.942971 8.874124 2.396682 34 1 0 0.833839 6.474231 4.622239 35 1 0 -0.599729 10.408395 4.522272 36 1 0 3.605561 8.449375 6.681835 37 1 0 0.501930 4.702101 9.346706 38 1 0 0.026924 5.478158 11.394422 39 1 0 -0.574205 6.410021 13.580196 40 1 0 1.161393 10.178950 12.458337 41 1 0 1.761896 9.231729 10.251402 42 1 0 5.266007 8.279389 4.815149 43 1 0 5.578708 6.549971 5.061549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188141 0.000000 3 F 5.975893 5.274188 0.000000 4 O 2.848348 4.934418 4.213429 0.000000 5 H 3.746315 5.168942 4.319154 0.981250 0.000000 6 N 7.584740 7.111934 4.065252 4.779247 4.052451 7 N 5.578035 6.135763 4.063788 2.730559 1.897200 8 N 5.632874 6.254541 3.001848 2.930762 2.473141 9 N 2.561751 5.674706 5.388281 4.202160 5.168905 10 N 9.350503 11.834185 12.335932 11.744907 12.724780 11 C 6.824371 6.658985 4.526262 3.987426 3.113484 12 C 6.898454 6.845016 3.026767 4.220510 3.711287 13 C 4.678560 6.161172 2.796099 2.414782 2.472826 14 C 3.361662 4.917157 2.980931 1.381394 1.916731 15 C 3.700896 3.699742 2.428786 2.478976 2.964972 16 C 3.586415 2.338312 3.595611 2.808875 3.211381 17 C 4.681749 1.343142 3.981105 4.133219 4.435502 18 C 5.598035 2.406916 3.562213 5.049116 5.382377 19 C 5.790723 3.566629 2.341385 4.841968 5.137601 20 C 5.116107 4.061132 1.353841 3.793608 4.081240 21 C 2.871420 4.864729 3.282982 2.403887 3.220688 22 C 1.744424 5.032894 4.708267 2.908967 3.877742 23 C 1.715346 6.046195 7.101001 4.514978 5.442395 24 C 2.542007 6.209811 6.707796 4.944452 5.920706 25 C 3.987912 7.245807 7.763600 6.397979 7.376917 26 C 4.704234 8.111689 9.097169 7.367473 8.332525 27 C 6.077741 9.205375 10.142264 8.697768 9.669450 28 C 6.765855 9.522968 10.035732 9.166656 10.146746 29 C 6.297842 8.805470 8.850703 8.416469 9.387379 30 C 4.983079 7.655732 7.637577 7.033917 8.004197 31 C 8.195344 10.786316 11.293434 10.592529 11.572557 32 H 7.335290 6.968646 5.498693 4.569145 3.615893 33 H 7.407720 7.284319 2.744099 4.913275 4.557282 34 H 3.008758 2.589717 4.468433 2.432930 2.840203 35 H 6.210605 2.684336 4.492846 6.016401 6.401993 36 H 3.738643 5.611300 3.097639 3.330166 4.064822 37 H 2.446810 6.651136 8.134403 5.284442 6.156062 38 H 4.429770 8.102591 9.430450 7.227199 8.159607 39 H 6.773781 9.957688 11.154723 9.491210 10.450083 40 H 7.121965 9.293148 8.993606 9.030055 9.983348 41 H 4.917402 7.246047 6.715983 6.581985 7.525118 42 H 5.281235 6.512295 2.275823 3.354037 3.509685 43 H 4.673767 6.983536 3.840797 2.603734 2.687775 6 7 8 9 10 6 N 0.000000 7 N 2.244722 0.000000 8 N 2.183174 1.356190 0.000000 9 N 8.203857 6.629371 6.146812 0.000000 10 N 15.710796 14.229797 13.655655 7.611602 0.000000 11 C 1.353897 1.318820 2.094598 7.835748 15.437952 12 C 1.320895 2.198372 1.340052 7.206579 14.609158 13 C 3.608171 2.433162 1.453412 4.878363 12.297088 14 C 4.478217 2.894752 2.442020 3.775774 11.367495 15 C 4.982569 3.822518 3.329067 3.621475 11.003660 16 C 5.612504 4.331492 4.255253 4.053230 11.181631 17 C 6.242956 5.316794 5.209652 4.842715 11.426733 18 C 6.544515 5.998400 5.592459 5.098567 11.273077 19 C 5.776960 5.468865 4.805046 5.050434 11.474017 20 C 4.846924 4.364582 3.588088 4.543343 11.503826 21 C 5.800773 4.363001 3.775386 2.409369 9.945199 22 C 7.091134 5.401624 5.043817 1.298914 8.870275 23 C 9.180297 7.238701 7.165077 2.304069 7.764562 24 C 9.310855 7.564203 7.246763 1.378432 6.859696 25 C 10.645333 8.976756 8.572416 2.459158 5.385438 26 C 11.815731 10.031400 9.738927 3.743166 4.826637 27 C 13.053574 11.331869 10.970534 4.878385 3.506565 28 C 13.242069 11.687289 11.174572 5.072466 2.591128 29 C 12.217579 10.804779 10.182089 4.220537 3.505665 30 C 10.888934 9.434061 8.845101 2.836958 4.826634 31 C 14.603133 13.091914 12.542173 6.472508 1.157464 32 H 2.151937 2.100983 3.136308 8.595236 16.205628 33 H 2.149836 3.227528 2.129218 7.353133 14.530678 34 H 5.885739 4.284646 4.492151 4.157304 11.286024 35 H 7.593388 7.081920 6.672692 5.511098 11.004255 36 H 6.062273 4.907583 4.054489 2.557144 9.691591 37 H 10.030586 8.007091 8.051539 3.346964 7.730772 38 H 11.848368 9.941350 9.791642 4.102332 5.627767 39 H 13.957984 12.165764 11.873949 5.843119 3.489519 40 H 12.543088 11.282727 10.554257 4.849652 3.487840 41 H 10.119695 8.812947 8.116722 2.458751 5.643356 42 H 3.936751 3.311026 2.069604 4.948838 12.105675 43 H 4.150087 2.769138 2.080926 5.040446 12.313786 11 12 13 14 15 11 C 0.000000 12 C 2.096099 0.000000 13 C 3.483681 2.540293 0.000000 14 C 4.071936 3.609084 1.516382 0.000000 15 C 4.747419 4.157677 2.695195 1.558155 0.000000 16 C 5.155297 5.076449 3.907654 2.591198 1.484046 17 C 5.924358 5.795656 5.005992 3.824500 2.457375 18 C 6.518587 5.956165 5.323912 4.367744 2.820780 19 C 5.964196 5.029612 4.511771 3.866947 2.421718 20 C 4.995774 3.957315 3.188614 2.672556 1.474831 21 C 5.511040 4.808968 2.594856 1.470985 1.575309 22 C 6.623931 6.180147 3.865881 2.619276 2.687636 23 C 8.493555 8.397241 6.061482 4.793908 4.902323 24 C 8.807103 8.385478 6.012483 4.835285 4.753989 25 C 10.211901 9.658953 7.283526 6.185995 5.993975 26 C 11.286599 10.880296 8.475020 7.338433 7.207135 27 C 12.581511 12.072042 9.670738 8.583951 8.383820 28 C 12.907117 12.181347 9.835846 8.844073 8.536357 29 C 11.987922 11.111677 8.837312 7.922047 7.547738 30 C 10.623335 9.808587 7.514301 6.555022 6.218793 31 C 14.305010 13.517565 11.190726 10.236362 9.894058 32 H 1.080742 3.140526 4.466379 4.894418 5.531397 33 H 3.154158 1.079880 2.882569 4.049896 4.436566 34 H 5.189273 5.470432 4.172105 2.764966 2.221004 35 H 7.588124 7.009688 6.352633 5.359676 3.804223 36 H 5.988984 4.919111 2.752340 2.179028 2.209886 37 H 9.255360 9.313673 7.001678 5.734345 5.879577 38 H 11.204789 10.995494 8.591216 7.401873 7.375164 39 H 13.425451 13.009894 10.591615 9.480249 9.318091 40 H 12.424168 11.390390 9.209122 8.395572 7.948766 41 H 9.957915 8.998494 6.790000 5.922663 5.518423 42 H 4.153391 2.671867 1.085260 2.176221 2.907713 43 H 3.889249 3.184256 1.092532 2.117060 3.551031 16 17 18 19 20 16 C 0.000000 17 C 1.343375 0.000000 18 C 2.412357 1.451910 0.000000 19 C 2.748827 2.362011 1.342581 0.000000 20 C 2.438395 2.730577 2.355350 1.327632 0.000000 21 C 2.639893 3.729546 4.051527 3.625176 2.648096 22 C 3.123334 4.160167 4.668060 4.592413 3.883967 23 C 4.784856 5.638771 6.362282 6.649121 6.160701 24 C 4.884701 5.624623 6.042534 6.207008 5.791374 25 C 6.143039 6.712170 6.941103 7.125418 6.854766 26 C 7.201312 7.747851 8.087668 8.391093 8.150792 27 C 8.410776 8.857705 9.064044 9.363611 9.211293 28 C 8.705702 9.065587 9.048677 9.246455 9.166871 29 C 7.861337 8.206001 8.046631 8.120991 8.042716 30 C 6.553248 6.995968 6.933082 6.983713 6.808497 31 C 10.068744 10.358776 10.258696 10.458869 10.445619 32 H 5.709586 6.416297 7.138375 6.729308 5.856713 33 H 5.521241 6.140700 6.050026 4.953480 3.935638 34 H 1.081529 2.106933 3.397095 3.829916 3.425574 35 H 3.303769 2.192051 1.088171 2.159361 3.327201 36 H 3.482008 4.386399 4.370965 3.694841 2.724883 37 H 5.615121 6.416735 7.228228 7.617967 7.171018 38 H 7.238541 7.848811 8.372163 8.751077 8.458581 39 H 9.262839 9.705013 9.982843 10.346401 10.200954 40 H 8.362284 8.627982 8.291497 8.275085 8.262448 41 H 6.016203 6.444785 6.237893 6.144087 5.956436 42 H 4.312191 5.252250 5.273232 4.258278 2.960543 43 H 4.685906 5.885071 6.295531 5.534352 4.213442 21 22 23 24 25 21 C 0.000000 22 C 1.477371 0.000000 23 C 3.892938 2.427409 0.000000 24 C 3.616761 2.220888 1.364843 0.000000 25 C 4.864972 3.589087 2.538034 1.474399 0.000000 26 C 6.103023 4.727744 3.022264 2.507116 1.399448 27 C 7.283070 5.975753 4.404159 3.776095 2.419471 28 C 7.447514 6.307304 5.209682 4.268591 2.794310 29 C 6.478980 5.513004 4.952206 3.761965 2.419873 30 C 5.121014 4.129464 3.772302 2.484834 1.399152 31 C 8.823136 7.723242 6.619614 5.702245 4.227974 32 H 6.343123 7.343409 9.038672 9.476980 10.913318 33 H 5.018369 6.463002 8.790616 8.615057 9.792963 34 H 2.967723 3.104092 4.352969 4.751240 6.098662 35 H 4.868152 5.291805 6.743533 6.337942 7.054795 36 H 1.084682 2.122393 4.475767 3.902025 4.930548 37 H 4.935279 3.486093 1.079656 2.207970 2.942205 38 H 6.306558 4.852784 2.722648 2.736307 2.160524 39 H 8.228405 6.869815 5.062579 4.649515 3.401772 40 H 6.933012 6.144917 5.893593 4.629369 3.402511 41 H 4.459048 3.726750 4.038508 2.674207 2.143794 42 H 2.765521 4.150899 6.481140 6.204236 7.342948 43 H 3.048832 4.054431 6.019541 6.052279 7.313934 26 27 28 29 30 26 C 0.000000 27 C 1.382984 0.000000 28 C 2.406242 1.398744 0.000000 29 C 2.783723 2.421417 1.397582 0.000000 30 C 2.409700 2.783573 2.405968 1.383824 0.000000 31 C 3.716701 2.452530 1.433665 2.452743 3.717421 32 H 11.921490 13.245940 13.650184 12.788921 11.413171 33 H 11.075475 12.197320 12.184105 11.037918 9.789957 34 H 7.014877 8.295814 8.760433 8.054853 6.728376 35 H 8.141184 9.004382 8.918357 7.944420 6.955701 36 H 6.259027 7.317008 7.293154 6.196103 4.908552 37 H 2.908773 4.243541 5.285379 5.311460 4.313831 38 H 1.083767 2.128589 3.382249 3.867414 3.398185 39 H 2.144188 1.083807 2.155504 3.403291 3.867374 40 H 3.867731 3.403449 2.154280 1.084015 2.145458 41 H 3.387409 3.865969 3.390357 2.143660 1.082451 42 H 8.617162 9.723245 9.733346 8.631827 7.369505 43 H 8.429179 9.629923 9.857510 8.929992 7.623287 31 32 33 34 35 31 C 0.000000 32 H 15.062800 0.000000 33 H 13.471880 4.169724 0.000000 34 H 10.153902 5.607088 6.067605 0.000000 35 H 10.044007 8.180728 7.048337 4.188407 0.000000 36 H 8.606844 6.916929 4.899636 3.978137 5.117220 37 H 6.624341 9.719916 9.762865 5.056797 7.553185 38 H 4.579221 11.760465 11.291215 6.892440 8.480942 39 H 2.673593 14.046954 13.176357 9.068169 9.901194 40 H 2.673928 13.274084 11.216192 8.673907 8.132363 41 H 4.593650 10.799720 8.905386 6.336605 6.307515 42 H 11.034228 5.203463 2.580886 4.789565 6.247024 43 H 11.209309 4.791564 3.554700 4.765765 7.304201 36 37 38 39 40 36 H 0.000000 37 H 5.547623 0.000000 38 H 6.621423 2.240767 0.000000 39 H 8.319663 4.690149 2.450986 0.000000 40 H 6.506409 6.333484 4.951402 4.298336 0.000000 41 H 4.093041 4.787852 4.290212 4.949776 2.475559 42 H 2.504096 7.485215 8.864634 10.697134 8.881133 43 H 3.182197 6.895714 8.489781 10.509295 9.348510 41 42 43 41 H 0.000000 42 H 6.537476 0.000000 43 H 6.978142 1.774650 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174976 0.0636580 0.0615181 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.4062935060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.017766 -0.008617 0.006738 Rot= 1.000000 0.000196 -0.000109 -0.000811 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3166 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2869 1864. Error on total polarization charges = 0.01032 SCF Done: E(RCAM-B3LYP) = -1754.11938685 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000480250 -0.000465465 -0.000033389 2 9 -0.000762941 -0.000447754 -0.000002170 3 9 -0.000292882 -0.001157677 0.000402758 4 8 0.000024151 0.000218837 0.001010134 5 1 0.000027915 0.000086236 -0.000282160 6 7 0.000555966 0.000404188 -0.001734433 7 7 -0.000580709 0.000153812 0.000763232 8 7 0.000280537 -0.000877544 -0.001420328 9 7 -0.000019357 0.000081996 0.000643834 10 7 -0.000059237 -0.000001472 0.000205969 11 6 0.000891528 0.001480000 0.001301601 12 6 -0.001129736 -0.000871694 0.000444274 13 6 -0.000744699 -0.000008980 -0.000168241 14 6 0.000288530 -0.001301254 0.000426563 15 6 -0.000471700 0.002466054 -0.001215874 16 6 0.000191845 -0.000608368 0.000059594 17 6 0.000921527 0.001380733 0.000437932 18 6 -0.000809916 -0.002184070 -0.000361994 19 6 0.000237968 0.003560001 -0.000145028 20 6 0.001071266 -0.002530338 0.000541070 21 6 0.000218674 -0.000913428 0.000430001 22 6 -0.000764362 -0.000288026 -0.000106744 23 6 -0.000092338 0.000327947 -0.000335616 24 6 0.000321071 0.000365395 -0.000134887 25 6 0.000117849 0.000335501 0.000010122 26 6 0.000045875 -0.000054395 -0.000249244 27 6 -0.000055416 0.000231806 0.000345968 28 6 -0.000055182 -0.000262036 -0.000003534 29 6 -0.000088426 0.000278646 0.000390613 30 6 -0.000038083 -0.000617519 -0.000298986 31 6 0.000085625 0.000093471 -0.000271742 32 1 0.000040326 0.000147240 0.000108893 33 1 0.000084676 -0.000029202 -0.000114548 34 1 -0.000005603 0.000106511 -0.000095065 35 1 0.000018226 0.000061341 -0.000124326 36 1 0.000044753 0.000090866 -0.000219104 37 1 0.000047395 -0.000021200 -0.000220592 38 1 -0.000002268 0.000076455 0.000033544 39 1 0.000028546 0.000040680 -0.000032851 40 1 -0.000016785 -0.000098249 -0.000021989 41 1 0.000017904 0.000041327 -0.000014656 42 1 -0.000189367 0.000529127 -0.000184377 43 1 0.000136604 0.000180505 0.000235775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560001 RMS 0.000696818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002175108 RMS 0.000487314 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 Update second derivatives using D2CorX and points 1 2 DE= -2.81D-04 DEPred=-3.48D-04 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 5.0454D-01 2.5971D-01 Trust test= 8.07D-01 RLast= 8.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00985 0.01063 0.01105 0.01216 Eigenvalues --- 0.01434 0.01581 0.01632 0.01633 0.01641 Eigenvalues --- 0.01719 0.01789 0.01803 0.01901 0.01936 Eigenvalues --- 0.02032 0.02115 0.02123 0.02123 0.02173 Eigenvalues --- 0.02178 0.02184 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02289 0.02397 0.02496 Eigenvalues --- 0.02516 0.02525 0.02546 0.02574 0.02596 Eigenvalues --- 0.02740 0.02842 0.04533 0.04562 0.05089 Eigenvalues --- 0.05633 0.09115 0.09209 0.11222 0.12633 Eigenvalues --- 0.14671 0.15743 0.15906 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16057 0.17665 0.19662 0.20476 0.21531 Eigenvalues --- 0.22025 0.22122 0.22743 0.22960 0.23306 Eigenvalues --- 0.23451 0.23828 0.23962 0.24207 0.24465 Eigenvalues --- 0.24588 0.24913 0.24971 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30304 0.30381 0.30640 Eigenvalues --- 0.30874 0.32450 0.33270 0.34144 0.34707 Eigenvalues --- 0.34893 0.34997 0.35229 0.35314 0.35397 Eigenvalues --- 0.35458 0.35472 0.35582 0.35732 0.35811 Eigenvalues --- 0.35947 0.35975 0.35999 0.36424 0.37860 Eigenvalues --- 0.40356 0.42112 0.42737 0.45963 0.46124 Eigenvalues --- 0.47021 0.47082 0.48025 0.48519 0.48879 Eigenvalues --- 0.49908 0.50220 0.51707 0.51946 0.53609 Eigenvalues --- 0.55136 0.55248 0.56698 0.58660 0.60389 Eigenvalues --- 0.62227 0.64810 1.29507 RFO step: Lambda=-2.31141603D-04 EMin= 5.42918059D-03 Quartic linear search produced a step of -0.15626. Iteration 1 RMS(Cart)= 0.02299755 RMS(Int)= 0.00010211 Iteration 2 RMS(Cart)= 0.00025447 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29648 -0.00012 0.00002 -0.00033 -0.00031 3.29617 R2 3.24153 -0.00010 0.00035 -0.00136 -0.00101 3.24052 R3 2.53817 0.00085 -0.00073 0.00355 0.00282 2.54099 R4 2.55839 -0.00068 0.00062 -0.00302 -0.00240 2.55599 R5 1.85429 0.00025 0.00084 -0.00222 -0.00138 1.85291 R6 2.61046 -0.00040 -0.00001 -0.00066 -0.00067 2.60979 R7 2.55849 -0.00029 -0.00055 0.00132 0.00077 2.55927 R8 2.49613 -0.00020 -0.00103 0.00297 0.00195 2.49808 R9 2.56283 -0.00139 -0.00017 -0.00170 -0.00187 2.56096 R10 2.49221 0.00030 0.00022 -0.00028 -0.00006 2.49215 R11 2.53233 -0.00007 0.00079 -0.00261 -0.00182 2.53051 R12 2.74655 0.00061 -0.00029 0.00227 0.00198 2.74853 R13 2.45459 0.00031 -0.00026 0.00124 0.00097 2.45557 R14 2.60486 -0.00059 -0.00055 0.00071 0.00016 2.60502 R15 2.18729 0.00020 -0.00177 0.00569 0.00392 2.19121 R16 2.04231 -0.00019 0.00001 -0.00046 -0.00045 2.04185 R17 2.04068 -0.00001 0.00009 -0.00031 -0.00022 2.04045 R18 2.86555 -0.00018 0.00004 -0.00061 -0.00057 2.86498 R19 2.05084 0.00039 0.00029 0.00002 0.00031 2.05115 R20 2.06459 0.00007 0.00043 -0.00120 -0.00077 2.06382 R21 2.94449 -0.00057 -0.00103 0.00265 0.00162 2.94611 R22 2.77976 -0.00010 0.00059 -0.00252 -0.00192 2.77784 R23 2.80444 -0.00048 0.00055 -0.00328 -0.00273 2.80171 R24 2.78703 -0.00189 0.00031 -0.00573 -0.00542 2.78161 R25 2.97690 0.00079 -0.00029 0.00278 0.00248 2.97939 R26 2.53861 -0.00000 0.00006 -0.00024 -0.00018 2.53843 R27 2.04379 -0.00011 0.00004 -0.00037 -0.00034 2.04346 R28 2.74371 -0.00049 0.00041 -0.00210 -0.00169 2.74202 R29 2.53711 0.00147 -0.00062 0.00432 0.00369 2.54080 R30 2.05634 -0.00001 0.00008 -0.00027 -0.00019 2.05615 R31 2.50886 0.00179 -0.00068 0.00467 0.00399 2.51285 R32 2.79183 -0.00008 -0.00003 -0.00008 -0.00012 2.79171 R33 2.04975 0.00001 0.00022 -0.00066 -0.00044 2.04931 R34 2.57918 0.00026 0.00007 0.00017 0.00024 2.57942 R35 2.04026 -0.00011 0.00009 -0.00054 -0.00044 2.03981 R36 2.78621 0.00011 -0.00004 0.00039 0.00035 2.78656 R37 2.64457 0.00003 -0.00027 0.00091 0.00064 2.64521 R38 2.64401 -0.00036 -0.00035 0.00043 0.00008 2.64409 R39 2.61346 0.00032 0.00019 -0.00003 0.00016 2.61362 R40 2.04802 -0.00008 0.00027 -0.00104 -0.00077 2.04726 R41 2.64324 -0.00021 -0.00027 0.00049 0.00021 2.64346 R42 2.04810 -0.00006 0.00015 -0.00062 -0.00046 2.04763 R43 2.64105 -0.00008 -0.00017 0.00041 0.00024 2.64128 R44 2.70923 -0.00003 0.00025 -0.00084 -0.00059 2.70864 R45 2.61505 0.00037 0.00022 -0.00004 0.00018 2.61523 R46 2.04849 -0.00010 0.00012 -0.00063 -0.00050 2.04799 R47 2.04554 0.00004 0.00017 -0.00044 -0.00027 2.04527 A1 1.55524 -0.00047 -0.00081 0.00095 0.00013 1.55536 A2 1.87142 -0.00025 0.00009 -0.00158 -0.00149 1.86992 A3 1.80092 -0.00165 -0.00095 -0.00266 -0.00360 1.79732 A4 1.79887 -0.00092 -0.00088 -0.00069 -0.00158 1.79729 A5 1.90663 0.00025 -0.00030 0.00145 0.00115 1.90778 A6 2.09367 0.00063 -0.00019 0.00285 0.00266 2.09633 A7 2.28278 -0.00088 0.00048 -0.00435 -0.00387 2.27891 A8 1.95587 -0.00024 0.00006 -0.00103 -0.00098 1.95489 A9 1.99396 0.00146 0.00134 0.00132 0.00265 1.99661 A10 2.16147 -0.00076 -0.00091 -0.00004 -0.00094 2.16053 A11 2.12775 -0.00071 -0.00043 -0.00127 -0.00170 2.12605 A12 1.92436 0.00086 0.00079 0.00060 0.00138 1.92574 A13 2.21395 -0.00056 -0.00082 0.00039 -0.00044 2.21351 A14 2.14486 -0.00030 0.00002 -0.00094 -0.00093 2.14394 A15 1.93052 0.00111 0.00083 0.00175 0.00257 1.93309 A16 1.89103 -0.00069 -0.00079 -0.00406 -0.00485 1.88619 A17 1.89918 0.00006 -0.00009 0.00530 0.00520 1.90437 A18 1.96323 -0.00051 -0.00082 -0.00262 -0.00345 1.95978 A19 1.87387 -0.00014 0.00033 0.00176 0.00207 1.87594 A20 1.90505 0.00019 0.00058 -0.00181 -0.00122 1.90383 A21 1.96874 0.00103 -0.00027 0.00610 0.00582 1.97456 A22 2.00455 0.00067 0.00178 -0.00068 0.00109 2.00564 A23 2.00417 -0.00037 -0.00070 0.00047 -0.00024 2.00393 A24 2.13748 -0.00178 -0.00104 -0.00868 -0.00971 2.12776 A25 2.10465 -0.00045 0.00037 -0.00116 -0.00079 2.10386 A26 2.03827 0.00052 0.00033 0.00264 0.00297 2.04124 A27 2.15623 -0.00107 -0.00138 -0.00617 -0.00754 2.14869 A28 1.93720 0.00050 0.00026 0.00149 0.00173 1.93893 A29 2.08141 -0.00005 0.00064 -0.00085 -0.00022 2.08118 A30 2.10246 -0.00019 -0.00028 0.00303 0.00274 2.10520 A31 2.10544 -0.00046 -0.00021 -0.00186 -0.00208 2.10336 A32 2.07854 0.00028 0.00029 0.00063 0.00092 2.07946 A33 2.09913 0.00018 -0.00007 0.00124 0.00117 2.10030 A34 2.11198 -0.00046 0.00007 -0.00180 -0.00173 2.11025 A35 2.07410 -0.00001 0.00000 -0.00005 -0.00005 2.07405 A36 2.08151 0.00049 -0.00019 0.00236 0.00217 2.08368 A37 2.01305 0.00064 -0.00025 0.00425 0.00400 2.01705 A38 2.07008 -0.00026 -0.00010 -0.00112 -0.00122 2.06886 A39 2.18177 -0.00038 -0.00018 -0.00143 -0.00161 2.18016 A40 2.16052 -0.00218 0.00103 -0.00966 -0.00863 2.15189 A41 2.06409 -0.00193 -0.00065 -0.00476 -0.00541 2.05869 A42 2.12329 0.00074 0.00105 -0.00116 -0.00010 2.12319 A43 2.08526 0.00118 -0.00076 0.00613 0.00538 2.09065 A44 2.18763 0.00072 0.00002 0.00004 0.00006 2.18769 A45 2.02770 -0.00076 0.00070 -0.00208 -0.00138 2.02632 A46 2.15293 0.00101 0.00102 -0.00216 -0.00114 2.15179 A47 1.93756 -0.00099 -0.00051 -0.00137 -0.00188 1.93568 A48 1.93626 0.00012 -0.00059 0.00290 0.00231 1.93857 A49 1.98706 0.00045 0.00058 -0.00027 0.00030 1.98736 A50 2.19667 -0.00026 0.00001 -0.00099 -0.00098 2.19569 A51 2.09930 -0.00019 -0.00060 0.00117 0.00056 2.09986 A52 1.93242 0.00040 0.00064 -0.00063 -0.00000 1.93242 A53 2.10278 -0.00040 -0.00001 -0.00172 -0.00173 2.10104 A54 2.24798 -0.00000 -0.00063 0.00234 0.00171 2.24969 A55 1.99417 -0.00014 -0.00049 0.00092 0.00043 1.99460 A56 2.07776 -0.00007 -0.00030 0.00077 0.00048 2.07824 A57 2.21125 0.00021 0.00078 -0.00170 -0.00091 2.21034 A58 2.11976 0.00016 0.00062 -0.00142 -0.00080 2.11896 A59 2.08881 -0.00004 -0.00027 0.00070 0.00043 2.08925 A60 2.07461 -0.00011 -0.00036 0.00072 0.00036 2.07498 A61 2.10857 0.00006 0.00023 -0.00049 -0.00026 2.10831 A62 2.10133 -0.00001 -0.00041 0.00130 0.00089 2.10222 A63 2.07328 -0.00006 0.00018 -0.00081 -0.00063 2.07265 A64 2.09035 -0.00001 0.00039 -0.00123 -0.00084 2.08951 A65 2.09878 0.00001 0.00040 -0.00120 -0.00080 2.09798 A66 2.09405 -0.00001 -0.00079 0.00243 0.00164 2.09570 A67 2.09401 -0.00003 -0.00085 0.00258 0.00173 2.09573 A68 2.09373 0.00008 0.00033 -0.00079 -0.00046 2.09327 A69 2.09545 -0.00004 0.00052 -0.00179 -0.00127 2.09418 A70 2.09036 -0.00002 0.00066 -0.00214 -0.00148 2.08888 A71 2.09348 0.00001 -0.00083 0.00265 0.00182 2.09530 A72 2.09935 0.00001 0.00017 -0.00051 -0.00034 2.09901 A73 2.10847 0.00010 -0.00006 0.00055 0.00049 2.10896 A74 2.07620 -0.00003 -0.00063 0.00192 0.00129 2.07749 A75 2.09852 -0.00008 0.00069 -0.00247 -0.00178 2.09674 A76 3.14352 -0.00017 -0.00044 -0.00746 -0.00790 3.13562 A77 3.14115 0.00004 0.00014 0.00173 0.00187 3.14302 D1 0.00537 0.00026 0.00122 0.00803 0.00925 0.01462 D2 3.12757 0.00013 0.00074 0.00263 0.00338 3.13095 D3 -0.00566 -0.00023 -0.00102 -0.00756 -0.00858 -0.01424 D4 3.13835 -0.00008 -0.00062 -0.00247 -0.00310 3.13525 D5 -0.80117 0.00023 0.00036 0.00026 0.00063 -0.80054 D6 1.76043 -0.00053 0.00068 -0.00766 -0.00699 1.75344 D7 2.97937 0.00012 0.00101 -0.00655 -0.00555 2.97383 D8 -0.00871 0.00003 -0.00002 0.00131 0.00130 -0.00742 D9 3.13571 -0.00008 -0.00038 -0.00206 -0.00244 3.13326 D10 0.00557 0.00012 0.00069 0.00247 0.00315 0.00873 D11 -3.12999 -0.00009 0.00159 -0.00775 -0.00616 -3.13615 D12 -0.00411 0.00023 0.00103 0.00569 0.00672 0.00262 D13 3.12345 0.00014 0.00072 0.00251 0.00321 3.12666 D14 0.00805 -0.00016 -0.00063 -0.00436 -0.00498 0.00307 D15 -3.13631 -0.00005 -0.00027 -0.00105 -0.00132 -3.13763 D16 -0.00104 -0.00023 -0.00113 -0.00533 -0.00646 -0.00750 D17 3.13480 -0.00003 -0.00200 0.00442 0.00242 3.13722 D18 -3.12657 -0.00014 -0.00077 -0.00177 -0.00254 -3.12911 D19 0.00927 0.00006 -0.00164 0.00798 0.00634 0.01561 D20 -0.88403 -0.00024 -0.00295 0.00669 0.00374 -0.88029 D21 -3.04344 0.00014 -0.00192 0.01157 0.00964 -3.03380 D22 1.17040 0.00028 -0.00212 0.01306 0.01094 1.18135 D23 2.24006 -0.00034 -0.00334 0.00279 -0.00056 2.23950 D24 0.08065 0.00004 -0.00232 0.00766 0.00534 0.08599 D25 -1.98869 0.00017 -0.00252 0.00915 0.00665 -1.98205 D26 -0.00349 -0.00021 -0.00106 -0.00613 -0.00719 -0.01069 D27 -3.12689 -0.00009 -0.00062 -0.00104 -0.00165 -3.12855 D28 -0.00104 0.00003 0.00025 0.00009 0.00034 -0.00069 D29 3.14144 0.00006 0.00040 0.00211 0.00251 -3.13924 D30 1.13785 0.00045 0.00089 0.01618 0.01706 1.15492 D31 -1.37343 0.00024 -0.00053 0.02119 0.02066 -1.35276 D32 -2.68363 0.00066 -0.00025 0.02431 0.02406 -2.65956 D33 -3.02809 0.00001 -0.00010 0.01040 0.01029 -3.01780 D34 0.74381 -0.00020 -0.00153 0.01542 0.01389 0.75770 D35 -0.56639 0.00021 -0.00125 0.01854 0.01729 -0.54910 D36 -0.93203 -0.00016 0.00034 0.00774 0.00807 -0.92396 D37 2.83987 -0.00037 -0.00108 0.01276 0.01167 2.85155 D38 1.52967 0.00004 -0.00081 0.01588 0.01507 1.54475 D39 -0.04055 -0.00017 -0.00229 0.00425 0.00195 -0.03860 D40 -2.56607 -0.00030 -0.00098 0.00728 0.00629 -2.55978 D41 2.45906 0.00013 -0.00154 0.00126 -0.00026 2.45879 D42 -0.06647 0.00001 -0.00022 0.00429 0.00408 -0.06239 D43 0.10549 -0.00025 -0.00133 -0.00159 -0.00292 0.10256 D44 2.66772 -0.00009 -0.00124 0.00098 -0.00027 2.66745 D45 -2.34341 -0.00096 -0.00033 -0.01189 -0.01221 -2.35562 D46 0.21883 -0.00080 -0.00024 -0.00932 -0.00956 0.20927 D47 -2.89063 0.00033 0.00116 0.00598 0.00715 -2.88348 D48 0.26388 0.00028 0.00124 0.00534 0.00658 0.27046 D49 -0.29103 -0.00010 -0.00057 0.00059 0.00003 -0.29101 D50 2.86347 -0.00016 -0.00050 -0.00004 -0.00054 2.86293 D51 2.27218 0.00025 0.00031 0.00752 0.00783 2.28001 D52 -0.85650 0.00019 0.00038 0.00689 0.00727 -0.84923 D53 0.09090 0.00029 0.00111 -0.00377 -0.00264 0.08825 D54 3.07962 0.00029 -0.00122 -0.00236 -0.00356 3.07606 D55 -2.46532 0.00012 0.00229 -0.00144 0.00086 -2.46446 D56 0.52340 0.00013 -0.00004 -0.00003 -0.00006 0.52334 D57 1.26261 -0.00029 0.00105 -0.00698 -0.00594 1.25666 D58 -2.03186 -0.00028 -0.00128 -0.00557 -0.00686 -2.03872 D59 -0.19680 0.00025 0.00075 0.00194 0.00269 -0.19411 D60 -2.55879 0.00014 0.00120 0.00143 0.00263 -2.55616 D61 2.31111 0.00087 0.00194 0.00884 0.01078 2.32190 D62 -0.05087 0.00076 0.00238 0.00834 0.01072 -0.04015 D63 3.13205 0.00010 0.00114 0.00005 0.00118 3.13323 D64 -0.20059 0.00022 0.00045 0.00314 0.00358 -0.19701 D65 -0.02261 0.00015 0.00107 0.00068 0.00175 -0.02086 D66 2.92794 0.00028 0.00038 0.00377 0.00415 2.93209 D67 -2.82345 -0.00009 -0.00059 -0.00228 -0.00287 -2.82632 D68 0.51209 -0.00007 0.00209 -0.01104 -0.00895 0.50314 D69 0.50501 -0.00016 0.00008 -0.00511 -0.00503 0.49998 D70 -2.44263 -0.00014 0.00276 -0.01386 -0.01111 -2.45374 D71 -0.27650 0.00007 -0.00067 0.00508 0.00440 -0.27210 D72 2.65701 0.00008 -0.00353 0.01457 0.01102 2.66803 D73 2.73413 -0.00017 -0.00193 -0.00094 -0.00287 2.73126 D74 -0.24924 0.00006 0.00065 -0.00211 -0.00146 -0.25070 D75 -0.13631 -0.00003 -0.00014 0.01139 0.01125 -0.12505 D76 2.98475 -0.00015 -0.00063 0.00566 0.00502 2.98978 D77 1.19678 0.00039 -0.00017 0.01140 0.01123 1.20801 D78 -1.96535 0.00026 -0.00066 0.00566 0.00500 -1.96034 D79 -2.72393 0.00008 -0.00058 0.01029 0.00970 -2.71423 D80 0.39713 -0.00005 -0.00107 0.00455 0.00347 0.40061 D81 0.00506 0.00017 0.00068 0.00596 0.00663 0.01169 D82 -3.13749 0.00013 0.00051 0.00376 0.00427 -3.13322 D83 -3.13920 0.00001 0.00024 0.00032 0.00055 -3.13865 D84 0.00143 -0.00003 0.00007 -0.00188 -0.00181 -0.00038 D85 -3.09883 -0.00005 0.00043 -0.00535 -0.00492 -3.10374 D86 0.04286 -0.00005 0.00044 -0.00540 -0.00495 0.03791 D87 0.04377 -0.00002 0.00060 -0.00305 -0.00245 0.04132 D88 -3.09773 -0.00002 0.00061 -0.00310 -0.00249 -3.10022 D89 -3.13917 -0.00000 -0.00007 0.00008 0.00001 -3.13916 D90 0.00502 -0.00000 0.00005 -0.00031 -0.00026 0.00475 D91 0.00233 -0.00000 -0.00009 0.00013 0.00005 0.00238 D92 -3.13667 -0.00000 0.00004 -0.00026 -0.00023 -3.13690 D93 3.14006 -0.00000 0.00000 -0.00007 -0.00007 3.14000 D94 -0.00172 0.00000 0.00014 -0.00037 -0.00023 -0.00195 D95 -0.00144 -0.00000 0.00001 -0.00012 -0.00010 -0.00154 D96 3.13996 0.00000 0.00015 -0.00042 -0.00027 3.13970 D97 -0.00154 0.00001 0.00007 0.00001 0.00008 -0.00146 D98 -3.14157 0.00000 0.00008 -0.00017 -0.00010 3.14151 D99 3.13750 0.00001 -0.00005 0.00040 0.00035 3.13785 D100 -0.00253 0.00000 -0.00004 0.00022 0.00017 -0.00236 D101 -0.00017 -0.00000 0.00002 -0.00016 -0.00014 -0.00031 D102 -3.14079 -0.00001 0.00003 -0.00036 -0.00034 -3.14113 D103 3.13987 0.00000 0.00001 0.00002 0.00003 3.13990 D104 -0.00075 -0.00000 0.00002 -0.00019 -0.00016 -0.00092 D105 0.00105 -0.00000 -0.00009 0.00018 0.00009 0.00114 D106 -3.14116 0.00000 -0.00009 0.00034 0.00025 -3.14091 D107 -3.14151 0.00000 -0.00010 0.00038 0.00028 -3.14123 D108 -0.00054 0.00001 -0.00010 0.00055 0.00045 -0.00009 D109 -0.00023 0.00001 0.00008 -0.00004 0.00004 -0.00019 D110 3.14155 0.00000 -0.00007 0.00027 0.00020 -3.14143 D111 -3.14121 0.00000 0.00008 -0.00020 -0.00013 -3.14134 D112 0.00058 -0.00000 -0.00007 0.00010 0.00004 0.00062 Item Value Threshold Converged? Maximum Force 0.002175 0.000002 NO RMS Force 0.000487 0.000001 NO Maximum Displacement 0.118655 0.000006 NO RMS Displacement 0.023004 0.000004 NO Predicted change in Energy=-1.265005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.670584 5.302703 7.295426 2 9 0 -1.141857 7.892246 3.762641 3 9 0 3.814748 9.684732 3.860296 4 8 0 3.129721 5.676585 4.882535 5 1 0 3.390013 5.415049 3.974095 6 7 0 5.361235 7.397708 0.987187 7 7 0 4.533728 5.989890 2.530593 8 7 0 5.013216 7.109817 3.124249 9 7 0 2.006539 7.555793 8.468388 10 7 0 -0.400898 9.346529 15.467169 11 6 0 4.763214 6.211569 1.250986 12 6 0 5.495616 7.935808 2.187135 13 6 0 4.927273 7.264288 4.567925 14 6 0 3.517727 6.990779 5.054622 15 6 0 2.374199 8.038941 4.898982 16 6 0 1.032318 7.521134 4.539354 17 6 0 0.074860 8.354619 4.100063 18 6 0 0.273055 9.787811 4.210172 19 6 0 1.551870 10.201341 4.172816 20 6 0 2.588028 9.385989 4.345430 21 6 0 3.013846 7.627435 6.280016 22 6 0 2.260347 6.943296 7.350825 23 6 0 1.035111 5.505935 8.875125 24 6 0 1.310817 6.755790 9.349455 25 6 0 0.937928 7.298449 10.668876 26 6 0 0.270963 6.514907 11.617884 27 6 0 -0.075356 7.037693 12.850619 28 6 0 0.245108 8.364668 13.155970 29 6 0 0.912825 9.157575 12.218400 30 6 0 1.253369 8.623785 10.987817 31 6 0 -0.111097 8.911016 14.432339 32 1 0 4.488871 5.494660 0.490550 33 1 0 5.928592 8.897019 2.420566 34 1 0 0.829671 6.464315 4.646061 35 1 0 -0.574648 10.409786 4.490245 36 1 0 3.618007 8.433263 6.682082 37 1 0 0.507499 4.698307 9.359390 38 1 0 0.018283 5.484367 11.399225 39 1 0 -0.591601 6.422554 13.578081 40 1 0 1.161471 10.185393 12.455630 41 1 0 1.770626 9.231179 10.256439 42 1 0 5.262833 8.265289 4.819996 43 1 0 5.586346 6.535984 5.045346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205394 0.000000 3 F 5.966552 5.271667 0.000000 4 O 2.844453 4.940616 4.192789 0.000000 5 H 3.741697 5.169049 4.292266 0.980518 0.000000 6 N 7.602883 7.087871 3.984577 4.807874 4.091244 7 N 5.601201 6.111396 3.992105 2.756996 1.929307 8 N 5.642479 6.237360 2.933987 2.948436 2.495850 9 N 2.562250 5.671830 5.388554 4.201345 5.166764 10 N 9.349918 11.817781 12.353362 11.745988 12.724712 11 C 6.850230 6.633471 4.446454 4.017792 3.152055 12 C 6.903531 6.822035 2.946782 4.238717 3.739120 13 C 4.679007 6.154441 2.756265 2.418879 2.476992 14 C 3.358979 4.918697 2.961760 1.381039 1.914883 15 C 3.704729 3.698032 2.421297 2.480284 2.961774 16 C 3.595101 2.338384 3.589456 2.814113 3.211517 17 C 4.697964 1.344635 3.976613 4.137185 4.432514 18 C 5.620327 2.407369 3.560425 5.051217 5.375148 19 C 5.810459 3.571600 2.342044 4.844247 5.130970 20 C 5.120293 4.059920 1.352570 3.787029 4.068100 21 C 2.870503 4.865919 3.275509 2.402539 3.217673 22 C 1.744258 5.034934 4.702705 2.907374 3.874789 23 C 1.714811 6.047409 7.094874 4.511905 5.438190 24 C 2.541640 6.206419 6.706656 4.942314 5.917359 25 C 3.987474 7.237001 7.767058 6.396572 7.374280 26 C 4.702343 8.099257 9.098702 7.364796 8.328606 27 C 6.076074 9.190160 10.147198 8.695717 9.666149 28 C 6.764140 9.506918 10.044623 9.164961 10.143841 29 C 6.298406 8.793329 8.863236 8.417056 9.386774 30 C 4.983715 7.646923 7.647734 7.034285 8.003345 31 C 8.193280 10.767675 11.303937 10.590713 11.569547 32 H 7.367898 6.939747 5.419071 4.601077 3.653616 33 H 7.403648 7.266497 2.676127 4.926070 4.580607 34 H 3.012576 2.589659 4.460852 2.442677 2.847429 35 H 6.244390 2.681257 4.493254 6.023241 6.397839 36 H 3.737520 5.610004 3.093114 3.328073 4.061378 37 H 2.444997 6.651708 8.126646 5.279707 6.150122 38 H 4.427671 8.090811 9.428238 7.223936 8.155117 39 H 6.770768 9.940103 11.157646 9.487741 10.445327 40 H 7.122329 9.280728 9.009457 9.030788 9.982936 41 H 4.920420 7.241872 6.730140 6.584916 7.526825 42 H 5.273417 6.502092 2.243389 3.354917 3.513811 43 H 4.681564 6.982370 3.802305 2.607697 2.688485 6 7 8 9 10 6 N 0.000000 7 N 2.246958 0.000000 8 N 2.184270 1.355202 0.000000 9 N 8.200448 6.640493 6.148074 0.000000 10 N 15.705730 14.246844 13.662474 7.614817 0.000000 11 C 1.354306 1.318787 2.092478 7.842008 15.446550 12 C 1.321924 2.197678 1.339087 7.195290 14.598572 13 C 3.609405 2.435096 1.454457 4.881524 12.309292 14 C 4.484210 2.899097 2.444789 3.775808 11.372173 15 C 4.963436 3.804135 3.313209 3.620672 11.004433 16 C 5.601129 4.317372 4.244909 4.048162 11.171541 17 C 6.208981 5.285516 5.185470 4.842702 11.420216 18 C 6.479954 5.949666 5.551577 5.110702 11.285784 19 C 5.702618 5.415228 4.757933 5.065331 11.493755 20 C 4.787665 4.314264 3.543131 4.548244 11.516437 21 C 5.794570 4.364604 3.771508 2.410139 9.950857 22 C 7.093511 5.414046 5.046778 1.299429 8.873150 23 C 9.193134 7.261379 7.174282 2.304566 7.763204 24 C 9.313725 7.580939 7.251640 1.378519 6.860636 25 C 10.644745 8.992983 8.577001 2.459736 5.386159 26 C 11.819557 10.051153 9.746010 3.743661 4.825606 27 C 13.054775 11.350969 10.977296 4.879208 3.504717 28 C 13.235900 11.701730 11.177876 5.072509 2.592878 29 C 12.207605 10.816597 10.183815 4.221908 3.509426 30 C 10.880737 9.445783 8.846709 2.838203 4.829446 31 C 14.594815 13.105684 12.544951 6.472227 1.159539 32 H 2.151572 2.099771 3.133694 8.605587 16.218688 33 H 2.150442 3.226322 2.127716 7.331953 14.507873 34 H 5.898615 4.291891 4.498292 4.145664 11.265782 35 H 7.521884 7.033578 6.631739 5.534747 11.029668 36 H 6.045084 4.903415 4.044291 2.560795 9.703784 37 H 10.046856 8.031885 8.061876 3.347572 7.728915 38 H 11.858270 9.964811 9.801361 4.102899 5.624960 39 H 13.961296 12.186189 11.881452 5.843246 3.486352 40 H 12.527346 11.290737 10.553188 4.850468 3.494862 41 H 10.108072 8.822096 8.116815 2.461645 5.646285 42 H 3.931005 3.309139 2.067119 4.941417 12.108230 43 H 4.154744 2.780325 2.085276 5.056901 12.343446 11 12 13 14 15 11 C 0.000000 12 C 2.094227 0.000000 13 C 3.483851 2.538131 0.000000 14 C 4.077506 3.609377 1.516081 0.000000 15 C 4.728060 4.136181 2.688470 1.559014 0.000000 16 C 5.142753 5.062205 3.903519 2.593075 1.482600 17 C 5.889870 5.763618 4.995360 3.824209 2.454564 18 C 6.458159 5.898961 5.306402 4.366278 2.819187 19 C 5.896448 4.962732 4.491740 3.866508 2.424771 20 C 4.938012 3.900683 3.165941 2.665394 1.471965 21 C 5.509637 4.796452 2.593132 1.469972 1.576623 22 C 6.633838 6.173795 3.867825 2.618360 2.687925 23 C 8.516112 8.398190 6.065699 4.792117 4.900917 24 C 8.820455 8.378771 6.016673 4.834383 4.752260 25 C 10.223051 9.649801 7.289557 6.186264 5.991901 26 C 11.302430 10.874511 8.482024 7.337871 7.203467 27 C 12.595465 12.064503 9.678878 8.584289 8.380415 28 C 12.914246 12.168282 9.843171 8.844741 8.533287 29 C 11.991189 11.095989 8.844778 7.924660 7.547241 30 C 10.627497 9.793977 7.520693 6.557197 6.218700 31 C 14.310625 13.503010 11.198373 10.237053 9.890507 32 H 1.080502 3.138652 4.466404 4.900229 5.511757 33 H 3.152406 1.079762 2.877430 4.047749 4.417302 34 H 5.202228 5.475642 4.175692 2.769429 2.220131 35 H 7.524001 6.947877 6.338085 5.362431 3.805742 36 H 5.978647 4.896675 2.747788 2.177026 2.209524 37 H 9.281556 9.316864 7.005484 5.731311 5.877044 38 H 11.226307 10.994242 8.598429 7.400634 7.370845 39 H 13.441571 13.003761 10.599500 9.479389 9.313187 40 H 12.422072 11.370463 9.215748 8.398358 7.948642 41 H 9.958504 8.981492 6.796490 5.927111 5.521601 42 H 4.147917 2.663588 1.085423 2.173665 2.898564 43 H 3.896147 3.183882 1.092125 2.118044 3.549393 16 17 18 19 20 16 C 0.000000 17 C 1.343279 0.000000 18 C 2.413020 1.451015 0.000000 19 C 2.754595 2.365847 1.344534 0.000000 20 C 2.436293 2.727625 2.353477 1.329743 0.000000 21 C 2.639632 3.730767 4.057513 3.633546 2.648859 22 C 3.121910 4.163609 4.680203 4.606141 3.886711 23 C 4.781207 5.642543 6.377850 6.665251 6.163157 24 C 4.878564 5.624941 6.056594 6.223144 5.795643 25 C 6.134292 6.708925 6.953692 7.141603 6.860511 26 C 7.190115 7.742133 8.098525 8.405924 8.154783 27 C 8.398678 8.850372 9.074242 9.378742 9.216635 28 C 8.693522 9.057512 9.058334 9.261644 9.173766 29 C 7.852386 8.200873 8.058425 8.138135 8.052461 30 C 6.545791 6.993031 6.946398 7.001573 6.817887 31 C 10.055363 10.348917 10.266890 10.473214 10.452589 32 H 5.696241 6.378984 7.073884 6.658671 5.797908 33 H 5.509612 6.114008 5.998442 4.891558 3.886331 34 H 1.081350 2.107391 3.397859 3.835478 3.423211 35 H 3.305913 2.190392 1.088069 2.160159 3.327409 36 H 3.479806 4.384848 4.374225 3.700194 2.725525 37 H 5.610396 6.419993 7.243788 7.633783 7.172361 38 H 7.227346 7.843425 8.382543 8.764857 8.460631 39 H 9.248923 9.695868 9.991511 10.360150 10.204599 40 H 8.353585 8.622526 8.302706 8.292024 8.273419 41 H 6.012854 6.445536 6.253791 6.164376 5.969266 42 H 4.304623 5.238448 5.252413 4.235373 2.938667 43 H 4.686761 5.880261 6.285138 5.520249 4.195513 21 22 23 24 25 21 C 0.000000 22 C 1.477308 0.000000 23 C 3.892395 2.427076 0.000000 24 C 3.616840 2.220650 1.364969 0.000000 25 C 4.866185 3.589482 2.537734 1.474583 0.000000 26 C 6.103603 4.727468 3.020708 2.507009 1.399785 27 C 7.284490 5.975964 4.402724 3.776122 2.419658 28 C 7.449038 6.307233 5.207888 4.267760 2.793289 29 C 6.482286 5.514719 4.952466 3.762687 2.420332 30 C 5.124001 4.131072 3.772545 2.485345 1.399194 31 C 8.824581 7.722921 6.617477 5.701101 4.226640 32 H 6.343685 7.357190 9.068058 9.495824 10.929829 33 H 5.000295 6.448296 8.781056 8.597571 9.772245 34 H 2.965346 3.097097 4.341161 4.736917 6.081266 35 H 4.880783 5.313819 6.772462 6.365421 7.081227 36 H 1.084448 2.123785 4.477727 3.905371 4.936107 37 H 4.933975 3.485223 1.079422 2.208768 2.942917 38 H 6.306540 4.852305 2.721303 2.736553 2.161030 39 H 8.228775 6.869024 5.060057 4.648819 3.401489 40 H 6.936329 6.146361 5.893498 4.629558 3.402486 41 H 4.464250 3.730526 4.040600 2.676115 2.144512 42 H 2.756168 4.143391 6.475472 6.197824 7.338186 43 H 3.055067 4.067359 6.036717 6.070735 7.335750 26 27 28 29 30 26 C 0.000000 27 C 1.383068 0.000000 28 C 2.405824 1.398857 0.000000 29 C 2.785014 2.422830 1.397707 0.000000 30 C 2.410285 2.784103 2.405123 1.383920 0.000000 31 C 3.715974 2.452031 1.433351 2.451680 3.716046 32 H 11.943585 13.265912 13.662332 12.796387 11.421581 33 H 11.057753 12.177459 12.158713 11.010149 9.763717 34 H 6.994357 8.274214 8.739085 8.037468 6.712727 35 H 8.166295 9.028630 8.941437 7.969002 6.982112 36 H 6.264578 7.323893 7.300163 6.204310 4.916012 37 H 2.908055 4.242773 5.284418 5.312561 4.314798 38 H 1.083361 2.127941 3.381381 3.868296 3.398623 39 H 2.143576 1.083561 2.156402 3.404757 3.867661 40 H 3.868758 3.404963 2.155281 1.083749 2.145120 41 H 3.388311 3.866368 3.389001 2.142553 1.082311 42 H 8.613588 9.720811 9.730154 8.628739 7.365212 43 H 8.452929 9.655510 9.882061 8.953616 7.645036 31 32 33 34 35 31 C 0.000000 32 H 15.073310 0.000000 33 H 13.444730 4.168189 0.000000 34 H 10.131270 5.621232 6.072057 0.000000 35 H 10.065109 8.111427 6.990291 4.190838 0.000000 36 H 8.613998 6.908607 4.869743 3.974539 5.127294 37 H 6.623020 9.754067 9.755241 5.043615 7.582915 38 H 4.578039 11.789209 11.278044 6.871963 8.505605 39 H 2.674525 14.069671 13.157737 9.044487 9.924065 40 H 2.674107 13.275455 11.184269 8.657129 8.155478 41 H 4.591463 10.803842 8.877007 6.325920 6.335488 42 H 11.031466 5.198028 2.568965 4.788182 6.227663 43 H 11.234646 4.799476 3.546983 4.773943 7.298790 36 37 38 39 40 36 H 0.000000 37 H 5.549157 0.000000 38 H 6.626119 2.240123 0.000000 39 H 8.325777 4.688113 2.449401 0.000000 40 H 6.514475 6.334232 4.952021 4.300246 0.000000 41 H 4.101892 4.790314 4.291301 4.949929 2.473467 42 H 2.490187 7.479483 8.861439 10.694584 8.877549 43 H 3.186367 6.912505 8.513578 10.535059 9.370700 41 42 43 41 H 0.000000 42 H 6.533251 0.000000 43 H 6.998520 1.773680 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3199091 0.0636050 0.0615150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1187073894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.021733 -0.018973 0.012714 Rot= 1.000000 0.000383 -0.000022 -0.000688 Ang= 0.09 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1776 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2830 109. Error on total polarization charges = 0.01034 SCF Done: E(RCAM-B3LYP) = -1754.11943484 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000233222 -0.000132582 -0.000542595 2 9 0.000162747 0.000095425 0.000226672 3 9 -0.000128358 0.000904920 0.000159925 4 8 0.000936481 0.000052891 -0.000053577 5 1 -0.000292783 0.000119785 -0.000449662 6 7 0.000081460 0.000255962 0.000192770 7 7 -0.000129379 -0.000579076 0.001099650 8 7 -0.000295198 -0.000745972 0.000212619 9 7 -0.000423484 -0.000237824 0.000078765 10 7 0.001267692 -0.001592363 -0.004411263 11 6 0.000093264 0.000996963 0.000506079 12 6 0.000579511 -0.000756719 -0.000879469 13 6 -0.000409876 0.000324475 -0.000565899 14 6 -0.000086808 -0.000853669 -0.000009087 15 6 -0.000448073 0.001156128 -0.000712606 16 6 0.000214262 -0.000558079 0.000128721 17 6 -0.000081913 0.000748438 -0.000040005 18 6 -0.000006846 -0.001514489 -0.000265772 19 6 0.000351765 0.001708804 -0.000047184 20 6 -0.000788205 -0.001007318 0.000467911 21 6 0.000374074 -0.000407238 0.000408450 22 6 -0.000140853 -0.000309076 0.000513630 23 6 0.000656559 0.000194710 -0.000161014 24 6 -0.000025325 0.000577363 -0.000067587 25 6 0.000048839 0.000188841 -0.000002517 26 6 0.000196998 0.000477691 -0.000166465 27 6 0.000182968 0.000388781 -0.000134667 28 6 -0.000013892 0.000325418 0.000175631 29 6 -0.000213156 -0.000539031 0.000067515 30 6 -0.000014119 -0.000509254 -0.000217113 31 6 -0.001402912 0.001393285 0.004698795 32 1 0.000020895 0.000019632 -0.000089186 33 1 -0.000069304 0.000080864 -0.000244837 34 1 -0.000128430 -0.000017396 0.000090171 35 1 -0.000046476 0.000107982 -0.000080946 36 1 0.000016974 0.000154375 0.000084628 37 1 0.000003858 -0.000063273 0.000026099 38 1 -0.000015319 -0.000165721 -0.000111969 39 1 -0.000045549 0.000096994 0.000178076 40 1 -0.000055840 0.000023497 0.000138831 41 1 0.000057208 -0.000048076 -0.000229866 42 1 -0.000018392 -0.000025648 0.000152917 43 1 0.000268156 -0.000330419 -0.000124567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698795 RMS 0.000751052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004851624 RMS 0.000490022 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= -4.80D-05 DEPred=-1.27D-04 R= 3.79D-01 Trust test= 3.79D-01 RLast= 7.58D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00666 0.00830 0.01052 0.01103 0.01190 Eigenvalues --- 0.01434 0.01583 0.01620 0.01632 0.01653 Eigenvalues --- 0.01675 0.01748 0.01803 0.01879 0.01944 Eigenvalues --- 0.02041 0.02116 0.02119 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02227 0.02232 Eigenvalues --- 0.02235 0.02240 0.02320 0.02396 0.02457 Eigenvalues --- 0.02516 0.02524 0.02568 0.02594 0.02621 Eigenvalues --- 0.02731 0.02953 0.04516 0.04711 0.05447 Eigenvalues --- 0.06073 0.09152 0.09231 0.11495 0.12722 Eigenvalues --- 0.13632 0.15766 0.15867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16118 0.17654 0.18388 0.20561 0.20718 Eigenvalues --- 0.22016 0.22163 0.22958 0.23087 0.23268 Eigenvalues --- 0.23473 0.23829 0.23980 0.24342 0.24563 Eigenvalues --- 0.24637 0.24969 0.24992 0.24997 0.25000 Eigenvalues --- 0.25000 0.27365 0.30338 0.30490 0.30694 Eigenvalues --- 0.31310 0.33168 0.33307 0.34443 0.34886 Eigenvalues --- 0.34997 0.35198 0.35225 0.35359 0.35388 Eigenvalues --- 0.35457 0.35474 0.35638 0.35767 0.35842 Eigenvalues --- 0.35910 0.35978 0.36040 0.37284 0.40315 Eigenvalues --- 0.40818 0.42126 0.42746 0.45930 0.46217 Eigenvalues --- 0.46598 0.47067 0.48071 0.48585 0.48798 Eigenvalues --- 0.49705 0.50184 0.51528 0.51733 0.53618 Eigenvalues --- 0.55006 0.55253 0.56786 0.58606 0.60450 Eigenvalues --- 0.62488 0.64838 1.45335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92943316D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67767 0.32233 Iteration 1 RMS(Cart)= 0.02172775 RMS(Int)= 0.00011122 Iteration 2 RMS(Cart)= 0.00024698 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29617 -0.00012 0.00010 -0.00050 -0.00040 3.29577 R2 3.24052 0.00016 0.00033 -0.00085 -0.00053 3.24000 R3 2.54099 -0.00024 -0.00091 0.00283 0.00193 2.54292 R4 2.55599 0.00002 0.00077 -0.00258 -0.00181 2.55418 R5 1.85291 0.00031 0.00045 -0.00145 -0.00100 1.85191 R6 2.60979 -0.00028 0.00022 -0.00095 -0.00073 2.60905 R7 2.55927 -0.00021 -0.00025 0.00080 0.00055 2.55982 R8 2.49808 -0.00085 -0.00063 0.00164 0.00102 2.49909 R9 2.56096 -0.00053 0.00060 -0.00217 -0.00156 2.55940 R10 2.49215 0.00018 0.00002 -0.00003 -0.00001 2.49214 R11 2.53051 0.00049 0.00059 -0.00166 -0.00107 2.52943 R12 2.74853 -0.00070 -0.00064 0.00099 0.00035 2.74888 R13 2.45557 -0.00019 -0.00031 0.00089 0.00057 2.45614 R14 2.60502 -0.00077 -0.00005 -0.00042 -0.00047 2.60455 R15 2.19121 -0.00485 -0.00126 0.00267 0.00140 2.19261 R16 2.04185 0.00004 0.00015 -0.00036 -0.00021 2.04164 R17 2.04045 -0.00001 0.00007 -0.00027 -0.00020 2.04025 R18 2.86498 -0.00011 0.00018 -0.00076 -0.00057 2.86440 R19 2.05115 0.00001 -0.00010 0.00012 0.00003 2.05118 R20 2.06382 0.00033 0.00025 -0.00044 -0.00019 2.06362 R21 2.94611 0.00161 -0.00052 0.00557 0.00505 2.95116 R22 2.77784 0.00037 0.00062 -0.00216 -0.00154 2.77630 R23 2.80171 -0.00008 0.00088 -0.00296 -0.00208 2.79962 R24 2.78161 0.00054 0.00175 -0.00436 -0.00260 2.77901 R25 2.97939 -0.00009 -0.00080 0.00294 0.00214 2.98153 R26 2.53843 0.00003 0.00006 -0.00017 -0.00011 2.53831 R27 2.04346 0.00005 0.00011 -0.00026 -0.00015 2.04331 R28 2.74202 -0.00067 0.00054 -0.00286 -0.00232 2.73971 R29 2.54080 0.00030 -0.00119 0.00409 0.00290 2.54370 R30 2.05615 0.00008 0.00006 -0.00010 -0.00004 2.05611 R31 2.51285 0.00041 -0.00129 0.00451 0.00322 2.51607 R32 2.79171 -0.00007 0.00004 -0.00021 -0.00017 2.79154 R33 2.04931 0.00016 0.00014 -0.00029 -0.00015 2.04916 R34 2.57942 0.00017 -0.00008 0.00036 0.00028 2.57970 R35 2.03981 0.00006 0.00014 -0.00038 -0.00024 2.03957 R36 2.78656 0.00000 -0.00011 0.00035 0.00024 2.78680 R37 2.64521 -0.00026 -0.00021 0.00044 0.00023 2.64544 R38 2.64409 -0.00056 -0.00003 -0.00041 -0.00043 2.64366 R39 2.61362 0.00032 -0.00005 0.00041 0.00036 2.61398 R40 2.04726 0.00018 0.00025 -0.00058 -0.00034 2.04692 R41 2.64346 -0.00037 -0.00007 -0.00009 -0.00015 2.64330 R42 2.04763 0.00009 0.00015 -0.00039 -0.00024 2.04740 R43 2.64128 -0.00019 -0.00008 0.00009 0.00001 2.64130 R44 2.70864 0.00021 0.00019 -0.00040 -0.00021 2.70843 R45 2.61523 0.00042 -0.00006 0.00053 0.00047 2.61570 R46 2.04799 0.00004 0.00016 -0.00048 -0.00032 2.04767 R47 2.04527 0.00016 0.00009 -0.00010 -0.00002 2.04525 A1 1.55536 -0.00055 -0.00004 -0.00049 -0.00053 1.55484 A2 1.86992 -0.00013 0.00048 -0.00190 -0.00142 1.86851 A3 1.79732 -0.00030 0.00116 -0.00367 -0.00251 1.79481 A4 1.79729 -0.00069 0.00051 -0.00245 -0.00194 1.79535 A5 1.90778 0.00029 -0.00037 0.00199 0.00162 1.90940 A6 2.09633 -0.00136 -0.00086 -0.00048 -0.00133 2.09499 A7 2.27891 0.00107 0.00125 -0.00152 -0.00027 2.27864 A8 1.95489 0.00006 0.00032 -0.00095 -0.00064 1.95425 A9 1.99661 0.00064 -0.00085 0.00322 0.00237 1.99897 A10 2.16053 -0.00041 0.00030 -0.00141 -0.00110 2.15942 A11 2.12605 -0.00024 0.00055 -0.00181 -0.00126 2.12479 A12 1.92574 0.00005 -0.00044 0.00091 0.00047 1.92620 A13 2.21351 -0.00027 0.00014 -0.00084 -0.00070 2.21281 A14 2.14394 0.00022 0.00030 -0.00008 0.00022 2.14416 A15 1.93309 -0.00070 -0.00083 0.00006 -0.00077 1.93232 A16 1.88619 0.00082 0.00156 0.00211 0.00367 1.88986 A17 1.90437 -0.00050 -0.00168 -0.00121 -0.00288 1.90149 A18 1.95978 0.00029 0.00111 0.00084 0.00195 1.96173 A19 1.87594 0.00013 -0.00067 -0.00076 -0.00143 1.87451 A20 1.90383 -0.00007 0.00039 -0.00115 -0.00076 1.90308 A21 1.97456 -0.00125 -0.00188 0.00154 -0.00034 1.97422 A22 2.00564 0.00024 -0.00035 0.00030 -0.00005 2.00558 A23 2.00393 0.00049 0.00008 0.00005 0.00014 2.00406 A24 2.12776 0.00097 0.00313 -0.00472 -0.00159 2.12618 A25 2.10386 0.00060 0.00025 0.00186 0.00212 2.10597 A26 2.04124 -0.00075 -0.00096 -0.00070 -0.00166 2.03958 A27 2.14869 0.00103 0.00243 0.00093 0.00335 2.15204 A28 1.93893 -0.00006 -0.00056 0.00187 0.00130 1.94024 A29 2.08118 -0.00014 0.00007 -0.00049 -0.00042 2.08076 A30 2.10520 0.00004 -0.00088 -0.00143 -0.00230 2.10290 A31 2.10336 -0.00013 0.00067 -0.00157 -0.00091 2.10244 A32 2.07946 0.00016 -0.00030 0.00088 0.00059 2.08005 A33 2.10030 -0.00002 -0.00038 0.00070 0.00033 2.10063 A34 2.11025 -0.00012 0.00056 -0.00230 -0.00173 2.10852 A35 2.07405 -0.00015 0.00002 -0.00076 -0.00074 2.07331 A36 2.08368 0.00026 -0.00070 0.00296 0.00225 2.08593 A37 2.01705 0.00057 -0.00129 0.00567 0.00437 2.02143 A38 2.06886 -0.00025 0.00039 -0.00213 -0.00173 2.06713 A39 2.18016 -0.00034 0.00052 -0.00279 -0.00227 2.17789 A40 2.15189 -0.00083 0.00278 -0.00992 -0.00715 2.14474 A41 2.05869 0.00088 0.00174 -0.00251 -0.00079 2.05790 A42 2.12319 -0.00122 0.00003 -0.00323 -0.00321 2.11998 A43 2.09065 0.00038 -0.00174 0.00716 0.00541 2.09605 A44 2.18769 -0.00081 -0.00002 0.00054 0.00053 2.18821 A45 2.02632 0.00066 0.00045 -0.00109 -0.00065 2.02567 A46 2.15179 -0.00057 0.00037 -0.00263 -0.00226 2.14953 A47 1.93568 0.00024 0.00061 -0.00204 -0.00144 1.93424 A48 1.93857 0.00008 -0.00074 0.00202 0.00128 1.93984 A49 1.98736 0.00040 -0.00010 0.00083 0.00074 1.98810 A50 2.19569 0.00004 0.00032 -0.00081 -0.00049 2.19520 A51 2.09986 -0.00044 -0.00018 -0.00008 -0.00026 2.09961 A52 1.93242 0.00036 0.00000 0.00058 0.00058 1.93300 A53 2.10104 -0.00019 0.00056 -0.00214 -0.00158 2.09947 A54 2.24969 -0.00016 -0.00055 0.00155 0.00100 2.25070 A55 1.99460 -0.00027 -0.00014 0.00002 -0.00012 1.99448 A56 2.07824 -0.00018 -0.00015 0.00025 0.00010 2.07834 A57 2.21034 0.00045 0.00029 -0.00027 0.00002 2.21036 A58 2.11896 0.00035 0.00026 -0.00030 -0.00004 2.11892 A59 2.08925 -0.00015 -0.00014 0.00024 0.00010 2.08934 A60 2.07498 -0.00020 -0.00012 0.00006 -0.00006 2.07492 A61 2.10831 0.00015 0.00008 -0.00003 0.00005 2.10836 A62 2.10222 -0.00016 -0.00029 0.00061 0.00033 2.10255 A63 2.07265 0.00001 0.00020 -0.00058 -0.00038 2.07227 A64 2.08951 0.00017 0.00027 -0.00060 -0.00033 2.08918 A65 2.09798 0.00011 0.00026 -0.00051 -0.00025 2.09773 A66 2.09570 -0.00028 -0.00053 0.00111 0.00058 2.09628 A67 2.09573 -0.00044 -0.00056 0.00111 0.00055 2.09629 A68 2.09327 0.00008 0.00015 -0.00044 -0.00029 2.09298 A69 2.09418 0.00036 0.00041 -0.00067 -0.00026 2.09391 A70 2.08888 0.00030 0.00048 -0.00103 -0.00055 2.08833 A71 2.09530 -0.00030 -0.00059 0.00129 0.00071 2.09601 A72 2.09901 -0.00000 0.00011 -0.00027 -0.00016 2.09885 A73 2.10896 0.00001 -0.00016 0.00049 0.00033 2.10930 A74 2.07749 -0.00019 -0.00042 0.00092 0.00051 2.07799 A75 2.09674 0.00018 0.00057 -0.00141 -0.00084 2.09590 A76 3.13562 0.00054 0.00255 0.01126 0.01381 3.14943 A77 3.14302 -0.00009 -0.00060 -0.00135 -0.00196 3.14106 D1 0.01462 -0.00022 -0.00298 0.00085 -0.00214 0.01248 D2 3.13095 -0.00016 -0.00109 -0.00148 -0.00257 3.12838 D3 -0.01424 0.00024 0.00277 -0.00007 0.00270 -0.01154 D4 3.13525 0.00007 0.00100 0.00003 0.00104 3.13629 D5 -0.80054 -0.00036 -0.00020 -0.00795 -0.00816 -0.80870 D6 1.75344 -0.00006 0.00225 -0.01389 -0.01163 1.74181 D7 2.97383 -0.00038 0.00179 -0.01337 -0.01158 2.96225 D8 -0.00742 -0.00007 -0.00042 -0.00040 -0.00082 -0.00824 D9 3.13326 0.00005 0.00079 -0.00063 0.00016 3.13342 D10 0.00873 -0.00006 -0.00102 0.00082 -0.00020 0.00853 D11 -3.13615 0.00011 0.00199 -0.00446 -0.00247 -3.13862 D12 0.00262 -0.00019 -0.00217 0.00068 -0.00148 0.00114 D13 3.12666 -0.00009 -0.00104 0.00044 -0.00059 3.12607 D14 0.00307 0.00016 0.00161 -0.00016 0.00145 0.00452 D15 -3.13763 0.00005 0.00043 0.00006 0.00049 -3.13715 D16 -0.00750 0.00016 0.00208 -0.00100 0.00108 -0.00642 D17 3.13722 -0.00000 -0.00078 0.00402 0.00325 3.14047 D18 -3.12911 0.00008 0.00082 -0.00074 0.00008 -3.12903 D19 0.01561 -0.00009 -0.00204 0.00429 0.00224 0.01785 D20 -0.88029 0.00044 -0.00120 0.01678 0.01557 -0.86472 D21 -3.03380 -0.00003 -0.00311 0.01428 0.01118 -3.02262 D22 1.18135 -0.00013 -0.00353 0.01513 0.01161 1.19295 D23 2.23950 0.00054 0.00018 0.01651 0.01669 2.25619 D24 0.08599 0.00008 -0.00172 0.01402 0.01230 0.09829 D25 -1.98205 -0.00002 -0.00214 0.01487 0.01273 -1.96932 D26 -0.01069 0.00015 0.00232 -0.00137 0.00094 -0.00974 D27 -3.12855 0.00007 0.00053 0.00082 0.00135 -3.12719 D28 -0.00069 0.00004 -0.00011 0.00134 0.00123 0.00053 D29 -3.13924 -0.00001 -0.00081 0.00104 0.00023 -3.13900 D30 1.15492 -0.00089 -0.00550 -0.02373 -0.02923 1.12568 D31 -1.35276 -0.00084 -0.00666 -0.01944 -0.02611 -1.37887 D32 -2.65956 -0.00096 -0.00776 -0.01870 -0.02645 -2.68602 D33 -3.01780 -0.00013 -0.00332 -0.02042 -0.02373 -3.04153 D34 0.75770 -0.00008 -0.00448 -0.01613 -0.02061 0.73710 D35 -0.54910 -0.00021 -0.00557 -0.01538 -0.02095 -0.57005 D36 -0.92396 0.00004 -0.00260 -0.02184 -0.02444 -0.94839 D37 2.85155 0.00008 -0.00376 -0.01755 -0.02131 2.83024 D38 1.54475 -0.00004 -0.00486 -0.01680 -0.02166 1.52309 D39 -0.03860 0.00012 -0.00063 0.00102 0.00038 -0.03821 D40 -2.55978 -0.00021 -0.00203 -0.00337 -0.00540 -2.56518 D41 2.45879 -0.00040 0.00009 -0.00298 -0.00290 2.45589 D42 -0.06239 -0.00074 -0.00131 -0.00737 -0.00868 -0.07107 D43 0.10256 -0.00008 0.00094 -0.00284 -0.00189 0.10067 D44 2.66745 -0.00015 0.00009 0.00072 0.00081 2.66827 D45 -2.35562 0.00062 0.00394 -0.00850 -0.00457 -2.36019 D46 0.20927 0.00055 0.00308 -0.00494 -0.00186 0.20741 D47 -2.88348 -0.00038 -0.00230 0.00375 0.00145 -2.88203 D48 0.27046 -0.00034 -0.00212 0.00346 0.00134 0.27180 D49 -0.29101 0.00033 -0.00001 0.00743 0.00743 -0.28358 D50 2.86293 0.00037 0.00017 0.00715 0.00732 2.87025 D51 2.28001 0.00009 -0.00252 0.00692 0.00440 2.28441 D52 -0.84923 0.00013 -0.00234 0.00664 0.00429 -0.84494 D53 0.08825 -0.00032 0.00085 -0.01134 -0.01049 0.07776 D54 3.07606 -0.00011 0.00115 -0.00149 -0.00033 3.07572 D55 -2.46446 -0.00039 -0.00028 -0.01473 -0.01501 -2.47947 D56 0.52334 -0.00018 0.00002 -0.00487 -0.00485 0.51849 D57 1.25666 -0.00008 0.00192 -0.01458 -0.01266 1.24400 D58 -2.03872 0.00012 0.00221 -0.00472 -0.00250 -2.04122 D59 -0.19411 -0.00038 -0.00087 -0.00393 -0.00479 -0.19890 D60 -2.55616 -0.00014 -0.00085 -0.00150 -0.00235 -2.55851 D61 2.32190 -0.00069 -0.00348 -0.00337 -0.00685 2.31505 D62 -0.04015 -0.00045 -0.00346 -0.00095 -0.00441 -0.04455 D63 3.13323 0.00007 -0.00038 0.00120 0.00081 3.13404 D64 -0.19701 -0.00006 -0.00116 0.00051 -0.00065 -0.19765 D65 -0.02086 0.00003 -0.00056 0.00149 0.00092 -0.01994 D66 2.93209 -0.00009 -0.00134 0.00081 -0.00054 2.93156 D67 -2.82632 -0.00019 0.00093 -0.00961 -0.00870 -2.83502 D68 0.50314 -0.00008 0.00288 -0.01337 -0.01049 0.49265 D69 0.49998 -0.00008 0.00162 -0.00876 -0.00715 0.49283 D70 -2.45374 0.00003 0.00358 -0.01252 -0.00895 -2.46268 D71 -0.27210 0.00028 -0.00142 0.01094 0.00951 -0.26260 D72 2.66803 0.00019 -0.00355 0.01513 0.01157 2.67960 D73 2.73126 0.00029 0.00092 0.00668 0.00760 2.73887 D74 -0.25070 -0.00011 0.00047 -0.00366 -0.00318 -0.25388 D75 -0.12505 0.00004 -0.00363 0.01210 0.00848 -0.11657 D76 2.98978 0.00012 -0.00162 0.00965 0.00803 2.99781 D77 1.20801 0.00010 -0.00362 0.01352 0.00990 1.21790 D78 -1.96034 0.00018 -0.00161 0.01106 0.00945 -1.95089 D79 -2.71423 -0.00008 -0.00313 0.00954 0.00641 -2.70781 D80 0.40061 0.00000 -0.00112 0.00709 0.00597 0.40657 D81 0.01169 -0.00021 -0.00214 -0.00068 -0.00282 0.00888 D82 -3.13322 -0.00015 -0.00138 -0.00036 -0.00173 -3.13496 D83 -3.13865 -0.00003 -0.00018 -0.00081 -0.00099 -3.13964 D84 -0.00038 0.00003 0.00058 -0.00049 0.00010 -0.00029 D85 -3.10374 0.00000 0.00158 -0.00497 -0.00338 -3.10712 D86 0.03791 0.00000 0.00160 -0.00506 -0.00346 0.03445 D87 0.04132 -0.00006 0.00079 -0.00530 -0.00451 0.03681 D88 -3.10022 -0.00006 0.00080 -0.00539 -0.00459 -3.10481 D89 -3.13916 -0.00001 -0.00000 -0.00010 -0.00010 -3.13926 D90 0.00475 -0.00000 0.00009 -0.00039 -0.00030 0.00445 D91 0.00238 -0.00000 -0.00001 -0.00001 -0.00002 0.00236 D92 -3.13690 -0.00000 0.00007 -0.00029 -0.00022 -3.13712 D93 3.14000 0.00000 0.00002 0.00004 0.00006 3.14005 D94 -0.00195 0.00001 0.00007 0.00005 0.00012 -0.00183 D95 -0.00154 0.00000 0.00003 -0.00005 -0.00002 -0.00156 D96 3.13970 0.00001 0.00009 -0.00004 0.00004 3.13974 D97 -0.00146 0.00000 -0.00003 0.00006 0.00003 -0.00143 D98 3.14151 0.00000 0.00003 -0.00007 -0.00004 3.14148 D99 3.13785 -0.00000 -0.00011 0.00034 0.00023 3.13808 D100 -0.00236 0.00000 -0.00006 0.00021 0.00016 -0.00220 D101 -0.00031 0.00000 0.00005 -0.00005 -0.00000 -0.00032 D102 -3.14113 0.00000 0.00011 -0.00023 -0.00012 -3.14125 D103 3.13990 0.00000 -0.00001 0.00008 0.00007 3.13996 D104 -0.00092 0.00000 0.00005 -0.00010 -0.00005 -0.00096 D105 0.00114 -0.00001 -0.00003 -0.00001 -0.00004 0.00110 D106 -3.14091 -0.00001 -0.00008 0.00013 0.00005 -3.14086 D107 -3.14123 -0.00001 -0.00009 0.00017 0.00008 -3.14116 D108 -0.00009 -0.00001 -0.00014 0.00031 0.00016 0.00007 D109 -0.00019 0.00000 -0.00001 0.00006 0.00005 -0.00015 D110 -3.14143 -0.00001 -0.00007 0.00005 -0.00002 -3.14144 D111 -3.14134 0.00000 0.00004 -0.00008 -0.00004 -3.14137 D112 0.00062 -0.00001 -0.00001 -0.00009 -0.00010 0.00051 Item Value Threshold Converged? Maximum Force 0.004852 0.000002 NO RMS Force 0.000490 0.000001 NO Maximum Displacement 0.116451 0.000006 NO RMS Displacement 0.021664 0.000004 NO Predicted change in Energy=-9.737915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.688238 5.305247 7.291870 2 9 0 -1.142858 7.903758 3.775493 3 9 0 3.809430 9.719965 3.892221 4 8 0 3.134729 5.693546 4.874851 5 1 0 3.383696 5.441163 3.961234 6 7 0 5.364318 7.341134 0.975446 7 7 0 4.528555 5.969918 2.549891 8 7 0 5.013311 7.099731 3.118103 9 7 0 2.009653 7.559957 8.467212 10 7 0 -0.414714 9.345716 15.459268 11 6 0 4.759268 6.164546 1.266115 12 6 0 5.500934 7.902928 2.164829 13 6 0 4.927483 7.285010 4.558343 14 6 0 3.521489 7.007055 5.051804 15 6 0 2.374301 8.056257 4.903499 16 6 0 1.033942 7.536421 4.545670 17 6 0 0.074314 8.369544 4.110636 18 6 0 0.266984 9.802023 4.223653 19 6 0 1.544245 10.225878 4.194437 20 6 0 2.581343 9.408034 4.362707 21 6 0 3.020386 7.637399 6.280616 22 6 0 2.268523 6.948911 7.349662 23 6 0 1.052414 5.503201 8.871796 24 6 0 1.318088 6.755143 9.346779 25 6 0 0.939653 7.294669 10.666048 26 6 0 0.272900 6.507300 11.612215 27 6 0 -0.078622 7.027047 12.844975 28 6 0 0.236428 8.354677 13.152732 29 6 0 0.903778 9.151635 12.218329 30 6 0 1.249430 8.620427 10.987775 31 6 0 -0.125208 8.897866 14.428797 32 1 0 4.481006 5.433037 0.521329 33 1 0 5.941188 8.865300 2.378537 34 1 0 0.833587 6.478991 4.649825 35 1 0 -0.585775 10.419451 4.498306 36 1 0 3.624695 8.442531 6.683642 37 1 0 0.530625 4.690941 9.354341 38 1 0 0.024192 5.476385 11.391663 39 1 0 -0.594574 6.408841 13.569852 40 1 0 1.148314 10.179866 12.457271 41 1 0 1.766417 9.231206 10.259043 42 1 0 5.256242 8.292684 4.792181 43 1 0 5.592650 6.570659 5.048004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208864 0.000000 3 F 5.962114 5.276115 0.000000 4 O 2.843430 4.938762 4.199146 0.000000 5 H 3.739811 5.156410 4.300483 0.979989 0.000000 6 N 7.586541 7.106345 4.072356 4.784451 4.055574 7 N 5.567365 6.116107 4.047448 2.724807 1.892663 8 N 5.629974 6.243159 2.985668 2.931312 2.473330 9 N 2.562899 5.662927 5.369858 4.201706 5.165376 10 N 9.351694 11.794915 12.319904 11.745925 12.723137 11 C 6.817576 6.645068 4.521021 3.985466 3.111133 12 C 6.897184 6.836242 3.024350 4.221909 3.710802 13 C 4.678070 6.151808 2.760936 2.418036 2.477819 14 C 3.357805 4.918249 2.964359 1.380652 1.913203 15 C 3.707162 3.696763 2.418719 2.482231 2.957272 16 C 3.598312 2.338069 3.591405 2.813868 3.202033 17 C 4.702650 1.345654 3.977743 4.136561 4.421510 18 C 5.626270 2.406639 3.558863 5.052485 5.366550 19 C 5.816135 3.576069 2.340587 4.851250 5.131419 20 C 5.119619 4.059229 1.351612 3.790244 4.067065 21 C 2.869875 4.866127 3.265594 2.401627 3.214806 22 C 1.744047 5.032289 4.691166 2.907051 3.872771 23 C 1.714533 6.046006 7.083671 4.510857 5.436206 24 C 2.542019 6.197967 6.689481 4.942197 5.915858 25 C 3.987889 7.224097 7.746123 6.396868 7.373152 26 C 4.702499 8.085089 9.078908 7.365075 8.327737 27 C 6.076460 9.173697 10.125244 8.696363 9.665585 28 C 6.764353 9.488854 10.019352 9.165428 10.142854 29 C 6.299213 8.776525 8.836849 8.417969 9.386012 30 C 4.984244 7.632408 7.622957 7.034830 8.002193 31 C 8.193365 10.747871 11.277263 10.591163 11.568538 32 H 7.325033 6.951396 5.494696 4.564371 3.610693 33 H 7.409616 7.284213 2.750651 4.916078 4.557457 34 H 3.014714 2.588581 4.464697 2.441887 2.838010 35 H 6.255415 2.676100 4.491598 6.026451 6.389718 36 H 3.736624 5.610451 3.075385 3.326966 4.059284 37 H 2.443609 6.651788 8.116428 5.277538 6.147231 38 H 4.427939 8.078378 9.411569 7.224364 8.154679 39 H 6.770688 9.922946 11.136218 9.488013 10.444548 40 H 7.122836 9.263012 8.980709 9.031390 9.981727 41 H 4.921725 7.229275 6.704418 6.586109 7.526115 42 H 5.282412 6.491024 2.222684 3.356065 3.511136 43 H 4.677674 6.983087 3.799189 2.615470 2.708562 6 7 8 9 10 6 N 0.000000 7 N 2.248912 0.000000 8 N 2.184596 1.354375 0.000000 9 N 8.211468 6.624785 6.151969 0.000000 10 N 15.722488 14.229684 13.667927 7.612840 0.000000 11 C 1.354597 1.318783 2.090208 7.833476 15.438119 12 C 1.322462 2.197799 1.338519 7.212954 14.622538 13 C 3.609865 2.433617 1.454643 4.885548 12.313234 14 C 4.486013 2.889533 2.444037 3.775759 11.370063 15 C 4.988105 3.812229 3.326703 3.616536 10.993887 16 C 5.615762 4.318493 4.250179 4.041170 11.157005 17 C 6.234676 5.294752 5.195310 4.835361 11.401030 18 C 6.526073 5.970552 5.572454 5.106030 11.265521 19 C 5.768588 5.451957 4.792255 5.057701 11.467720 20 C 4.846706 4.347250 3.576558 4.537530 11.494081 21 C 5.807462 4.355844 3.776549 2.410141 9.948161 22 C 7.097071 5.394810 5.046058 1.299734 8.871873 23 C 9.182747 7.229652 7.165374 2.304395 7.766091 24 C 9.316360 7.557868 7.250505 1.378269 6.861209 25 C 10.653055 8.972580 8.579287 2.459707 5.386655 26 C 11.821956 10.026220 9.745378 3.743720 4.830034 27 C 13.061775 11.328388 10.979304 4.879519 3.510514 28 C 13.251747 11.684591 11.184242 5.072475 2.593502 29 C 12.230158 10.804677 10.193758 4.222237 3.504250 30 C 10.900258 9.432696 8.855002 2.838270 4.825936 31 C 14.613383 13.089645 12.552668 6.472104 1.160281 32 H 2.151115 2.098944 3.131207 8.588855 16.199356 33 H 2.150471 3.226164 2.127240 7.364296 14.551076 34 H 5.896768 4.280382 4.494617 4.138122 11.252574 35 H 7.569028 7.053442 6.653966 5.537614 11.014756 36 H 6.068184 4.900885 4.055173 2.562893 9.702792 37 H 10.029655 7.994984 8.049062 3.347503 7.735032 38 H 11.852924 9.935281 9.796854 4.103138 5.631142 39 H 13.964119 12.160537 11.881278 5.843288 3.496781 40 H 12.556487 11.282990 10.566242 4.850402 3.485807 41 H 10.134221 8.814558 8.128870 2.462295 5.640282 42 H 3.935047 3.309477 2.069949 4.958133 12.126638 43 H 4.151084 2.780964 2.083283 5.050501 12.336278 11 12 13 14 15 11 C 0.000000 12 C 2.092780 0.000000 13 C 3.481738 2.537633 0.000000 14 C 4.071039 3.613228 1.515777 0.000000 15 C 4.743121 4.159286 2.689367 1.561685 0.000000 16 C 5.149328 5.075110 3.901670 2.593123 1.481497 17 C 5.907802 5.783779 4.992986 3.824290 2.452901 18 C 6.492988 5.936291 5.307318 4.369151 2.819694 19 C 5.950283 5.017051 4.497492 3.873680 2.428789 20 C 4.985224 3.952218 3.170154 2.668976 1.470587 21 C 5.508015 4.812830 2.593727 1.469155 1.577758 22 C 6.620316 6.183941 3.869689 2.617911 2.687214 23 C 8.486726 8.398299 6.066043 4.790642 4.900292 24 C 8.802707 8.390115 6.019768 4.833761 4.748813 25 C 10.209083 9.666747 7.294309 6.186141 5.987087 26 C 11.282143 10.887296 8.486877 7.337716 7.198751 27 C 12.578517 12.081562 9.684829 8.584563 8.375151 28 C 12.905209 12.192338 9.849553 8.844928 8.526981 29 C 11.989100 11.125017 8.851547 7.925322 7.541156 30 C 10.623605 9.820106 7.526554 6.557513 6.213054 31 C 14.303333 13.529534 11.205215 10.237264 9.883681 32 H 1.080390 3.137150 4.463926 4.891156 5.524754 33 H 3.150951 1.079655 2.876886 4.056399 4.444397 34 H 5.192238 5.476032 4.173490 2.768620 2.219441 35 H 7.557828 6.987563 6.342266 5.368466 3.809320 36 H 5.985488 4.922511 2.748455 2.175807 2.209434 37 H 9.245125 9.311816 7.004509 5.729003 5.876605 38 H 11.199162 11.000786 8.602770 7.400531 7.367159 39 H 13.420330 13.017760 10.605097 9.479293 9.307732 40 H 12.425931 11.404565 9.222547 8.398788 7.941803 41 H 9.961642 9.012616 6.802793 5.928108 5.516510 42 H 4.148385 2.667352 1.085436 2.174768 2.893765 43 H 3.893859 3.177429 1.092022 2.116640 3.547627 16 17 18 19 20 16 C 0.000000 17 C 1.343218 0.000000 18 C 2.413477 1.449790 0.000000 19 C 2.759882 2.369323 1.346068 0.000000 20 C 2.435336 2.725289 2.351770 1.331449 0.000000 21 C 2.639355 3.731514 4.061763 3.637494 2.646939 22 C 3.119572 4.162216 4.681703 4.606358 3.881629 23 C 4.780135 5.642804 6.379812 6.665077 6.157697 24 C 4.872554 5.618759 6.052662 6.216411 5.785726 25 C 6.125877 6.699074 6.945773 7.130166 6.847888 26 C 7.181527 7.731822 8.089875 8.394496 8.142391 27 C 8.389025 8.838233 9.063506 9.364723 9.202901 28 C 8.682574 9.043561 9.045673 9.244610 9.158205 29 C 7.841911 8.187452 8.046326 8.120779 8.036838 30 C 6.536224 6.981323 6.936477 6.986689 6.803370 31 C 10.043573 10.333604 10.252623 10.454320 10.436085 32 H 5.701035 6.397276 7.110080 6.714731 5.845127 33 H 5.526612 6.137276 6.039743 4.947906 3.939549 34 H 1.081272 2.107466 3.397824 3.840778 3.422921 35 H 3.307203 2.188178 1.088049 2.160276 3.327460 36 H 3.479074 4.385304 4.378811 3.701991 2.721675 37 H 5.610116 6.421587 7.246836 7.634629 7.167484 38 H 7.220178 7.834937 8.375588 8.756044 8.450037 39 H 9.239014 9.683416 9.980351 10.346146 10.190836 40 H 8.342320 8.607964 8.289268 8.272442 8.256589 41 H 6.004286 6.434950 6.245003 6.149649 5.955011 42 H 4.296570 5.227121 5.243474 4.227701 2.929767 43 H 4.686881 5.879344 6.283629 5.520760 4.193841 21 22 23 24 25 21 C 0.000000 22 C 1.477218 0.000000 23 C 3.891263 2.426085 0.000000 24 C 3.616290 2.220214 1.365119 0.000000 25 C 4.866100 3.589410 2.537994 1.474711 0.000000 26 C 6.103421 4.727249 3.020886 2.507198 1.399907 27 C 7.284723 5.976091 4.403124 3.776521 2.419965 28 C 7.449220 6.307234 5.207990 4.267760 2.793159 29 C 6.483007 5.515292 4.953025 3.763062 2.420576 30 C 5.124449 4.131390 3.772702 2.485331 1.398965 31 C 8.824760 7.722857 6.617462 5.700989 4.226399 32 H 6.337351 7.336150 9.027207 9.467871 10.905145 33 H 5.026435 6.470943 8.795808 8.624513 9.806380 34 H 2.963694 3.093378 4.338788 4.729944 6.072193 35 H 4.890894 5.321832 6.780899 6.368637 7.080412 36 H 1.084369 2.124544 4.477087 3.906407 4.938279 37 H 4.932374 3.483885 1.079296 2.209318 2.944025 38 H 6.306343 4.852126 2.721708 2.736958 2.161190 39 H 8.228624 6.868753 5.060088 4.648930 3.401562 40 H 6.936848 6.146674 5.893727 4.629548 3.402408 41 H 4.465483 3.731686 4.041321 2.676586 2.144613 42 H 2.764758 4.156068 6.488193 6.214294 7.357397 43 H 3.045293 4.060853 6.031135 6.065095 7.330552 26 27 28 29 30 26 C 0.000000 27 C 1.383258 0.000000 28 C 2.405686 1.398775 0.000000 29 C 2.785299 2.423153 1.397714 0.000000 30 C 2.410154 2.784201 2.404960 1.384168 0.000000 31 C 3.715701 2.451658 1.433240 2.451403 3.715809 32 H 11.910917 13.236440 13.642022 12.784536 11.408288 33 H 11.088303 12.213256 12.201979 11.057984 9.807729 34 H 6.984987 8.263957 8.727784 8.026843 6.702856 35 H 8.163942 9.023996 8.935233 7.963974 6.979804 36 H 6.266616 7.326676 7.303232 6.207978 4.919258 37 H 2.909223 4.244185 5.285574 5.314082 4.315745 38 H 1.083183 2.127731 3.380972 3.868399 3.398431 39 H 2.143490 1.083435 2.156579 3.405084 3.867634 40 H 3.868877 3.405284 2.155578 1.083582 2.145109 41 H 3.388411 3.866462 3.388599 2.142261 1.082301 42 H 8.633316 9.742182 9.751984 8.650400 7.385618 43 H 8.449415 9.652169 9.877168 8.947655 7.638455 31 32 33 34 35 31 C 0.000000 32 H 15.054565 0.000000 33 H 13.491145 4.166748 0.000000 34 H 10.119216 5.607332 6.077895 0.000000 35 H 10.056938 8.145732 7.036338 4.191035 0.000000 36 H 8.617223 6.911181 4.907016 3.972679 5.139257 37 H 6.624081 9.704552 9.765312 5.041962 7.592316 38 H 4.577448 11.748585 11.301860 6.863871 8.504372 39 H 2.674572 14.034874 13.190752 9.033906 9.918570 40 H 2.674378 13.270491 11.237464 8.645909 8.149207 41 H 4.590883 10.798989 8.925524 6.317293 6.334889 42 H 11.053987 5.197957 2.573465 4.782220 6.224039 43 H 11.229829 4.797992 3.537360 4.776571 7.299884 36 37 38 39 40 36 H 0.000000 37 H 5.548002 0.000000 38 H 6.627753 2.241446 0.000000 39 H 8.328147 4.689114 2.448847 0.000000 40 H 6.518097 6.335457 4.951960 4.300713 0.000000 41 H 4.105935 4.791626 4.291486 4.949897 2.472693 42 H 2.502404 7.491149 8.880262 10.715803 8.898883 43 H 3.170499 6.906662 8.511590 10.532323 9.363532 41 42 43 41 H 0.000000 42 H 6.553341 0.000000 43 H 6.990958 1.773129 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3189080 0.0637056 0.0615128 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3472851119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.005884 0.010377 -0.005003 Rot= 1.000000 -0.000244 0.000126 0.000358 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1683 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2478 1730. Error on total polarization charges = 0.01034 SCF Done: E(RCAM-B3LYP) = -1754.11948331 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014009 -0.000018053 -0.000444677 2 9 0.000681131 0.000344134 0.000254619 3 9 0.000718363 0.000598471 -0.000477380 4 8 -0.000052487 0.001071356 0.001726601 5 1 0.000469241 -0.000742135 -0.001323596 6 7 -0.000371710 -0.000455172 0.001287526 7 7 0.000252589 0.000118015 -0.000722933 8 7 -0.000481948 0.000506701 0.001772028 9 7 -0.000319749 -0.000473669 -0.000282724 10 7 0.001554883 -0.002843802 -0.005811991 11 6 0.000163636 0.000459800 -0.000875194 12 6 0.000497971 -0.000353867 -0.001204227 13 6 0.000353449 -0.000444637 0.000122403 14 6 -0.000764237 -0.000724273 -0.000256443 15 6 -0.000703213 0.000766233 -0.000441100 16 6 0.000400995 -0.000534125 0.000180127 17 6 -0.000942545 0.000417660 -0.000313629 18 6 0.000495075 -0.001242002 -0.000027529 19 6 0.000187515 0.000918926 -0.000150650 20 6 -0.001191755 -0.000445823 0.000496812 21 6 0.000509539 -0.000212131 0.000169932 22 6 -0.000003260 -0.000095860 0.000594647 23 6 0.000418876 0.000214768 -0.000180202 24 6 -0.000021948 0.000384826 0.000128658 25 6 -0.000005201 -0.000063361 0.000009872 26 6 0.000183714 0.000639625 -0.000031044 27 6 0.000372474 0.000342790 -0.000588800 28 6 -0.000238913 -0.000136948 0.000491381 29 6 -0.000208225 -0.000821135 -0.000142133 30 6 -0.000014837 -0.000195558 -0.000011555 31 6 -0.001521165 0.003242642 0.006000117 32 1 -0.000007550 -0.000044399 -0.000184388 33 1 -0.000118569 0.000270193 -0.000104878 34 1 -0.000150660 -0.000050940 0.000110726 35 1 -0.000125222 0.000128455 -0.000044791 36 1 -0.000022073 0.000264041 0.000174182 37 1 -0.000090361 -0.000050966 0.000177583 38 1 -0.000026951 -0.000276764 -0.000189094 39 1 -0.000082605 0.000085172 0.000256730 40 1 -0.000057556 0.000109944 0.000210227 41 1 0.000066878 -0.000084025 -0.000277548 42 1 -0.000147419 -0.000140859 -0.000109308 43 1 0.000357837 -0.000433250 0.000031643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006000117 RMS 0.000982355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006647429 RMS 0.000529652 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= -4.85D-05 DEPred=-9.74D-05 R= 4.98D-01 Trust test= 4.98D-01 RLast= 9.58D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00565 0.00940 0.01048 0.01101 0.01174 Eigenvalues --- 0.01439 0.01581 0.01583 0.01633 0.01645 Eigenvalues --- 0.01739 0.01803 0.01845 0.01878 0.02030 Eigenvalues --- 0.02049 0.02115 0.02116 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02268 0.02330 0.02397 0.02470 Eigenvalues --- 0.02514 0.02529 0.02571 0.02595 0.02715 Eigenvalues --- 0.02786 0.02939 0.04572 0.05087 0.05472 Eigenvalues --- 0.06475 0.09153 0.09227 0.11354 0.12307 Eigenvalues --- 0.12794 0.15774 0.15945 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16085 Eigenvalues --- 0.16186 0.17348 0.18017 0.20465 0.20736 Eigenvalues --- 0.22013 0.22382 0.23041 0.23094 0.23331 Eigenvalues --- 0.23496 0.23820 0.24264 0.24438 0.24555 Eigenvalues --- 0.24638 0.24985 0.24996 0.25000 0.25000 Eigenvalues --- 0.25721 0.28986 0.30292 0.30429 0.30881 Eigenvalues --- 0.31951 0.33217 0.33315 0.34484 0.34884 Eigenvalues --- 0.35005 0.35215 0.35241 0.35366 0.35418 Eigenvalues --- 0.35456 0.35475 0.35626 0.35695 0.35803 Eigenvalues --- 0.35898 0.35987 0.36041 0.37452 0.40346 Eigenvalues --- 0.41179 0.42131 0.42752 0.46000 0.46158 Eigenvalues --- 0.47036 0.47959 0.48192 0.48514 0.48740 Eigenvalues --- 0.49877 0.51044 0.51617 0.52403 0.54376 Eigenvalues --- 0.55067 0.55230 0.57327 0.58532 0.60146 Eigenvalues --- 0.62228 0.65016 1.66696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.05822549D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86579 0.56064 -0.42642 Iteration 1 RMS(Cart)= 0.01318191 RMS(Int)= 0.00005495 Iteration 2 RMS(Cart)= 0.00010828 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29577 -0.00011 -0.00008 -0.00014 -0.00022 3.29555 R2 3.24000 0.00028 -0.00036 0.00066 0.00030 3.24030 R3 2.54292 -0.00080 0.00094 -0.00119 -0.00025 2.54267 R4 2.55418 0.00096 -0.00078 0.00116 0.00038 2.55456 R5 1.85191 0.00154 -0.00046 0.00151 0.00105 1.85296 R6 2.60905 -0.00048 -0.00019 -0.00034 -0.00052 2.60853 R7 2.55982 -0.00090 0.00026 -0.00090 -0.00064 2.55917 R8 2.49909 -0.00070 0.00069 -0.00112 -0.00043 2.49866 R9 2.55940 0.00061 -0.00059 0.00072 0.00013 2.55953 R10 2.49214 0.00035 -0.00003 0.00027 0.00025 2.49239 R11 2.52943 0.00069 -0.00063 0.00103 0.00040 2.52983 R12 2.74888 -0.00003 0.00080 -0.00086 -0.00007 2.74881 R13 2.45614 -0.00049 0.00034 -0.00055 -0.00022 2.45592 R14 2.60455 -0.00055 0.00013 -0.00077 -0.00064 2.60391 R15 2.19261 -0.00665 0.00148 -0.00339 -0.00190 2.19071 R16 2.04164 0.00016 -0.00016 0.00029 0.00013 2.04177 R17 2.04025 0.00017 -0.00007 0.00021 0.00015 2.04040 R18 2.86440 0.00036 -0.00017 0.00048 0.00031 2.86472 R19 2.05118 -0.00020 0.00013 -0.00029 -0.00017 2.05101 R20 2.06362 0.00051 -0.00030 0.00090 0.00060 2.06422 R21 2.95116 0.00065 0.00001 0.00214 0.00216 2.95331 R22 2.77630 0.00011 -0.00061 0.00035 -0.00027 2.77603 R23 2.79962 -0.00005 -0.00089 0.00053 -0.00036 2.79926 R24 2.77901 0.00052 -0.00196 0.00214 0.00018 2.77919 R25 2.98153 0.00039 0.00077 0.00017 0.00095 2.98248 R26 2.53831 0.00022 -0.00006 0.00019 0.00012 2.53844 R27 2.04331 0.00009 -0.00012 0.00020 0.00007 2.04338 R28 2.73971 -0.00055 -0.00041 -0.00061 -0.00102 2.73869 R29 2.54370 -0.00000 0.00118 -0.00072 0.00047 2.54417 R30 2.05611 0.00016 -0.00008 0.00025 0.00018 2.05629 R31 2.51607 -0.00004 0.00127 -0.00074 0.00053 2.51661 R32 2.79154 -0.00005 -0.00003 -0.00007 -0.00009 2.79145 R33 2.04916 0.00025 -0.00017 0.00044 0.00027 2.04943 R34 2.57970 0.00002 0.00006 0.00003 0.00010 2.57980 R35 2.03957 0.00016 -0.00016 0.00029 0.00014 2.03971 R36 2.78680 -0.00008 0.00012 -0.00016 -0.00004 2.78676 R37 2.64544 -0.00039 0.00024 -0.00056 -0.00032 2.64512 R38 2.64366 -0.00041 0.00009 -0.00059 -0.00050 2.64316 R39 2.61398 0.00017 0.00002 0.00022 0.00024 2.61422 R40 2.04692 0.00031 -0.00028 0.00059 0.00031 2.04722 R41 2.64330 -0.00027 0.00011 -0.00042 -0.00031 2.64300 R42 2.04740 0.00016 -0.00017 0.00032 0.00015 2.04755 R43 2.64130 -0.00024 0.00010 -0.00032 -0.00022 2.64107 R44 2.70843 0.00031 -0.00022 0.00051 0.00029 2.70872 R45 2.61570 0.00024 0.00001 0.00031 0.00033 2.61603 R46 2.04767 0.00014 -0.00017 0.00027 0.00010 2.04777 R47 2.04525 0.00017 -0.00011 0.00032 0.00021 2.04546 A1 1.55484 -0.00036 0.00012 -0.00082 -0.00070 1.55414 A2 1.86851 0.00056 -0.00045 0.00145 0.00100 1.86951 A3 1.79481 0.00065 -0.00120 0.00119 -0.00000 1.79480 A4 1.79535 0.00040 -0.00041 0.00068 0.00027 1.79562 A5 1.90940 -0.00088 0.00027 -0.00103 -0.00075 1.90865 A6 2.09499 0.00131 0.00131 0.00003 0.00134 2.09633 A7 2.27864 -0.00043 -0.00161 0.00104 -0.00057 2.27807 A8 1.95425 0.00025 -0.00033 0.00046 0.00013 1.95438 A9 1.99897 -0.00037 0.00081 -0.00081 -0.00001 1.99897 A10 2.15942 0.00008 -0.00025 -0.00002 -0.00027 2.15915 A11 2.12479 0.00029 -0.00056 0.00083 0.00028 2.12507 A12 1.92620 0.00020 0.00053 -0.00002 0.00050 1.92670 A13 2.21281 -0.00022 -0.00009 -0.00061 -0.00072 2.21209 A14 2.14416 0.00002 -0.00042 0.00067 0.00023 2.14439 A15 1.93232 0.00089 0.00120 0.00008 0.00128 1.93360 A16 1.88986 -0.00065 -0.00256 0.00086 -0.00170 1.88816 A17 1.90149 -0.00001 0.00260 -0.00213 0.00047 1.90196 A18 1.96173 -0.00032 -0.00173 0.00075 -0.00098 1.96075 A19 1.87451 -0.00008 0.00107 -0.00031 0.00076 1.87528 A20 1.90308 0.00018 -0.00042 0.00064 0.00022 1.90330 A21 1.97422 -0.00001 0.00253 -0.00283 -0.00032 1.97390 A22 2.00558 -0.00001 0.00047 0.00027 0.00073 2.00632 A23 2.00406 0.00009 -0.00012 -0.00033 -0.00046 2.00360 A24 2.12618 0.00020 -0.00393 0.00544 0.00152 2.12769 A25 2.10597 -0.00025 -0.00062 -0.00073 -0.00135 2.10463 A26 2.03958 -0.00033 0.00149 -0.00276 -0.00127 2.03831 A27 2.15204 0.00039 -0.00367 0.00543 0.00177 2.15381 A28 1.94024 0.00001 0.00056 0.00005 0.00061 1.94085 A29 2.08076 -0.00008 -0.00004 -0.00064 -0.00067 2.08009 A30 2.10290 0.00008 0.00148 -0.00195 -0.00047 2.10243 A31 2.10244 -0.00021 -0.00076 0.00035 -0.00043 2.10201 A32 2.08005 0.00020 0.00031 0.00018 0.00051 2.08055 A33 2.10063 0.00001 0.00045 -0.00054 -0.00008 2.10054 A34 2.10852 0.00006 -0.00050 0.00018 -0.00032 2.10820 A35 2.07331 -0.00010 0.00008 -0.00049 -0.00041 2.07290 A36 2.08593 0.00004 0.00062 -0.00014 0.00048 2.08640 A37 2.02143 0.00057 0.00112 0.00079 0.00190 2.02333 A38 2.06713 -0.00026 -0.00029 -0.00048 -0.00077 2.06636 A39 2.17789 -0.00030 -0.00038 -0.00063 -0.00102 2.17686 A40 2.14474 -0.00057 -0.00272 0.00058 -0.00214 2.14260 A41 2.05790 0.00045 -0.00220 0.00266 0.00047 2.05837 A42 2.11998 -0.00066 0.00039 -0.00212 -0.00172 2.11825 A43 2.09605 0.00021 0.00157 -0.00010 0.00147 2.09753 A44 2.18821 -0.00028 -0.00005 0.00023 0.00019 2.18841 A45 2.02567 0.00033 -0.00050 0.00121 0.00071 2.02638 A46 2.14953 -0.00015 -0.00018 -0.00028 -0.00046 2.14908 A47 1.93424 0.00011 -0.00061 -0.00024 -0.00084 1.93340 A48 1.93984 -0.00006 0.00081 -0.00104 -0.00023 1.93961 A49 1.98810 0.00021 0.00003 0.00051 0.00053 1.98863 A50 2.19520 0.00014 -0.00035 0.00051 0.00015 2.19535 A51 2.09961 -0.00034 0.00028 -0.00093 -0.00066 2.09895 A52 1.93300 0.00016 -0.00008 0.00068 0.00060 1.93360 A53 2.09947 0.00005 -0.00053 0.00032 -0.00021 2.09926 A54 2.25070 -0.00021 0.00059 -0.00097 -0.00037 2.25032 A55 1.99448 -0.00025 0.00020 -0.00071 -0.00051 1.99397 A56 2.07834 -0.00017 0.00019 -0.00046 -0.00027 2.07806 A57 2.21036 0.00042 -0.00039 0.00118 0.00079 2.21115 A58 2.11892 0.00034 -0.00034 0.00096 0.00063 2.11955 A59 2.08934 -0.00016 0.00017 -0.00043 -0.00026 2.08908 A60 2.07492 -0.00018 0.00016 -0.00053 -0.00037 2.07455 A61 2.10836 0.00011 -0.00012 0.00033 0.00021 2.10858 A62 2.10255 -0.00019 0.00034 -0.00074 -0.00041 2.10214 A63 2.07227 0.00008 -0.00022 0.00041 0.00019 2.07247 A64 2.08918 0.00027 -0.00031 0.00074 0.00043 2.08960 A65 2.09773 0.00010 -0.00031 0.00067 0.00036 2.09809 A66 2.09628 -0.00037 0.00062 -0.00141 -0.00079 2.09549 A67 2.09629 -0.00056 0.00066 -0.00156 -0.00090 2.09539 A68 2.09298 0.00036 -0.00016 0.00070 0.00054 2.09352 A69 2.09391 0.00019 -0.00051 0.00086 0.00035 2.09427 A70 2.08833 0.00038 -0.00056 0.00120 0.00064 2.08897 A71 2.09601 -0.00040 0.00068 -0.00148 -0.00080 2.09520 A72 2.09885 0.00002 -0.00012 0.00029 0.00016 2.09901 A73 2.10930 -0.00003 0.00017 -0.00018 -0.00001 2.10928 A74 2.07799 -0.00023 0.00048 -0.00103 -0.00055 2.07744 A75 2.09590 0.00026 -0.00065 0.00121 0.00057 2.09646 A76 3.14943 -0.00068 -0.00522 -0.00614 -0.01136 3.13807 A77 3.14106 0.00005 0.00106 -0.00059 0.00047 3.14153 D1 0.01248 -0.00012 0.00423 -0.00743 -0.00319 0.00929 D2 3.12838 -0.00007 0.00179 -0.00353 -0.00174 3.12664 D3 -0.01154 0.00011 -0.00402 0.00725 0.00323 -0.00832 D4 3.13629 0.00004 -0.00146 0.00263 0.00117 3.13745 D5 -0.80870 -0.00010 0.00136 -0.00374 -0.00237 -0.81107 D6 1.74181 0.00023 -0.00142 0.00244 0.00102 1.74282 D7 2.96225 0.00024 -0.00081 0.00185 0.00104 2.96329 D8 -0.00824 -0.00001 0.00066 -0.00117 -0.00051 -0.00875 D9 3.13342 0.00001 -0.00106 0.00140 0.00034 3.13377 D10 0.00853 -0.00003 0.00137 -0.00192 -0.00055 0.00797 D11 -3.13862 0.00015 -0.00230 0.00430 0.00200 -3.13662 D12 0.00114 -0.00007 0.00307 -0.00465 -0.00159 -0.00045 D13 3.12607 -0.00006 0.00145 -0.00234 -0.00089 3.12518 D14 0.00452 0.00005 -0.00232 0.00363 0.00131 0.00582 D15 -3.13715 0.00002 -0.00063 0.00111 0.00048 -3.13667 D16 -0.00642 0.00007 -0.00290 0.00431 0.00140 -0.00502 D17 3.14047 -0.00010 0.00060 -0.00163 -0.00103 3.13943 D18 -3.12903 0.00003 -0.00109 0.00168 0.00059 -3.12845 D19 0.01785 -0.00014 0.00240 -0.00425 -0.00185 0.01601 D20 -0.86472 -0.00023 -0.00050 0.00195 0.00145 -0.86327 D21 -3.02262 0.00003 0.00261 0.00038 0.00299 -3.01963 D22 1.19295 0.00019 0.00311 0.00032 0.00343 1.19639 D23 2.25619 -0.00022 -0.00248 0.00480 0.00232 2.25851 D24 0.09829 0.00004 0.00063 0.00323 0.00386 0.10215 D25 -1.96932 0.00020 0.00113 0.00317 0.00430 -1.96502 D26 -0.00974 0.00009 -0.00319 0.00541 0.00222 -0.00753 D27 -3.12719 0.00003 -0.00089 0.00173 0.00084 -3.12635 D28 0.00053 -0.00000 -0.00002 0.00038 0.00036 0.00089 D29 -3.13900 -0.00002 0.00104 -0.00164 -0.00060 -3.13961 D30 1.12568 0.00075 0.01120 0.00509 0.01629 1.14197 D31 -1.37887 0.00048 0.01232 0.00068 0.01300 -1.36588 D32 -2.68602 0.00053 0.01381 -0.00078 0.01304 -2.67298 D33 -3.04153 0.00033 0.00757 0.00677 0.01434 -3.02719 D34 0.73710 0.00006 0.00869 0.00236 0.01105 0.74815 D35 -0.57005 0.00011 0.01019 0.00090 0.01109 -0.55896 D36 -0.94839 0.00031 0.00672 0.00781 0.01453 -0.93387 D37 2.83024 0.00004 0.00784 0.00340 0.01123 2.84147 D38 1.52309 0.00009 0.00933 0.00194 0.01128 1.53437 D39 -0.03821 0.00006 0.00078 -0.00129 -0.00052 -0.03873 D40 -2.56518 -0.00006 0.00341 -0.00610 -0.00270 -2.56787 D41 2.45589 0.00034 0.00028 0.00221 0.00249 2.45838 D42 -0.07107 0.00021 0.00290 -0.00261 0.00031 -0.07076 D43 0.10067 0.00003 -0.00099 -0.00028 -0.00128 0.09939 D44 2.66827 0.00001 -0.00022 0.00026 0.00003 2.66830 D45 -2.36019 0.00029 -0.00460 0.00657 0.00198 -2.35821 D46 0.20741 0.00028 -0.00383 0.00711 0.00329 0.21070 D47 -2.88203 -0.00014 0.00285 -0.00213 0.00073 -2.88131 D48 0.27180 -0.00009 0.00263 -0.00108 0.00154 0.27334 D49 -0.28358 0.00012 -0.00099 0.00413 0.00315 -0.28043 D50 2.87025 0.00016 -0.00121 0.00518 0.00396 2.87422 D51 2.28441 0.00017 0.00275 -0.00058 0.00217 2.28658 D52 -0.84494 0.00022 0.00252 0.00046 0.00298 -0.84195 D53 0.07776 0.00002 0.00028 -0.00279 -0.00252 0.07525 D54 3.07572 -0.00004 -0.00147 0.00049 -0.00099 3.07474 D55 -2.47947 0.00001 0.00238 -0.00637 -0.00398 -2.48345 D56 0.51849 -0.00004 0.00063 -0.00309 -0.00245 0.51604 D57 1.24400 0.00002 -0.00083 -0.00209 -0.00292 1.24109 D58 -2.04122 -0.00004 -0.00259 0.00120 -0.00139 -2.04261 D59 -0.19890 -0.00020 0.00179 -0.00400 -0.00221 -0.20111 D60 -2.55851 -0.00006 0.00144 -0.00160 -0.00017 -2.55868 D61 2.31505 -0.00017 0.00552 -0.00845 -0.00293 2.31212 D62 -0.04455 -0.00003 0.00516 -0.00605 -0.00089 -0.04545 D63 3.13404 0.00008 0.00040 0.00054 0.00093 3.13497 D64 -0.19765 0.00004 0.00162 -0.00226 -0.00065 -0.19830 D65 -0.01994 0.00004 0.00062 -0.00051 0.00011 -0.01983 D66 2.93156 -0.00001 0.00184 -0.00331 -0.00147 2.93009 D67 -2.83502 0.00003 -0.00006 -0.00340 -0.00347 -2.83849 D68 0.49265 -0.00005 -0.00241 -0.00155 -0.00396 0.48869 D69 0.49283 0.00005 -0.00119 -0.00073 -0.00193 0.49090 D70 -2.46268 -0.00003 -0.00354 0.00113 -0.00242 -2.46511 D71 -0.26260 0.00002 0.00060 0.00200 0.00259 -0.26001 D72 2.67960 0.00012 0.00315 0.00004 0.00317 2.68278 D73 2.73887 0.00002 -0.00224 0.00374 0.00151 2.74038 D74 -0.25388 -0.00002 -0.00020 -0.00007 -0.00027 -0.25415 D75 -0.11657 0.00006 0.00366 -0.00081 0.00285 -0.11372 D76 2.99781 0.00012 0.00106 0.00334 0.00440 3.00222 D77 1.21790 0.00003 0.00346 0.00017 0.00362 1.22153 D78 -1.95089 0.00010 0.00086 0.00431 0.00518 -1.94572 D79 -2.70781 -0.00004 0.00328 -0.00193 0.00134 -2.70647 D80 0.40657 0.00002 0.00068 0.00222 0.00290 0.40947 D81 0.00888 -0.00009 0.00321 -0.00596 -0.00276 0.00612 D82 -3.13496 -0.00006 0.00205 -0.00376 -0.00171 -3.13667 D83 -3.13964 -0.00000 0.00037 -0.00083 -0.00047 -3.14011 D84 -0.00029 0.00002 -0.00079 0.00137 0.00058 0.00029 D85 -3.10712 -0.00002 -0.00164 0.00040 -0.00124 -3.10836 D86 0.03445 -0.00002 -0.00165 0.00039 -0.00125 0.03319 D87 0.03681 -0.00004 -0.00044 -0.00189 -0.00233 0.03447 D88 -3.10481 -0.00004 -0.00045 -0.00190 -0.00235 -3.10716 D89 -3.13926 -0.00001 0.00002 -0.00022 -0.00020 -3.13946 D90 0.00445 -0.00001 -0.00007 -0.00011 -0.00019 0.00427 D91 0.00236 -0.00001 0.00002 -0.00020 -0.00018 0.00217 D92 -3.13712 -0.00001 -0.00007 -0.00010 -0.00017 -3.13729 D93 3.14005 0.00001 -0.00004 0.00017 0.00014 3.14019 D94 -0.00183 0.00001 -0.00012 0.00040 0.00028 -0.00155 D95 -0.00156 0.00001 -0.00004 0.00016 0.00012 -0.00144 D96 3.13974 0.00001 -0.00012 0.00039 0.00027 3.14001 D97 -0.00143 0.00001 0.00003 0.00007 0.00010 -0.00133 D98 3.14148 0.00000 -0.00004 0.00011 0.00007 3.14155 D99 3.13808 0.00000 0.00012 -0.00003 0.00009 3.13817 D100 -0.00220 0.00000 0.00005 0.00001 0.00006 -0.00214 D101 -0.00032 0.00000 -0.00006 0.00010 0.00004 -0.00028 D102 -3.14125 0.00000 -0.00013 0.00013 0.00000 -3.14124 D103 3.13996 0.00000 0.00000 0.00007 0.00007 3.14003 D104 -0.00096 0.00000 -0.00006 0.00010 0.00003 -0.00093 D105 0.00110 -0.00000 0.00004 -0.00014 -0.00010 0.00100 D106 -3.14086 -0.00001 0.00010 -0.00022 -0.00012 -3.14097 D107 -3.14116 -0.00000 0.00011 -0.00017 -0.00006 -3.14122 D108 0.00007 -0.00001 0.00017 -0.00025 -0.00008 -0.00001 D109 -0.00015 -0.00000 0.00001 0.00001 0.00002 -0.00013 D110 -3.14144 -0.00001 0.00009 -0.00022 -0.00013 -3.14157 D111 -3.14137 0.00000 -0.00005 0.00008 0.00003 -3.14134 D112 0.00051 -0.00000 0.00003 -0.00014 -0.00011 0.00040 Item Value Threshold Converged? Maximum Force 0.006647 0.000002 NO RMS Force 0.000530 0.000001 NO Maximum Displacement 0.087497 0.000006 NO RMS Displacement 0.013182 0.000004 NO Predicted change in Energy=-5.156281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.689360 5.297010 7.296076 2 9 0 -1.143382 7.897143 3.780642 3 9 0 3.810230 9.714291 3.897414 4 8 0 3.132316 5.682508 4.876949 5 1 0 3.380209 5.427541 3.963162 6 7 0 5.366779 7.372103 0.978311 7 7 0 4.518988 5.985644 2.532586 8 7 0 5.012769 7.103017 3.117546 9 7 0 2.009431 7.554943 8.466102 10 7 0 -0.420004 9.352134 15.454687 11 6 0 4.751100 6.197261 1.251619 12 6 0 5.508371 7.915006 2.175605 13 6 0 4.928335 7.269703 4.560102 14 6 0 3.520854 6.995467 5.051912 15 6 0 2.374619 8.047514 4.904368 16 6 0 1.033706 7.528324 4.548475 17 6 0 0.074710 8.362089 4.113073 18 6 0 0.268188 9.794041 4.224461 19 6 0 1.545239 10.219422 4.196885 20 6 0 2.581528 9.400143 4.365390 21 6 0 3.022147 7.627044 6.280894 22 6 0 2.269803 6.940597 7.350846 23 6 0 1.055898 5.498353 8.876695 24 6 0 1.318792 6.752363 9.347904 25 6 0 0.939769 7.295995 10.665293 26 6 0 0.272518 6.512405 11.613993 27 6 0 -0.079151 7.036478 12.845023 28 6 0 0.235966 8.364824 13.148861 29 6 0 0.903694 9.157848 12.211564 30 6 0 1.249659 8.622487 10.982703 31 6 0 -0.125755 8.912642 14.423095 32 1 0 4.466600 5.479338 0.495951 33 1 0 5.956020 8.871012 2.402511 34 1 0 0.831821 6.471369 4.654880 35 1 0 -0.585204 10.411872 4.496606 36 1 0 3.627373 8.432062 6.683155 37 1 0 0.535484 4.686702 9.361904 38 1 0 0.023504 5.480720 11.396618 39 1 0 -0.595534 6.421158 13.572163 40 1 0 1.148270 10.186847 12.447378 41 1 0 1.766928 9.230410 10.251622 42 1 0 5.262992 8.272624 4.805328 43 1 0 5.590060 6.545546 5.040645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209933 0.000000 3 F 5.963335 5.277683 0.000000 4 O 2.843045 4.938430 4.204085 0.000000 5 H 3.739562 5.157046 4.308766 0.980544 0.000000 6 N 7.598919 7.107104 4.053375 4.800723 4.078862 7 N 5.583175 6.105237 4.033348 2.740582 1.911764 8 N 5.636206 6.242478 2.978766 2.940995 2.487476 9 N 2.563136 5.657815 5.364567 4.201060 5.165399 10 N 9.351812 11.786586 12.312457 11.746219 12.723962 11 C 6.835215 6.635547 4.500551 4.003555 3.134370 12 C 6.903476 6.842681 3.014255 4.234023 3.729868 13 C 4.676326 6.153616 2.768632 2.417698 2.479232 14 C 3.357886 4.917748 2.967930 1.380374 1.914040 15 C 3.708790 3.696175 2.419314 2.483568 2.959956 16 C 3.599717 2.337800 3.593246 2.814089 3.203429 17 C 4.704606 1.345523 3.978576 4.136740 4.422711 18 C 5.628307 2.405769 3.558003 5.053085 5.368359 19 C 5.818583 3.576999 2.339877 4.854368 5.136523 20 C 5.120604 4.059050 1.351814 3.792871 4.072007 21 C 2.869838 4.865783 3.264759 2.400920 3.215261 22 C 1.743930 5.031021 4.689615 2.906352 3.872821 23 C 1.714692 6.046551 7.081929 4.510365 5.436014 24 C 2.542709 6.194129 6.684918 4.941953 5.916083 25 C 3.988665 7.217986 7.738985 6.396524 7.373291 26 C 4.704151 8.079831 9.072655 7.365795 8.328859 27 C 6.078174 9.167134 10.117197 8.696951 9.666608 28 C 6.766013 9.480763 10.009281 9.165598 10.143519 29 C 6.299632 8.767004 8.825116 8.416728 9.385332 30 C 4.984311 7.623809 7.612482 7.033357 8.001305 31 C 8.195233 10.739116 11.266081 10.591397 11.569266 32 H 7.347653 6.935912 5.471343 4.584183 3.633797 33 H 7.411131 7.297203 2.747775 4.925719 4.574705 34 H 3.015031 2.588156 4.467797 2.442108 2.839425 35 H 6.258793 2.673580 4.490600 6.027561 6.391605 36 H 3.736324 5.609886 3.072117 3.326786 4.060369 37 H 2.443676 6.654022 8.115495 5.277309 6.147172 38 H 4.429816 8.074888 9.407469 7.225753 8.156382 39 H 6.773014 9.917285 11.129072 9.489426 10.446373 40 H 7.123145 9.252391 8.967231 9.029779 9.980705 41 H 4.920661 7.219494 6.692174 6.583236 7.523910 42 H 5.275315 6.498661 2.239024 3.354640 3.514059 43 H 4.675604 6.982383 3.809949 2.610008 2.700805 6 7 8 9 10 6 N 0.000000 7 N 2.248730 0.000000 8 N 2.184961 1.354444 0.000000 9 N 8.208059 6.630776 6.150718 0.000000 10 N 15.715370 14.237542 13.666697 7.613959 0.000000 11 C 1.354257 1.318914 2.090585 7.836378 15.440877 12 C 1.322235 2.197442 1.338731 7.207121 14.613179 13 C 3.609979 2.434583 1.454607 4.884486 12.313944 14 C 4.488153 2.891888 2.445230 3.775462 11.371103 15 C 4.982281 3.804600 3.323348 3.614131 10.991869 16 C 5.616582 4.311712 4.249869 4.037394 11.152803 17 C 6.229992 5.281765 5.192376 4.831510 11.395487 18 C 6.511444 5.952784 5.565782 5.102647 11.259967 19 C 5.750705 5.434883 4.785470 5.053825 11.460911 20 C 4.831446 4.332635 3.569991 4.532979 11.488429 21 C 5.803420 4.357125 3.774116 2.409549 9.949011 22 C 7.098357 5.402444 5.046888 1.299619 8.872587 23 C 9.191251 7.244181 7.169350 2.303774 7.765301 24 C 9.317745 7.568201 7.251606 1.377930 6.861124 25 C 10.650907 8.981578 8.578756 2.459201 5.386556 26 C 11.824056 10.039021 9.747226 3.743390 4.826446 27 C 13.060997 11.339907 10.979795 4.879132 3.505537 28 C 13.245114 11.692308 11.182008 5.072408 2.592665 29 C 12.218592 10.808138 10.188621 4.221427 3.508243 30 C 10.890455 9.436415 8.850451 2.837285 4.828954 31 C 14.604910 13.096761 12.549686 6.472104 1.159275 32 H 2.150709 2.099279 3.131675 8.594715 16.206210 33 H 2.149948 3.226039 2.127629 7.353553 14.534251 34 H 5.907142 4.281969 4.499189 4.133559 11.247298 35 H 7.552794 7.035741 6.647378 5.536341 11.010444 36 H 6.057581 4.899710 4.049599 2.562416 9.703997 37 H 10.041784 8.012187 8.054606 3.346906 7.733125 38 H 11.860398 9.951652 9.801410 4.102953 5.626053 39 H 13.966337 12.174574 11.883476 5.843215 3.487884 40 H 12.540259 11.283393 10.558889 4.849647 3.492869 41 H 10.119611 8.813958 8.121350 2.460504 5.645296 42 H 3.932908 3.308953 2.068623 4.949949 12.119019 43 H 4.151579 2.784069 2.083830 5.057030 12.347068 11 12 13 14 15 11 C 0.000000 12 C 2.092333 0.000000 13 C 3.482471 2.537457 0.000000 14 C 4.073433 3.615096 1.515944 0.000000 15 C 4.734308 4.157416 2.691649 1.562826 0.000000 16 C 5.143929 5.079632 3.903223 2.592930 1.481305 17 C 5.894322 5.786048 4.995080 3.824262 2.452486 18 C 6.470790 5.931957 5.310547 4.369957 2.819518 19 C 5.927050 5.010222 4.503122 3.876598 2.430142 20 C 4.965991 3.945530 3.175562 2.671350 1.470684 21 C 5.507010 4.808080 2.592753 1.469012 1.578262 22 C 6.626459 6.182307 3.868379 2.617869 2.687286 23 C 8.502045 8.400556 6.063532 4.790232 4.900676 24 C 8.811283 8.387264 6.018263 4.833604 4.747336 25 C 10.215219 9.660750 7.292647 6.185658 5.984298 26 C 11.293175 10.884145 8.485724 7.337980 7.196836 27 C 12.587399 12.075955 9.683451 8.584538 8.372406 28 C 12.908491 12.182486 9.848066 8.844559 8.523274 29 C 11.986993 11.111624 8.849163 7.923764 7.536019 30 C 10.622420 9.808269 7.524127 6.555899 6.208244 31 C 14.305411 13.518124 11.203647 10.236816 9.879599 32 H 1.080457 3.136718 4.464967 4.893859 5.514168 33 H 3.150449 1.079733 2.876722 4.057959 4.445658 34 H 5.197891 5.486439 4.174655 2.768250 2.219618 35 H 7.534522 6.982338 6.346366 5.370279 3.810119 36 H 5.979856 4.911569 2.747896 2.176260 2.209378 37 H 9.264444 9.316354 7.001881 5.728775 5.877678 38 H 11.215373 11.001663 8.602079 7.401433 7.366511 39 H 13.432513 13.014253 10.604263 9.479934 9.305778 40 H 12.419428 11.387760 9.219964 8.396844 7.935848 41 H 9.955166 8.997263 6.799431 5.925219 5.510141 42 H 4.147048 2.665248 1.085348 2.174162 2.898824 43 H 3.896392 3.176562 1.092339 2.117586 3.551555 16 17 18 19 20 16 C 0.000000 17 C 1.343284 0.000000 18 C 2.413395 1.449250 0.000000 19 C 2.761755 2.370478 1.346317 0.000000 20 C 2.435770 2.724950 2.350863 1.331731 0.000000 21 C 2.639113 3.731906 4.063137 3.639338 2.647108 22 C 3.118757 4.162000 4.682189 4.606861 3.880656 23 C 4.780666 5.644094 6.380964 6.665476 6.156572 24 C 4.870104 5.616263 6.050227 6.213275 5.781928 25 C 6.121949 6.694510 6.940862 7.124137 6.841899 26 C 7.178652 7.728147 8.085440 8.388998 8.137125 27 C 8.385289 8.833338 9.057532 9.357354 9.196211 28 C 8.677717 9.037227 9.038176 9.235346 9.150023 29 C 7.835508 8.179609 8.037564 8.110093 8.027221 30 C 6.530170 6.974248 6.928901 6.977457 6.794664 31 C 10.038367 10.326657 10.244227 10.443911 10.427103 32 H 5.692632 6.378286 7.081322 6.685781 5.822265 33 H 5.535083 6.146124 6.043420 4.949038 3.939552 34 H 1.081311 2.107509 3.397512 3.842737 3.423885 35 H 3.307326 2.187280 1.088143 2.160013 3.327011 36 H 3.478607 4.385388 4.379987 3.702901 2.720847 37 H 5.611786 6.424251 7.249115 7.635969 7.167145 38 H 7.218743 7.832939 8.372840 8.752550 8.446510 39 H 9.236189 9.679401 9.975063 10.339515 10.184927 40 H 8.335079 8.599006 8.279203 8.260102 8.245706 41 H 5.996716 6.426458 6.236231 6.138985 5.944755 42 H 4.301954 5.235025 5.253588 4.240509 2.941954 43 H 4.687051 5.880417 6.288179 5.529003 4.201899 21 22 23 24 25 21 C 0.000000 22 C 1.477169 0.000000 23 C 3.890455 2.425252 0.000000 24 C 3.615665 2.219931 1.365171 0.000000 25 C 4.865063 3.588990 2.538520 1.474689 0.000000 26 C 6.102854 4.727252 3.022381 2.507474 1.399739 27 C 7.283859 5.976015 4.404747 3.776878 2.420077 28 C 7.448228 6.307289 5.209641 4.268468 2.793895 29 C 6.481053 5.514439 4.953426 3.762873 2.420486 30 C 5.122464 4.130355 3.772669 2.484897 1.398701 31 C 8.823689 7.722976 6.619383 5.701849 4.227289 32 H 6.337558 7.345120 9.048211 9.480842 10.915781 33 H 5.019654 6.465348 8.792104 8.615744 9.793723 34 H 2.962605 3.091310 4.338282 4.726581 6.067678 35 H 4.894071 5.324237 6.783883 6.368069 7.077212 36 H 1.084512 2.124448 4.475573 3.905359 4.936728 37 H 4.931706 3.483139 1.079368 2.209235 2.944601 38 H 6.306282 4.852357 2.723263 2.737165 2.160926 39 H 8.228267 6.869116 5.062234 4.649592 3.401821 40 H 6.934662 6.145780 5.894090 4.629417 3.402400 41 H 4.462403 3.729696 4.040327 2.675491 2.144126 42 H 2.759611 4.148872 6.478599 6.205071 7.347329 43 H 3.049924 4.064137 6.030798 6.069513 7.336555 26 27 28 29 30 26 C 0.000000 27 C 1.383387 0.000000 28 C 2.405954 1.398613 0.000000 29 C 2.784572 2.422284 1.397596 0.000000 30 C 2.409518 2.783773 2.405453 1.384342 0.000000 31 C 3.716290 2.452034 1.433394 2.451685 3.716483 32 H 11.927632 13.250967 13.649924 12.785981 11.410524 33 H 11.077754 12.199789 12.184387 11.037473 9.789346 34 H 6.981673 8.260004 8.722840 8.020337 6.696510 35 H 8.160804 9.019171 8.928956 7.956757 6.974101 36 H 6.265245 7.324929 7.301474 6.205522 4.916900 37 H 2.911056 4.246333 5.287659 5.314817 4.315952 38 H 1.083344 2.128098 3.381354 3.867834 3.397865 39 H 2.143891 1.083514 2.156018 3.404172 3.867284 40 H 3.868203 3.404336 2.155028 1.083635 2.145408 41 H 3.387752 3.866144 3.389259 2.142851 1.082412 42 H 8.623289 9.731559 9.741357 8.639412 7.374904 43 H 8.454955 9.658638 9.885306 8.955905 7.645968 31 32 33 34 35 31 C 0.000000 32 H 15.061296 0.000000 33 H 13.471606 4.166148 0.000000 34 H 10.114089 5.611812 6.090063 0.000000 35 H 10.049576 8.115162 7.038970 4.190534 0.000000 36 H 8.615312 6.906835 4.892769 3.971564 5.142610 37 H 6.626572 9.730728 9.763392 5.042710 7.596357 38 H 4.578202 11.771391 11.295255 6.861909 8.502762 39 H 2.674373 14.053453 13.178990 9.030935 9.914214 40 H 2.673985 13.266822 11.213619 8.638747 8.140660 41 H 4.591776 10.794994 8.904280 6.309537 6.328395 42 H 11.043082 5.196865 2.571359 4.785648 6.234828 43 H 11.238508 4.801375 3.535741 4.774427 7.306048 36 37 38 39 40 36 H 0.000000 37 H 5.546458 0.000000 38 H 6.626841 2.243356 0.000000 39 H 8.326771 4.691888 2.449618 0.000000 40 H 6.515481 6.336186 4.951447 4.299582 0.000000 41 H 4.102752 4.790964 4.290771 4.949658 2.473632 42 H 2.495377 7.481347 8.870855 10.705496 8.887976 43 H 3.179453 6.904877 8.515797 10.538684 9.372741 41 42 43 41 H 0.000000 42 H 6.542319 0.000000 43 H 6.998508 1.773455 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3191153 0.0637116 0.0615553 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4749085364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.012500 -0.007852 0.004814 Rot= 1.000000 0.000155 -0.000024 -0.000471 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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 3.77D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2582 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2360 42. Error on total polarization charges = 0.01034 SCF Done: E(RCAM-B3LYP) = -1754.11953890 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000184538 0.000010453 -0.000092829 2 9 0.000583761 0.000295812 0.000170105 3 9 0.000751971 0.000164170 -0.000191025 4 8 0.000217470 0.000510181 0.000406441 5 1 0.000078593 -0.000178362 -0.000679068 6 7 -0.000287805 -0.000223902 0.001188340 7 7 -0.000162078 -0.000049674 -0.000130025 8 7 -0.000274121 0.000202240 0.001164334 9 7 -0.000109598 -0.000361761 -0.000294913 10 7 0.001138941 -0.001477565 -0.003799779 11 6 0.000140249 0.000040881 -0.000548642 12 6 0.000423579 0.000033133 -0.001007114 13 6 0.000145585 -0.000131891 -0.000312633 14 6 -0.000284807 -0.000356616 0.000028549 15 6 -0.000435510 0.000557215 -0.000391036 16 6 0.000452376 -0.000452069 0.000136780 17 6 -0.000897820 0.000275360 -0.000258080 18 6 0.000365834 -0.000954263 0.000088980 19 6 0.000186955 0.000709999 -0.000168662 20 6 -0.000926484 -0.000419465 0.000334555 21 6 0.000276051 -0.000143032 0.000158655 22 6 -0.000118849 0.000116053 0.000322603 23 6 0.000043282 0.000118731 -0.000128859 24 6 0.000031331 0.000121688 0.000144116 25 6 -0.000014986 -0.000126742 0.000017943 26 6 0.000082583 0.000429914 0.000063503 27 6 0.000225295 0.000115926 -0.000415313 28 6 0.000029807 0.000336652 0.000193320 29 6 -0.000112340 -0.000643837 -0.000240064 30 6 0.000027698 0.000073854 0.000064016 31 6 -0.001273694 0.001381060 0.004030408 32 1 -0.000005967 -0.000050855 -0.000114622 33 1 -0.000096436 0.000200682 -0.000061439 34 1 -0.000115177 -0.000025579 0.000088391 35 1 -0.000121977 0.000085831 -0.000048741 36 1 -0.000001798 0.000126808 0.000098824 37 1 -0.000089558 -0.000018495 0.000153468 38 1 -0.000030160 -0.000186462 -0.000121821 39 1 -0.000062089 0.000042089 0.000168560 40 1 -0.000025847 0.000098718 0.000130639 41 1 0.000035715 -0.000067642 -0.000163563 42 1 -0.000103116 0.000077173 -0.000017177 43 1 0.000128607 -0.000256411 0.000032872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030408 RMS 0.000632333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004230540 RMS 0.000325117 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= -5.56D-05 DEPred=-5.16D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 5.0454D-01 1.3806D-01 Trust test= 1.08D+00 RLast= 4.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00494 0.00942 0.01040 0.01100 0.01162 Eigenvalues --- 0.01438 0.01577 0.01631 0.01639 0.01667 Eigenvalues --- 0.01748 0.01803 0.01866 0.01900 0.02035 Eigenvalues --- 0.02099 0.02115 0.02123 0.02172 0.02178 Eigenvalues --- 0.02192 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02277 0.02343 0.02398 0.02492 Eigenvalues --- 0.02516 0.02554 0.02566 0.02592 0.02715 Eigenvalues --- 0.02924 0.03389 0.04587 0.05259 0.05679 Eigenvalues --- 0.06479 0.09164 0.09284 0.11114 0.12594 Eigenvalues --- 0.13012 0.15777 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16119 0.17542 0.17990 0.20313 0.20795 Eigenvalues --- 0.22000 0.22664 0.22970 0.23167 0.23419 Eigenvalues --- 0.23644 0.23991 0.24198 0.24504 0.24579 Eigenvalues --- 0.24859 0.24995 0.24998 0.25000 0.25000 Eigenvalues --- 0.28446 0.29650 0.30275 0.30412 0.31294 Eigenvalues --- 0.33075 0.33245 0.33475 0.34401 0.34929 Eigenvalues --- 0.35000 0.35238 0.35247 0.35353 0.35437 Eigenvalues --- 0.35470 0.35480 0.35615 0.35650 0.35796 Eigenvalues --- 0.35911 0.35982 0.36011 0.39836 0.40346 Eigenvalues --- 0.41374 0.42116 0.42751 0.45996 0.46120 Eigenvalues --- 0.47045 0.47796 0.48010 0.48482 0.48744 Eigenvalues --- 0.49953 0.51006 0.51373 0.52000 0.53966 Eigenvalues --- 0.54847 0.55550 0.57102 0.58577 0.59804 Eigenvalues --- 0.62334 0.64928 1.33993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.28440530D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84218 -0.40991 0.09580 -0.52807 Iteration 1 RMS(Cart)= 0.01871014 RMS(Int)= 0.00007643 Iteration 2 RMS(Cart)= 0.00015069 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29555 -0.00005 -0.00052 -0.00009 -0.00061 3.29494 R2 3.24030 0.00018 -0.00051 0.00090 0.00039 3.24069 R3 2.54267 -0.00067 0.00211 -0.00210 0.00001 2.54268 R4 2.55456 0.00079 -0.00173 0.00234 0.00061 2.55516 R5 1.85296 0.00070 -0.00028 0.00175 0.00147 1.85443 R6 2.60853 -0.00037 -0.00111 -0.00058 -0.00170 2.60683 R7 2.55917 -0.00036 0.00010 -0.00094 -0.00083 2.55834 R8 2.49866 -0.00062 0.00110 -0.00149 -0.00038 2.49828 R9 2.55953 0.00043 -0.00155 0.00186 0.00031 2.55984 R10 2.49239 0.00013 0.00017 0.00017 0.00034 2.49273 R11 2.52983 0.00047 -0.00109 0.00136 0.00027 2.53011 R12 2.74881 -0.00052 0.00114 -0.00212 -0.00099 2.74782 R13 2.45592 -0.00038 0.00058 -0.00094 -0.00036 2.45557 R14 2.60391 -0.00020 -0.00066 -0.00027 -0.00093 2.60298 R15 2.19071 -0.00423 0.00108 -0.00427 -0.00320 2.18751 R16 2.04177 0.00012 -0.00022 0.00053 0.00031 2.04208 R17 2.04040 0.00013 -0.00008 0.00045 0.00037 2.04077 R18 2.86472 -0.00018 -0.00028 -0.00046 -0.00074 2.86398 R19 2.05101 0.00004 0.00003 -0.00011 -0.00008 2.05093 R20 2.06422 0.00026 0.00001 0.00095 0.00097 2.06519 R21 2.95331 0.00000 0.00486 -0.00060 0.00426 2.95758 R22 2.77603 0.00020 -0.00191 0.00073 -0.00119 2.77484 R23 2.79926 -0.00013 -0.00265 0.00043 -0.00224 2.79703 R24 2.77919 -0.00006 -0.00383 0.00173 -0.00209 2.77710 R25 2.98248 0.00023 0.00304 0.00091 0.00396 2.98644 R26 2.53844 0.00024 -0.00004 0.00053 0.00048 2.53892 R27 2.04338 0.00006 -0.00018 0.00029 0.00011 2.04349 R28 2.73869 -0.00035 -0.00275 -0.00053 -0.00329 2.73540 R29 2.54417 0.00013 0.00360 -0.00095 0.00266 2.54683 R30 2.05629 0.00013 0.00003 0.00047 0.00050 2.05679 R31 2.51661 -0.00002 0.00395 -0.00132 0.00264 2.51925 R32 2.79145 0.00006 -0.00021 0.00025 0.00004 2.79148 R33 2.04943 0.00013 -0.00007 0.00048 0.00042 2.04985 R34 2.57980 -0.00005 0.00033 -0.00021 0.00012 2.57992 R35 2.03971 0.00013 -0.00022 0.00053 0.00030 2.04001 R36 2.78676 -0.00008 0.00025 -0.00037 -0.00012 2.78664 R37 2.64512 -0.00023 0.00017 -0.00068 -0.00052 2.64461 R38 2.64316 -0.00016 -0.00057 -0.00023 -0.00080 2.64236 R39 2.61422 -0.00001 0.00044 -0.00020 0.00025 2.61447 R40 2.04722 0.00021 -0.00029 0.00084 0.00054 2.04777 R41 2.64300 -0.00012 -0.00021 -0.00024 -0.00045 2.64254 R42 2.04755 0.00012 -0.00022 0.00049 0.00027 2.04781 R43 2.64107 -0.00011 -0.00006 -0.00027 -0.00033 2.64074 R44 2.70872 0.00020 -0.00016 0.00068 0.00052 2.70924 R45 2.61603 0.00004 0.00057 -0.00010 0.00048 2.61650 R46 2.04777 0.00012 -0.00032 0.00051 0.00020 2.04797 R47 2.04546 0.00009 0.00003 0.00030 0.00033 2.04580 A1 1.55414 -0.00009 -0.00075 0.00011 -0.00064 1.55350 A2 1.86951 0.00005 -0.00056 0.00093 0.00038 1.86988 A3 1.79480 0.00066 -0.00299 0.00427 0.00129 1.79609 A4 1.79562 0.00010 -0.00145 0.00207 0.00062 1.79623 A5 1.90865 -0.00025 0.00067 -0.00104 -0.00037 1.90828 A6 2.09633 -0.00002 0.00195 -0.00102 0.00093 2.09726 A7 2.27807 0.00026 -0.00264 0.00208 -0.00056 2.27750 A8 1.95438 0.00022 -0.00068 0.00111 0.00043 1.95481 A9 1.99897 -0.00032 0.00242 -0.00344 -0.00102 1.99794 A10 2.15915 0.00011 -0.00121 0.00133 0.00013 2.15928 A11 2.12507 0.00021 -0.00121 0.00210 0.00089 2.12596 A12 1.92670 -0.00019 0.00135 -0.00184 -0.00050 1.92620 A13 2.21209 0.00002 -0.00114 0.00052 -0.00062 2.21147 A14 2.14439 0.00017 -0.00020 0.00134 0.00113 2.14552 A15 1.93360 -0.00044 0.00210 -0.00395 -0.00185 1.93175 A16 1.88816 0.00015 -0.00240 0.00182 -0.00059 1.88757 A17 1.90196 0.00010 0.00190 -0.00105 0.00084 1.90280 A18 1.96075 0.00004 -0.00181 0.00091 -0.00090 1.95985 A19 1.87528 0.00014 0.00112 0.00035 0.00147 1.87674 A20 1.90330 0.00001 -0.00079 0.00192 0.00114 1.90444 A21 1.97390 -0.00018 0.00266 -0.00331 -0.00066 1.97324 A22 2.00632 0.00013 0.00117 -0.00181 -0.00064 2.00568 A23 2.00360 0.00022 -0.00046 0.00341 0.00295 2.00655 A24 2.12769 -0.00005 -0.00454 0.00313 -0.00141 2.12629 A25 2.10463 -0.00004 -0.00064 0.00043 -0.00021 2.10442 A26 2.03831 -0.00010 -0.00022 -0.00215 -0.00236 2.03594 A27 2.15381 -0.00010 -0.00104 0.00112 0.00009 2.15391 A28 1.94085 0.00020 0.00200 0.00075 0.00272 1.94357 A29 2.08009 -0.00003 -0.00086 -0.00036 -0.00122 2.07888 A30 2.10243 -0.00012 0.00006 0.00001 0.00007 2.10251 A31 2.10201 -0.00026 -0.00186 -0.00034 -0.00225 2.09976 A32 2.08055 0.00020 0.00117 0.00066 0.00185 2.08241 A33 2.10054 0.00005 0.00069 -0.00034 0.00038 2.10092 A34 2.10820 0.00009 -0.00193 0.00110 -0.00081 2.10739 A35 2.07290 -0.00006 -0.00069 -0.00030 -0.00098 2.07192 A36 2.08640 -0.00003 0.00252 -0.00095 0.00153 2.08793 A37 2.02333 0.00046 0.00561 0.00105 0.00664 2.02997 A38 2.06636 -0.00023 -0.00204 -0.00047 -0.00252 2.06384 A39 2.17686 -0.00021 -0.00269 -0.00013 -0.00285 2.17402 A40 2.14260 -0.00055 -0.00945 0.00033 -0.00912 2.13347 A41 2.05837 -0.00017 -0.00280 0.00126 -0.00155 2.05682 A42 2.11825 -0.00004 -0.00290 -0.00051 -0.00342 2.11483 A43 2.09753 0.00021 0.00642 -0.00065 0.00574 2.10327 A44 2.18841 0.00006 0.00042 0.00058 0.00100 2.18941 A45 2.02638 0.00006 -0.00041 0.00139 0.00097 2.02736 A46 2.14908 0.00010 -0.00196 0.00029 -0.00168 2.14740 A47 1.93340 -0.00002 -0.00232 0.00005 -0.00228 1.93112 A48 1.93961 -0.00009 0.00158 -0.00132 0.00024 1.93985 A49 1.98863 -0.00000 0.00093 -0.00053 0.00039 1.98902 A50 2.19535 0.00016 -0.00060 0.00116 0.00056 2.19591 A51 2.09895 -0.00016 -0.00037 -0.00059 -0.00096 2.09800 A52 1.93360 -0.00002 0.00075 -0.00024 0.00052 1.93411 A53 2.09926 0.00014 -0.00177 0.00157 -0.00021 2.09905 A54 2.25032 -0.00012 0.00102 -0.00133 -0.00031 2.25001 A55 1.99397 -0.00011 -0.00025 -0.00044 -0.00070 1.99328 A56 2.07806 -0.00007 0.00006 -0.00034 -0.00027 2.07779 A57 2.21115 0.00018 0.00019 0.00078 0.00097 2.21212 A58 2.11955 0.00015 0.00009 0.00069 0.00078 2.12033 A59 2.08908 -0.00008 0.00005 -0.00037 -0.00031 2.08877 A60 2.07455 -0.00007 -0.00014 -0.00032 -0.00046 2.07409 A61 2.10858 0.00007 0.00007 0.00027 0.00034 2.10891 A62 2.10214 -0.00012 0.00027 -0.00088 -0.00061 2.10153 A63 2.07247 0.00005 -0.00033 0.00061 0.00027 2.07274 A64 2.08960 0.00015 -0.00023 0.00085 0.00062 2.09023 A65 2.09809 0.00007 -0.00023 0.00079 0.00056 2.09865 A66 2.09549 -0.00022 0.00045 -0.00164 -0.00118 2.09431 A67 2.09539 -0.00033 0.00040 -0.00179 -0.00139 2.09400 A68 2.09352 0.00005 0.00009 0.00030 0.00039 2.09391 A69 2.09427 0.00027 -0.00049 0.00149 0.00101 2.09528 A70 2.08897 0.00025 -0.00048 0.00155 0.00106 2.09003 A71 2.09520 -0.00025 0.00059 -0.00181 -0.00122 2.09399 A72 2.09901 -0.00001 -0.00011 0.00026 0.00016 2.09917 A73 2.10928 -0.00007 0.00039 -0.00056 -0.00017 2.10911 A74 2.07744 -0.00012 0.00044 -0.00114 -0.00070 2.07674 A75 2.09646 0.00020 -0.00083 0.00170 0.00087 2.09733 A76 3.13807 0.00032 -0.00777 0.02444 0.01667 3.15474 A77 3.14153 0.00001 0.00054 0.00039 0.00093 3.14246 D1 0.00929 0.00004 0.00127 -0.00118 0.00010 0.00939 D2 3.12664 0.00003 -0.00079 0.00076 -0.00004 3.12660 D3 -0.00832 -0.00004 -0.00065 0.00047 -0.00017 -0.00849 D4 3.13745 -0.00001 -0.00021 0.00036 0.00015 3.13760 D5 -0.81107 -0.00001 -0.00519 -0.00081 -0.00600 -0.81707 D6 1.74282 -0.00017 -0.00786 -0.00261 -0.01048 1.73234 D7 2.96329 0.00001 -0.00706 -0.00166 -0.00873 2.95456 D8 -0.00875 0.00004 -0.00010 0.00183 0.00173 -0.00702 D9 3.13377 0.00000 -0.00093 0.00103 0.00010 3.13386 D10 0.00797 -0.00002 0.00111 -0.00220 -0.00109 0.00688 D11 -3.13662 0.00009 -0.00264 0.00552 0.00288 -3.13374 D12 -0.00045 0.00003 0.00157 -0.00075 0.00082 0.00037 D13 3.12518 0.00003 0.00069 -0.00013 0.00055 3.12573 D14 0.00582 -0.00005 -0.00090 -0.00071 -0.00161 0.00421 D15 -3.13667 -0.00001 -0.00009 0.00007 -0.00002 -3.13668 D16 -0.00502 -0.00001 -0.00176 0.00197 0.00020 -0.00482 D17 3.13943 -0.00011 0.00181 -0.00540 -0.00359 3.13584 D18 -3.12845 0.00000 -0.00081 0.00131 0.00049 -3.12796 D19 0.01601 -0.00010 0.00276 -0.00606 -0.00330 0.01271 D20 -0.86327 -0.00004 0.00993 -0.00207 0.00786 -0.85541 D21 -3.01963 0.00009 0.01244 -0.00188 0.01056 -3.00906 D22 1.19639 -0.00006 0.01369 -0.00462 0.00907 1.20545 D23 2.25851 -0.00005 0.00888 -0.00134 0.00753 2.26604 D24 0.10215 0.00008 0.01139 -0.00115 0.01023 0.11239 D25 -1.96502 -0.00007 0.01263 -0.00390 0.00874 -1.95628 D26 -0.00753 -0.00002 -0.00152 0.00153 0.00000 -0.00752 D27 -3.12635 -0.00002 0.00042 -0.00031 0.00011 -3.12624 D28 0.00089 -0.00001 0.00101 -0.00116 -0.00015 0.00074 D29 -3.13961 -0.00000 0.00092 -0.00097 -0.00005 -3.13966 D30 1.14197 -0.00003 0.01009 -0.00214 0.00795 1.14992 D31 -1.36588 0.00009 0.01057 0.00190 0.01246 -1.35341 D32 -2.67298 0.00005 0.01225 -0.00016 0.01210 -2.66088 D33 -3.02719 -0.00012 0.00725 -0.00198 0.00527 -3.02192 D34 0.74815 -0.00001 0.00773 0.00205 0.00978 0.75793 D35 -0.55896 -0.00004 0.00942 -0.00001 0.00942 -0.54954 D36 -0.93387 0.00001 0.00593 0.00117 0.00710 -0.92677 D37 2.84147 0.00013 0.00641 0.00521 0.01162 2.85309 D38 1.53437 0.00010 0.00810 0.00315 0.01125 1.54562 D39 -0.03873 0.00020 0.00076 0.00406 0.00480 -0.03392 D40 -2.56787 0.00013 -0.00128 0.00440 0.00313 -2.56475 D41 2.45838 -0.00002 0.00070 -0.00050 0.00020 2.45858 D42 -0.07076 -0.00009 -0.00134 -0.00015 -0.00148 -0.07224 D43 0.09939 -0.00002 -0.00344 0.00325 -0.00019 0.09920 D44 2.66830 0.00001 0.00024 0.00419 0.00443 2.67272 D45 -2.35821 0.00004 -0.00676 0.00366 -0.00309 -2.36130 D46 0.21070 0.00007 -0.00308 0.00460 0.00152 0.21222 D47 -2.88131 0.00007 0.00501 0.00208 0.00710 -2.87420 D48 0.27334 0.00009 0.00535 0.00339 0.00874 0.28208 D49 -0.28043 0.00005 0.00588 0.00206 0.00794 -0.27249 D50 2.87422 0.00006 0.00622 0.00337 0.00958 2.88379 D51 2.28658 0.00008 0.00787 0.00273 0.01060 2.29718 D52 -0.84195 0.00010 0.00821 0.00404 0.01223 -0.82972 D53 0.07525 -0.00004 -0.00805 -0.00416 -0.01222 0.06303 D54 3.07474 -0.00001 -0.00286 -0.00346 -0.00631 3.06842 D55 -2.48345 -0.00001 -0.00938 -0.00294 -0.01231 -2.49576 D56 0.51604 0.00001 -0.00419 -0.00223 -0.00641 0.50963 D57 1.24109 -0.00008 -0.01107 -0.00348 -0.01455 1.22654 D58 -2.04261 -0.00006 -0.00588 -0.00277 -0.00864 -2.05125 D59 -0.20111 -0.00010 -0.00251 -0.00280 -0.00530 -0.20641 D60 -2.55868 -0.00004 0.00023 -0.00098 -0.00075 -2.55943 D61 2.31212 0.00004 0.00026 -0.00184 -0.00158 2.31053 D62 -0.04545 0.00011 0.00300 -0.00003 0.00296 -0.04249 D63 3.13497 0.00004 0.00176 -0.00083 0.00089 3.13585 D64 -0.19830 0.00005 0.00107 -0.00182 -0.00079 -0.19909 D65 -0.01983 0.00002 0.00142 -0.00215 -0.00076 -0.02059 D66 2.93009 0.00003 0.00072 -0.00315 -0.00243 2.92766 D67 -2.83849 0.00006 -0.00820 0.00118 -0.00705 -2.84554 D68 0.48869 -0.00004 -0.01260 -0.00130 -0.01392 0.47477 D69 0.49090 0.00003 -0.00738 0.00200 -0.00542 0.48547 D70 -2.46511 -0.00007 -0.01177 -0.00048 -0.01229 -2.47740 D71 -0.26001 -0.00003 0.00861 -0.00219 0.00640 -0.25360 D72 2.68278 0.00008 0.01349 0.00044 0.01389 2.69666 D73 2.74038 0.00004 0.00304 0.00328 0.00633 2.74670 D74 -0.25415 0.00003 -0.00237 0.00240 0.00003 -0.25412 D75 -0.11372 0.00008 0.01201 0.00181 0.01383 -0.09989 D76 3.00222 0.00008 0.00984 0.00386 0.01370 3.01592 D77 1.22153 0.00005 0.01326 0.00149 0.01475 1.23628 D78 -1.94572 0.00005 0.01109 0.00354 0.01462 -1.93109 D79 -2.70647 0.00001 0.00903 0.00019 0.00922 -2.69725 D80 0.40947 0.00001 0.00685 0.00224 0.00909 0.41856 D81 0.00612 0.00004 -0.00004 0.00026 0.00022 0.00634 D82 -3.13667 0.00003 0.00007 0.00005 0.00011 -3.13655 D83 -3.14011 0.00001 -0.00053 0.00040 -0.00014 -3.14025 D84 0.00029 -0.00000 -0.00043 0.00019 -0.00024 0.00005 D85 -3.10836 -0.00004 -0.00510 -0.00209 -0.00719 -3.11555 D86 0.03319 -0.00003 -0.00517 -0.00182 -0.00699 0.02621 D87 0.03447 -0.00003 -0.00521 -0.00187 -0.00708 0.02739 D88 -3.10716 -0.00002 -0.00528 -0.00160 -0.00688 -3.11403 D89 -3.13946 -0.00000 -0.00020 -0.00017 -0.00038 -3.13984 D90 0.00427 -0.00001 -0.00043 -0.00024 -0.00066 0.00360 D91 0.00217 -0.00001 -0.00014 -0.00044 -0.00058 0.00159 D92 -3.13729 -0.00001 -0.00036 -0.00051 -0.00087 -3.13816 D93 3.14019 0.00000 0.00010 0.00011 0.00021 3.14040 D94 -0.00155 0.00000 0.00017 0.00024 0.00040 -0.00115 D95 -0.00144 0.00001 0.00004 0.00037 0.00041 -0.00103 D96 3.14001 0.00001 0.00010 0.00050 0.00060 3.14061 D97 -0.00133 0.00000 0.00014 0.00020 0.00034 -0.00099 D98 3.14155 0.00000 -0.00001 0.00009 0.00008 -3.14155 D99 3.13817 0.00001 0.00036 0.00026 0.00062 3.13879 D100 -0.00214 0.00000 0.00021 0.00015 0.00036 -0.00178 D101 -0.00028 0.00000 -0.00004 0.00013 0.00008 -0.00020 D102 -3.14124 0.00000 -0.00023 0.00014 -0.00008 -3.14132 D103 3.14003 0.00000 0.00010 0.00023 0.00034 3.14037 D104 -0.00093 0.00000 -0.00008 0.00025 0.00017 -0.00076 D105 0.00100 -0.00000 -0.00005 -0.00020 -0.00025 0.00075 D106 -3.14097 -0.00000 0.00006 -0.00028 -0.00022 -3.14120 D107 -3.14122 -0.00000 0.00013 -0.00021 -0.00008 -3.14130 D108 -0.00001 -0.00000 0.00024 -0.00030 -0.00006 -0.00007 D109 -0.00013 0.00000 0.00006 -0.00006 -0.00000 -0.00013 D110 -3.14157 -0.00000 -0.00001 -0.00019 -0.00019 3.14142 D111 -3.14134 0.00000 -0.00005 0.00003 -0.00003 -3.14137 D112 0.00040 -0.00000 -0.00012 -0.00010 -0.00022 0.00018 Item Value Threshold Converged? Maximum Force 0.004231 0.000002 NO RMS Force 0.000325 0.000001 NO Maximum Displacement 0.093758 0.000006 NO RMS Displacement 0.018703 0.000004 NO Predicted change in Energy=-3.639786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.711924 5.279138 7.308858 2 9 0 -1.136094 7.891408 3.792371 3 9 0 3.821415 9.707952 3.920519 4 8 0 3.136401 5.672691 4.873333 5 1 0 3.374941 5.424347 3.954410 6 7 0 5.347498 7.403712 0.976248 7 7 0 4.493569 6.006442 2.516026 8 7 0 5.005150 7.109232 3.113602 9 7 0 2.014814 7.544974 8.467867 10 7 0 -0.433607 9.388466 15.432802 11 6 0 4.720418 6.232423 1.236383 12 6 0 5.504480 7.928273 2.179563 13 6 0 4.932724 7.257475 4.558297 14 6 0 3.527305 6.983131 5.054713 15 6 0 2.380830 8.038959 4.912221 16 6 0 1.040155 7.519825 4.560296 17 6 0 0.083632 8.354791 4.120993 18 6 0 0.279248 9.785235 4.225181 19 6 0 1.555846 10.216715 4.203104 20 6 0 2.588494 9.391658 4.376733 21 6 0 3.034159 7.612194 6.286471 22 6 0 2.282244 6.926129 7.356996 23 6 0 1.072231 5.485937 8.886484 24 6 0 1.326321 6.743955 9.351996 25 6 0 0.940494 7.293450 10.664898 26 6 0 0.267413 6.515450 11.613677 27 6 0 -0.090007 7.045472 12.840643 28 6 0 0.224478 8.374547 13.140819 29 6 0 0.897606 9.161772 12.202757 30 6 0 1.249672 8.620725 10.977841 31 6 0 -0.143456 8.928306 14.411009 32 1 0 4.422335 5.528953 0.472173 33 1 0 5.962952 8.877213 2.415275 34 1 0 0.834708 6.464205 4.673495 35 1 0 -0.577608 10.404951 4.482833 36 1 0 3.640258 8.417161 6.688112 37 1 0 0.555012 4.673818 9.374672 38 1 0 0.018008 5.482961 11.399146 39 1 0 -0.610986 6.434409 13.568305 40 1 0 1.141652 10.191694 12.435549 41 1 0 1.771130 9.224520 10.246054 42 1 0 5.271609 8.256550 4.813043 43 1 0 5.595634 6.524776 5.025229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.225020 0.000000 3 F 5.961979 5.281396 0.000000 4 O 2.848824 4.934105 4.202431 0.000000 5 H 3.746870 5.144131 4.306943 0.981324 0.000000 6 N 7.604812 7.085574 4.038216 4.803401 4.083909 7 N 5.589074 6.072500 4.015665 2.740473 1.912880 8 N 5.638684 6.227953 2.967438 2.941518 2.490658 9 N 2.563018 5.648761 5.349828 4.205243 5.168975 10 N 9.353521 11.757309 12.277619 11.749652 12.726852 11 C 6.843591 6.601821 4.482421 4.006222 3.138624 12 C 6.907320 6.833720 3.005145 4.236962 3.735594 13 C 4.674715 6.149721 2.765250 2.416105 2.480267 14 C 3.358626 4.915868 2.966066 1.379477 1.914077 15 C 3.715900 3.693858 2.417498 2.484275 2.956663 16 C 3.609231 2.337486 3.596196 2.811431 3.195208 17 C 4.719477 1.345529 3.980233 4.132683 4.409985 18 C 5.645045 2.403560 3.556084 5.049400 5.354809 19 C 5.835215 3.580823 2.339123 4.857521 5.132031 20 C 5.126261 4.057682 1.352134 3.791770 4.066498 21 C 2.869971 4.867186 3.257253 2.401892 3.215792 22 C 1.743607 5.032232 4.681555 2.910201 3.876459 23 C 1.714899 6.050866 7.074194 4.516752 5.443493 24 C 2.543382 6.187856 6.671710 4.947971 5.922174 25 C 3.989431 7.204262 7.721151 6.402428 7.379073 26 C 4.706012 8.064485 9.055809 7.373843 8.337362 27 C 6.080094 9.147739 10.097358 8.704726 9.674660 28 C 6.768000 9.459284 9.986483 9.172275 10.149838 29 C 6.299858 8.745533 8.800138 8.420590 9.388331 30 C 4.984106 7.606232 7.589579 7.036736 8.003885 31 C 8.197525 10.715221 11.241816 10.598290 11.575721 32 H 7.358600 6.892100 5.451260 4.587428 3.637849 33 H 7.413807 7.298264 2.746282 4.929543 4.581377 34 H 3.019773 2.587923 4.473174 2.442175 2.837459 35 H 6.285088 2.665810 4.489254 6.028319 6.380305 36 H 3.735102 5.610283 3.059172 3.328575 4.062075 37 H 2.443859 6.661442 8.109235 5.284257 6.155854 38 H 4.431857 8.061985 9.393951 7.235095 8.166795 39 H 6.775784 9.897852 11.110447 9.498719 10.456330 40 H 7.123299 9.229516 8.939847 9.032581 9.982229 41 H 4.919012 7.202719 6.667066 6.583737 7.523185 42 H 5.269292 6.498750 2.237461 3.352473 3.515106 43 H 4.674374 6.978809 3.807998 2.607096 2.699828 6 7 8 9 10 6 N 0.000000 7 N 2.247771 0.000000 8 N 2.184537 1.354607 0.000000 9 N 8.200677 6.628402 6.148181 0.000000 10 N 15.695616 14.232296 13.657879 7.609438 0.000000 11 C 1.353816 1.319096 2.091368 7.831822 15.429287 12 C 1.322034 2.197404 1.338875 7.201906 14.595937 13 C 3.608947 2.434915 1.454086 4.886879 12.312330 14 C 4.485964 2.886610 2.442916 3.775303 11.365702 15 C 4.969562 3.786362 3.314585 3.608408 10.973825 16 C 5.604649 4.288990 4.240601 4.027370 11.129922 17 C 6.205019 5.247686 5.175673 4.824996 11.370710 18 C 6.474131 5.912781 5.543532 5.102092 11.237275 19 C 5.718585 5.403965 4.768769 5.053420 11.434598 20 C 4.809089 4.307113 3.556008 4.525122 11.461664 21 C 5.795987 4.350238 3.768935 2.408749 9.941625 22 C 7.094915 5.400997 5.045209 1.299431 8.868911 23 C 9.193889 7.249773 7.171408 2.302897 7.768627 24 C 9.314414 7.570064 7.251536 1.377439 6.860538 25 C 10.644425 8.982474 8.577728 2.458530 5.386108 26 C 11.821640 10.044238 9.749359 3.742920 4.830255 27 C 13.055982 11.344006 10.980893 4.878621 3.510978 28 C 13.234978 11.692702 11.180381 5.072472 2.591196 29 C 12.203558 10.803694 10.183200 4.220378 3.500958 30 C 10.876817 9.431842 8.845025 2.835956 4.823851 31 C 14.593415 13.096942 12.547851 6.472455 1.157582 32 H 2.150521 2.100096 3.132747 8.590205 16.195568 33 H 2.149602 3.226540 2.128568 7.348232 14.513212 34 H 5.909111 4.272175 4.499102 4.118005 11.221524 35 H 7.510689 6.995144 6.625990 5.548028 10.997991 36 H 6.047077 4.893466 4.043603 2.563261 9.695845 37 H 10.047576 8.020545 8.058286 3.346170 7.739910 38 H 11.862949 9.960647 9.806456 4.102624 5.632700 39 H 13.964347 12.181646 11.886849 5.843171 3.497751 40 H 12.521085 11.276019 10.551155 4.848715 3.479963 41 H 10.101241 8.804603 8.112041 2.458091 5.638270 42 H 3.931169 3.308265 2.067713 4.946796 12.108261 43 H 4.150705 2.789143 2.084365 5.070979 12.364062 11 12 13 14 15 11 C 0.000000 12 C 2.092904 0.000000 13 C 3.482947 2.536780 0.000000 14 C 4.070224 3.615108 1.515551 0.000000 15 C 4.716888 4.151730 2.692237 1.565082 0.000000 16 C 5.123489 5.075916 3.901401 2.591989 1.480122 17 C 5.858772 5.773791 4.990895 3.822587 2.450084 18 C 6.424903 5.910661 5.306164 4.369186 2.817472 19 C 5.889867 4.992334 4.504061 3.881746 2.434351 20 C 4.938387 3.933450 3.175392 2.672456 1.469580 21 C 5.500057 4.803029 2.591709 1.468380 1.580357 22 C 6.624789 6.180041 3.868792 2.618002 2.687943 23 C 8.508264 8.401941 6.064235 4.790766 4.901542 24 C 8.811625 8.384713 6.020747 4.834064 4.743482 25 C 10.213251 9.655769 7.295873 6.185633 5.976925 26 C 11.295910 10.882346 8.490825 7.339320 7.190071 27 C 12.588093 12.072127 9.688654 8.585426 8.363727 28 C 12.904176 12.174839 9.852670 8.844761 8.513066 29 C 11.977326 11.099965 8.851344 7.921889 7.524133 30 C 10.613485 9.797580 7.525547 6.553836 6.197557 31 C 14.300204 13.509534 11.208711 10.237112 9.868634 32 H 1.080620 3.137348 4.465948 4.890336 5.493805 33 H 3.150967 1.079928 2.877058 4.060364 4.446235 34 H 5.192900 5.492719 4.175678 2.768518 2.219760 35 H 7.484551 6.959223 6.346342 5.374589 3.812433 36 H 5.971698 4.903198 2.747990 2.176509 2.209748 37 H 9.274245 9.319781 7.002651 5.729704 5.879733 38 H 11.223017 11.003710 8.608167 7.403884 7.361810 39 H 13.436554 13.012840 10.610862 9.481972 9.298029 40 H 12.405834 11.372888 9.221332 8.394221 7.922770 41 H 9.941083 8.982563 6.798200 5.920980 5.497915 42 H 4.146493 2.664060 1.085306 2.173154 2.900652 43 H 3.899593 3.174260 1.092851 2.118712 3.555346 16 17 18 19 20 16 C 0.000000 17 C 1.343537 0.000000 18 C 2.413164 1.447512 0.000000 19 C 2.768887 2.375061 1.347725 0.000000 20 C 2.436146 2.723019 2.347443 1.333127 0.000000 21 C 2.638989 3.734482 4.069466 3.648198 2.648057 22 C 3.117177 4.164936 4.689856 4.615479 3.880024 23 C 4.780547 5.649562 6.390659 6.674443 6.155612 24 C 4.862536 5.612705 6.052270 6.214807 5.775521 25 C 6.109610 6.684560 6.936583 7.118912 6.830768 26 C 7.166316 7.717335 8.079697 8.383079 8.126090 27 C 8.370569 8.819114 9.048140 9.347336 9.182414 28 C 8.661481 9.020947 9.026718 9.222194 9.134127 29 C 7.818153 8.162639 8.025757 8.095717 8.009906 30 C 6.514657 6.960369 6.920709 6.966920 6.779484 31 C 10.021043 10.308488 10.230547 10.428276 10.409848 32 H 5.667051 6.334319 7.026107 6.641665 5.790427 33 H 5.538731 6.144005 6.033635 4.940969 3.936868 34 H 1.081368 2.108006 3.396875 3.850018 3.425465 35 H 3.308641 2.184335 1.088409 2.159932 3.325992 36 H 3.477550 4.386751 4.385664 3.709236 2.719986 37 H 5.613675 6.432178 7.260846 7.646600 7.167458 38 H 7.208569 7.824527 8.369204 8.749651 8.437985 39 H 9.222181 9.665509 9.965667 10.329956 10.171872 40 H 8.316778 8.580528 8.265536 8.242895 8.226659 41 H 5.980648 6.412523 6.228244 6.127646 5.928317 42 H 4.302540 5.234853 5.254153 4.245134 2.945834 43 H 4.686008 5.877819 6.287656 5.534093 4.205050 21 22 23 24 25 21 C 0.000000 22 C 1.477189 0.000000 23 C 3.889755 2.424380 0.000000 24 C 3.614968 2.219685 1.365237 0.000000 25 C 4.863708 3.588513 2.539136 1.474624 0.000000 26 C 6.102201 4.727318 3.024105 2.507728 1.399466 27 C 7.282772 5.975969 4.406622 3.777242 2.420185 28 C 7.446984 6.307529 5.211729 4.269434 2.794930 29 C 6.478309 5.513322 4.953779 3.762509 2.420223 30 C 5.119617 4.128967 3.772552 2.484253 1.398279 31 C 8.822557 7.723460 6.621795 5.703091 4.228600 32 H 6.330322 7.343901 9.056802 9.482235 10.914591 33 H 5.016398 6.463354 8.791839 8.612040 9.787219 34 H 2.959249 3.083815 4.331593 4.712569 6.049441 35 H 4.908916 5.342450 6.805204 6.382522 7.085478 36 H 1.084732 2.124802 4.474335 3.905151 4.936221 37 H 4.931249 3.482421 1.079529 2.209276 2.945462 38 H 6.306366 4.852677 2.724861 2.737263 2.160549 39 H 8.227963 6.869711 5.064807 4.650402 3.402178 40 H 6.931563 6.144637 5.894474 4.629180 3.402277 41 H 4.457930 3.726996 4.039046 2.674023 2.143460 42 H 2.755425 4.144637 6.473329 6.201237 7.343726 43 H 3.055219 4.071458 6.037354 6.082432 7.353029 26 27 28 29 30 26 C 0.000000 27 C 1.383517 0.000000 28 C 2.406293 1.398373 0.000000 29 C 2.783376 2.420951 1.397421 0.000000 30 C 2.408589 2.783199 2.406263 1.384595 0.000000 31 C 3.716955 2.452340 1.433669 2.452487 3.717803 32 H 11.931875 13.252928 13.646024 12.776059 11.401486 33 H 11.073738 12.193518 12.174565 11.024223 9.777439 34 H 6.963517 8.239859 8.701572 7.998162 6.675892 35 H 8.166469 9.020911 8.928975 7.957322 6.979079 36 H 6.265284 7.324619 7.301150 6.203861 4.915090 37 H 2.913325 4.248970 5.290416 5.315747 4.316338 38 H 1.083632 2.128620 3.381911 3.866928 3.397066 39 H 2.144464 1.083656 2.155198 3.402805 3.866850 40 H 3.867110 3.402911 2.154214 1.083739 2.145816 41 H 3.386830 3.865743 3.390317 2.143750 1.082589 42 H 8.621022 9.729131 9.738547 8.634767 7.369757 43 H 8.473350 9.678757 9.906248 8.974526 7.662504 31 32 33 34 35 31 C 0.000000 32 H 15.056334 0.000000 33 H 13.460626 4.166532 0.000000 34 H 10.091966 5.603291 6.100906 0.000000 35 H 10.046773 8.053581 7.027638 4.190521 0.000000 36 H 8.615155 6.898644 4.885047 3.967850 5.158000 37 H 6.629722 9.743815 9.764607 5.038331 7.619633 38 H 4.579060 11.781296 11.294832 6.845744 8.509767 39 H 2.673622 14.059262 13.174749 9.011579 9.915247 40 H 2.673966 13.252411 11.197262 8.616140 8.139227 41 H 4.593499 10.780300 8.888931 6.288850 6.334406 42 H 11.040613 5.196557 2.571472 4.787282 6.240032 43 H 11.260860 4.806101 3.532809 4.774285 7.311556 36 37 38 39 40 36 H 0.000000 37 H 5.545176 0.000000 38 H 6.627523 2.245346 0.000000 39 H 8.327151 4.695294 2.450742 0.000000 40 H 6.513450 6.337198 4.950644 4.297915 0.000000 41 H 4.099320 4.790318 4.289793 4.949399 2.474985 42 H 2.490579 7.476010 8.869604 10.704192 8.882788 43 H 3.189011 6.910251 8.533587 10.560040 9.391330 41 42 43 41 H 0.000000 42 H 6.535130 0.000000 43 H 7.012308 1.774558 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198560 0.0637912 0.0616536 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5130882473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.024425 -0.014719 0.011386 Rot= 1.000000 0.000316 0.000037 -0.000738 Ang= 0.09 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=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36060267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2000 1920. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3284 2675. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11956247 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000069542 0.000105325 -0.000018976 2 9 0.000516118 0.000259339 0.000083285 3 9 0.000646073 0.000075271 0.000003280 4 8 0.000073709 -0.000124936 0.000204107 5 1 -0.000037844 0.000195263 -0.000122484 6 7 0.000118364 0.000050417 0.000637524 7 7 0.000036630 -0.000318765 0.000062483 8 7 -0.000089865 0.000102379 0.000400804 9 7 0.000073186 -0.000067351 -0.000278786 10 7 -0.000209595 -0.000500827 0.000030004 11 6 -0.000092399 0.000133252 -0.000063573 12 6 0.000146776 0.000036028 -0.000988780 13 6 0.000225324 -0.000009596 -0.000366329 14 6 -0.000192407 0.000085909 0.000125931 15 6 -0.000078721 0.000077408 -0.000047844 16 6 0.000425500 -0.000102832 0.000116152 17 6 -0.000913046 -0.000139249 -0.000250057 18 6 0.000123457 -0.000076269 0.000102658 19 6 0.000221280 -0.000167474 -0.000235648 20 6 -0.000810772 0.000068476 0.000294876 21 6 -0.000018097 -0.000172837 -0.000126284 22 6 -0.000044283 0.000323386 0.000108030 23 6 -0.000047192 -0.000176489 0.000047919 24 6 -0.000090871 -0.000121206 0.000045345 25 6 -0.000080378 -0.000242170 0.000007701 26 6 -0.000079785 -0.000016904 0.000153396 27 6 0.000098730 -0.000150462 -0.000334058 28 6 -0.000260879 -0.000438903 0.000179613 29 6 0.000055175 -0.000103450 -0.000202795 30 6 0.000051478 0.000424861 0.000251220 31 6 0.000469361 0.001015234 -0.000156596 32 1 0.000009182 -0.000006813 0.000030312 33 1 -0.000064621 -0.000002275 0.000005514 34 1 -0.000032224 0.000036642 0.000087862 35 1 -0.000073276 -0.000015463 0.000044091 36 1 0.000047400 -0.000084679 -0.000011370 37 1 -0.000023850 0.000045957 0.000102638 38 1 -0.000009213 -0.000020500 -0.000026286 39 1 -0.000023119 -0.000023416 0.000018187 40 1 0.000008443 0.000066454 0.000024512 41 1 -0.000020530 -0.000034091 0.000022544 42 1 0.000056511 0.000032706 0.000043819 43 1 -0.000179275 -0.000017351 -0.000003941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015234 RMS 0.000244982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158121 RMS 0.000142222 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= -2.36D-05 DEPred=-3.64D-05 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 5.0454D-01 2.2224D-01 Trust test= 6.47D-01 RLast= 7.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00260 0.01017 0.01041 0.01102 0.01176 Eigenvalues --- 0.01440 0.01582 0.01616 0.01636 0.01658 Eigenvalues --- 0.01751 0.01803 0.01859 0.01974 0.02047 Eigenvalues --- 0.02115 0.02123 0.02136 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02259 0.02340 0.02398 0.02481 0.02499 Eigenvalues --- 0.02537 0.02555 0.02586 0.02673 0.02837 Eigenvalues --- 0.03085 0.04361 0.04815 0.05426 0.05688 Eigenvalues --- 0.06489 0.09150 0.09269 0.10960 0.12473 Eigenvalues --- 0.12897 0.15797 0.15940 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16049 Eigenvalues --- 0.16264 0.17558 0.17954 0.20374 0.20863 Eigenvalues --- 0.22006 0.22709 0.22939 0.23183 0.23482 Eigenvalues --- 0.23717 0.23992 0.24193 0.24501 0.24611 Eigenvalues --- 0.24857 0.24981 0.24997 0.25000 0.25769 Eigenvalues --- 0.29100 0.29984 0.30401 0.30534 0.31286 Eigenvalues --- 0.33034 0.33229 0.33377 0.34493 0.34926 Eigenvalues --- 0.34997 0.35242 0.35253 0.35367 0.35425 Eigenvalues --- 0.35475 0.35479 0.35626 0.35654 0.35799 Eigenvalues --- 0.35915 0.35993 0.36017 0.39471 0.40340 Eigenvalues --- 0.41307 0.42129 0.42743 0.45982 0.46293 Eigenvalues --- 0.47064 0.47672 0.48066 0.48541 0.49014 Eigenvalues --- 0.50071 0.50862 0.51534 0.52116 0.54122 Eigenvalues --- 0.54812 0.55879 0.57699 0.58605 0.59897 Eigenvalues --- 0.62499 0.64941 1.32248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.77986766D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57592 1.17353 -0.29951 -0.18942 -0.26052 Iteration 1 RMS(Cart)= 0.00512025 RMS(Int)= 0.00002490 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29494 0.00002 -0.00017 0.00003 -0.00014 3.29480 R2 3.24069 0.00003 -0.00044 0.00054 0.00010 3.24079 R3 2.54268 -0.00058 0.00141 -0.00166 -0.00024 2.54244 R4 2.55516 0.00060 -0.00141 0.00185 0.00044 2.55561 R5 1.85443 0.00006 -0.00065 0.00098 0.00033 1.85476 R6 2.60683 -0.00009 -0.00018 -0.00031 -0.00048 2.60635 R7 2.55834 -0.00003 0.00032 -0.00052 -0.00020 2.55814 R8 2.49828 -0.00055 0.00080 -0.00112 -0.00032 2.49797 R9 2.55984 0.00014 -0.00122 0.00137 0.00015 2.55998 R10 2.49273 -0.00003 0.00002 0.00004 0.00006 2.49279 R11 2.53011 0.00043 -0.00077 0.00103 0.00026 2.53036 R12 2.74782 -0.00008 0.00104 -0.00131 -0.00027 2.74755 R13 2.45557 -0.00021 0.00050 -0.00067 -0.00017 2.45540 R14 2.60298 0.00022 -0.00026 0.00020 -0.00006 2.60293 R15 2.18751 -0.00012 0.00158 -0.00225 -0.00066 2.18685 R16 2.04208 -0.00002 -0.00025 0.00030 0.00005 2.04212 R17 2.04077 -0.00003 -0.00020 0.00025 0.00006 2.04083 R18 2.86398 0.00023 0.00014 -0.00012 0.00002 2.86400 R19 2.05093 0.00006 0.00000 0.00004 0.00004 2.05097 R20 2.06519 -0.00010 -0.00025 0.00036 0.00011 2.06530 R21 2.95758 -0.00002 0.00250 -0.00155 0.00096 2.95854 R22 2.77484 -0.00005 -0.00089 0.00044 -0.00046 2.77438 R23 2.79703 -0.00012 -0.00097 0.00027 -0.00072 2.79631 R24 2.77710 -0.00013 -0.00156 0.00079 -0.00076 2.77634 R25 2.98644 -0.00014 0.00065 0.00035 0.00100 2.98745 R26 2.53892 0.00028 -0.00021 0.00049 0.00027 2.53919 R27 2.04349 -0.00002 -0.00015 0.00015 0.00000 2.04349 R28 2.73540 -0.00004 -0.00085 -0.00003 -0.00088 2.73452 R29 2.54683 0.00009 0.00149 -0.00071 0.00078 2.54761 R30 2.05679 0.00006 -0.00015 0.00032 0.00017 2.05697 R31 2.51925 -0.00022 0.00177 -0.00116 0.00062 2.51987 R32 2.79148 -0.00003 -0.00019 0.00018 -0.00001 2.79147 R33 2.04985 -0.00004 -0.00016 0.00020 0.00005 2.04989 R34 2.57992 -0.00004 0.00021 -0.00020 0.00001 2.57993 R35 2.04001 0.00002 -0.00025 0.00033 0.00008 2.04010 R36 2.78664 -0.00004 0.00022 -0.00028 -0.00006 2.78658 R37 2.64461 -0.00002 0.00025 -0.00036 -0.00011 2.64449 R38 2.64236 0.00029 -0.00021 0.00024 0.00003 2.64239 R39 2.61447 -0.00021 0.00028 -0.00037 -0.00008 2.61438 R40 2.04777 0.00003 -0.00035 0.00049 0.00013 2.04790 R41 2.64254 0.00017 -0.00005 0.00008 0.00002 2.64257 R42 2.04781 0.00004 -0.00023 0.00031 0.00008 2.04790 R43 2.64074 0.00001 0.00004 -0.00010 -0.00006 2.64068 R44 2.70924 0.00002 -0.00025 0.00037 0.00012 2.70936 R45 2.61650 -0.00027 0.00030 -0.00037 -0.00007 2.61643 R46 2.04797 0.00007 -0.00028 0.00038 0.00010 2.04807 R47 2.04580 -0.00004 -0.00006 0.00009 0.00003 2.04583 A1 1.55350 0.00013 -0.00046 0.00050 0.00004 1.55354 A2 1.86988 -0.00034 -0.00044 -0.00021 -0.00065 1.86923 A3 1.79609 0.00020 -0.00262 0.00306 0.00044 1.79653 A4 1.79623 -0.00011 -0.00135 0.00141 0.00007 1.79630 A5 1.90828 -0.00006 0.00062 -0.00067 -0.00005 1.90823 A6 2.09726 -0.00041 0.00070 -0.00101 -0.00030 2.09696 A7 2.27750 0.00047 -0.00132 0.00168 0.00037 2.27787 A8 1.95481 0.00002 -0.00063 0.00073 0.00010 1.95491 A9 1.99794 0.00003 0.00218 -0.00242 -0.00024 1.99771 A10 2.15928 0.00001 -0.00100 0.00109 0.00009 2.15937 A11 2.12596 -0.00004 -0.00118 0.00133 0.00015 2.12611 A12 1.92620 -0.00006 0.00115 -0.00138 -0.00023 1.92597 A13 2.21147 0.00005 -0.00070 0.00066 -0.00005 2.21142 A14 2.14552 0.00002 -0.00045 0.00072 0.00027 2.14579 A15 1.93175 -0.00008 0.00207 -0.00269 -0.00062 1.93113 A16 1.88757 0.00016 -0.00064 0.00125 0.00062 1.88819 A17 1.90280 -0.00005 0.00006 -0.00029 -0.00024 1.90256 A18 1.95985 0.00005 -0.00038 0.00051 0.00014 1.95999 A19 1.87674 -0.00008 -0.00015 -0.00008 -0.00023 1.87651 A20 1.90444 0.00001 -0.00098 0.00131 0.00033 1.90477 A21 1.97324 -0.00014 0.00141 -0.00174 -0.00034 1.97291 A22 2.00568 0.00004 0.00108 -0.00117 -0.00009 2.00559 A23 2.00655 -0.00006 -0.00160 0.00209 0.00049 2.00704 A24 2.12629 0.00005 -0.00151 0.00072 -0.00079 2.12550 A25 2.10442 0.00022 -0.00017 0.00098 0.00080 2.10522 A26 2.03594 -0.00006 0.00007 -0.00081 -0.00073 2.03521 A27 2.15391 -0.00001 0.00083 -0.00109 -0.00025 2.15365 A28 1.94357 0.00009 0.00034 0.00064 0.00096 1.94453 A29 2.07888 -0.00010 -0.00023 0.00009 -0.00014 2.07874 A30 2.10251 0.00001 -0.00070 0.00053 -0.00017 2.10234 A31 2.09976 -0.00000 -0.00032 -0.00012 -0.00049 2.09927 A32 2.08241 0.00001 0.00010 0.00031 0.00043 2.08284 A33 2.10092 -0.00000 0.00023 -0.00020 0.00006 2.10098 A34 2.10739 0.00017 -0.00113 0.00109 -0.00002 2.10737 A35 2.07192 0.00000 -0.00023 -0.00003 -0.00025 2.07167 A36 2.08793 -0.00017 0.00128 -0.00099 0.00026 2.08819 A37 2.02997 0.00009 0.00162 0.00026 0.00187 2.03184 A38 2.06384 -0.00009 -0.00061 -0.00024 -0.00085 2.06300 A39 2.17402 0.00001 -0.00100 0.00030 -0.00071 2.17331 A40 2.13347 -0.00001 -0.00320 0.00083 -0.00238 2.13109 A41 2.05682 -0.00020 -0.00075 -0.00004 -0.00080 2.05601 A42 2.11483 0.00017 -0.00132 0.00072 -0.00061 2.11423 A43 2.10327 0.00003 0.00250 -0.00079 0.00168 2.10495 A44 2.18941 -0.00006 -0.00003 0.00007 0.00004 2.18945 A45 2.02736 -0.00001 -0.00053 0.00063 0.00010 2.02746 A46 2.14740 -0.00004 -0.00095 0.00041 -0.00054 2.14686 A47 1.93112 -0.00000 -0.00080 0.00043 -0.00038 1.93074 A48 1.93985 0.00006 0.00090 -0.00060 0.00028 1.94013 A49 1.98902 -0.00006 0.00064 -0.00067 -0.00003 1.98899 A50 2.19591 -0.00018 -0.00060 0.00050 -0.00010 2.19581 A51 2.09800 0.00024 -0.00005 0.00017 0.00012 2.09811 A52 1.93411 -0.00016 0.00049 -0.00059 -0.00010 1.93401 A53 2.09905 0.00019 -0.00123 0.00148 0.00025 2.09930 A54 2.25001 -0.00004 0.00075 -0.00090 -0.00015 2.24986 A55 1.99328 0.00007 -0.00003 0.00000 -0.00002 1.99325 A56 2.07779 0.00002 0.00008 -0.00011 -0.00003 2.07776 A57 2.21212 -0.00009 -0.00005 0.00010 0.00005 2.21217 A58 2.12033 -0.00007 -0.00009 0.00013 0.00005 2.12037 A59 2.08877 0.00001 0.00010 -0.00015 -0.00005 2.08872 A60 2.07409 0.00007 -0.00001 0.00001 0.00000 2.07409 A61 2.10891 -0.00008 -0.00003 -0.00001 -0.00003 2.10888 A62 2.10153 0.00002 0.00033 -0.00043 -0.00010 2.10143 A63 2.07274 0.00006 -0.00031 0.00044 0.00014 2.07288 A64 2.09023 0.00003 -0.00031 0.00048 0.00016 2.09039 A65 2.09865 -0.00002 -0.00029 0.00036 0.00007 2.09872 A66 2.09431 -0.00001 0.00060 -0.00084 -0.00023 2.09407 A67 2.09400 0.00003 0.00062 -0.00086 -0.00024 2.09376 A68 2.09391 0.00021 -0.00001 0.00033 0.00032 2.09423 A69 2.09528 -0.00023 -0.00061 0.00053 -0.00008 2.09520 A70 2.09003 -0.00001 -0.00061 0.00079 0.00019 2.09022 A71 2.09399 -0.00001 0.00071 -0.00095 -0.00024 2.09374 A72 2.09917 0.00002 -0.00010 0.00016 0.00006 2.09923 A73 2.10911 -0.00004 0.00034 -0.00042 -0.00008 2.10904 A74 2.07674 0.00001 0.00045 -0.00057 -0.00012 2.07662 A75 2.09733 0.00003 -0.00079 0.00099 0.00020 2.09753 A76 3.15474 -0.00116 -0.01143 -0.00631 -0.01774 3.13701 A77 3.14246 -0.00004 -0.00044 -0.00014 -0.00057 3.14189 D1 0.00939 -0.00000 -0.00098 0.00131 0.00033 0.00971 D2 3.12660 -0.00002 -0.00157 0.00125 -0.00031 3.12628 D3 -0.00849 0.00001 0.00147 -0.00175 -0.00028 -0.00877 D4 3.13760 0.00001 0.00047 -0.00044 0.00003 3.13763 D5 -0.81707 -0.00003 -0.00274 0.00044 -0.00229 -0.81936 D6 1.73234 -0.00008 -0.00185 -0.00250 -0.00435 1.72799 D7 2.95456 -0.00013 -0.00218 -0.00173 -0.00390 2.95066 D8 -0.00702 -0.00007 -0.00115 0.00080 -0.00035 -0.00737 D9 3.13386 0.00001 -0.00035 0.00050 0.00015 3.13401 D10 0.00688 0.00004 0.00078 -0.00056 0.00022 0.00710 D11 -3.13374 0.00004 -0.00244 0.00331 0.00088 -3.13287 D12 0.00037 -0.00004 -0.00046 0.00029 -0.00017 0.00020 D13 3.12573 0.00002 -0.00033 0.00099 0.00066 3.12639 D14 0.00421 0.00006 0.00102 -0.00069 0.00032 0.00454 D15 -3.13668 -0.00001 0.00024 -0.00040 -0.00016 -3.13685 D16 -0.00482 -0.00000 -0.00023 0.00020 -0.00003 -0.00485 D17 3.13584 -0.00000 0.00284 -0.00350 -0.00066 3.13518 D18 -3.12796 -0.00006 -0.00039 -0.00057 -0.00096 -3.12892 D19 0.01271 -0.00006 0.00268 -0.00427 -0.00159 0.01111 D20 -0.85541 0.00002 0.00574 -0.00491 0.00083 -0.85458 D21 -3.00906 -0.00008 0.00530 -0.00466 0.00065 -3.00842 D22 1.20545 -0.00016 0.00680 -0.00677 0.00003 1.20548 D23 2.26604 0.00009 0.00591 -0.00406 0.00185 2.26789 D24 0.11239 -0.00002 0.00548 -0.00381 0.00167 0.11405 D25 -1.95628 -0.00010 0.00698 -0.00593 0.00105 -1.95523 D26 -0.00752 0.00000 0.00021 -0.00049 -0.00028 -0.00780 D27 -3.12624 0.00002 0.00076 -0.00044 0.00033 -3.12591 D28 0.00074 0.00000 0.00097 -0.00092 0.00005 0.00080 D29 -3.13966 -0.00001 0.00033 -0.00035 -0.00002 -3.13968 D30 1.14992 -0.00021 0.00013 -0.00436 -0.00424 1.14568 D31 -1.35341 -0.00015 -0.00191 -0.00039 -0.00230 -1.35571 D32 -2.66088 -0.00023 -0.00099 -0.00170 -0.00269 -2.66357 D33 -3.02192 -0.00004 0.00052 -0.00431 -0.00379 -3.02572 D34 0.75793 0.00002 -0.00152 -0.00033 -0.00186 0.75607 D35 -0.54954 -0.00006 -0.00060 -0.00165 -0.00224 -0.55178 D36 -0.92677 -0.00005 -0.00102 -0.00243 -0.00345 -0.93022 D37 2.85309 0.00001 -0.00306 0.00155 -0.00151 2.85157 D38 1.54562 -0.00007 -0.00214 0.00023 -0.00190 1.54372 D39 -0.03392 -0.00002 -0.00174 0.00239 0.00063 -0.03330 D40 -2.56475 -0.00008 -0.00414 0.00449 0.00036 -2.56439 D41 2.45858 -0.00014 0.00041 -0.00183 -0.00143 2.45715 D42 -0.07224 -0.00020 -0.00199 0.00028 -0.00170 -0.07394 D43 0.09920 -0.00007 -0.00249 0.00214 -0.00035 0.09885 D44 2.67272 -0.00007 -0.00156 0.00217 0.00061 2.67333 D45 -2.36130 -0.00003 -0.00244 0.00080 -0.00164 -2.36294 D46 0.21222 -0.00003 -0.00151 0.00083 -0.00068 0.21154 D47 -2.87420 0.00002 0.00005 0.00298 0.00304 -2.87117 D48 0.28208 0.00003 -0.00024 0.00367 0.00343 0.28551 D49 -0.27249 0.00005 0.00234 0.00059 0.00294 -0.26955 D50 2.88379 0.00005 0.00206 0.00129 0.00334 2.88713 D51 2.29718 0.00006 0.00115 0.00281 0.00397 2.30115 D52 -0.82972 0.00007 0.00087 0.00350 0.00437 -0.82535 D53 0.06303 -0.00010 -0.00211 -0.00325 -0.00536 0.05766 D54 3.06842 -0.00005 0.00086 -0.00409 -0.00322 3.06520 D55 -2.49576 -0.00011 -0.00429 -0.00084 -0.00512 -2.50089 D56 0.50963 -0.00006 -0.00132 -0.00168 -0.00299 0.50665 D57 1.22654 -0.00009 -0.00326 -0.00292 -0.00618 1.22035 D58 -2.05125 -0.00004 -0.00029 -0.00377 -0.00405 -2.05529 D59 -0.20641 0.00003 -0.00086 -0.00053 -0.00138 -0.20779 D60 -2.55943 -0.00002 -0.00018 -0.00055 -0.00073 -2.56016 D61 2.31053 0.00007 -0.00180 0.00191 0.00011 2.31065 D62 -0.04249 0.00002 -0.00111 0.00189 0.00076 -0.04173 D63 3.13585 -0.00002 0.00099 -0.00125 -0.00030 3.13555 D64 -0.19909 0.00001 0.00049 -0.00085 -0.00038 -0.19947 D65 -0.02059 -0.00003 0.00127 -0.00195 -0.00070 -0.02128 D66 2.92766 0.00000 0.00077 -0.00154 -0.00078 2.92688 D67 -2.84554 0.00003 -0.00427 0.00263 -0.00168 -2.84722 D68 0.47477 0.00002 -0.00412 0.00070 -0.00344 0.47134 D69 0.48547 -0.00002 -0.00368 0.00210 -0.00162 0.48386 D70 -2.47740 -0.00003 -0.00352 0.00018 -0.00338 -2.48077 D71 -0.25360 -0.00007 0.00465 -0.00327 0.00136 -0.25225 D72 2.69666 -0.00006 0.00457 -0.00126 0.00325 2.69992 D73 2.74670 0.00010 0.00112 0.00217 0.00329 2.74999 D74 -0.25412 0.00008 -0.00202 0.00311 0.00109 -0.25303 D75 -0.09989 0.00002 0.00302 0.00122 0.00425 -0.09565 D76 3.01592 -0.00000 0.00241 0.00115 0.00357 3.01949 D77 1.23628 0.00001 0.00384 0.00044 0.00428 1.24056 D78 -1.93109 -0.00001 0.00323 0.00037 0.00360 -1.92749 D79 -2.69725 0.00004 0.00251 0.00087 0.00338 -2.69388 D80 0.41856 0.00002 0.00190 0.00080 0.00270 0.42126 D81 0.00634 -0.00001 -0.00170 0.00190 0.00019 0.00653 D82 -3.13655 0.00000 -0.00100 0.00127 0.00027 -3.13628 D83 -3.14025 -0.00001 -0.00059 0.00045 -0.00015 -3.14039 D84 0.00005 0.00000 0.00011 -0.00018 -0.00007 -0.00002 D85 -3.11555 -0.00002 -0.00068 -0.00176 -0.00244 -3.11799 D86 0.02621 -0.00002 -0.00082 -0.00160 -0.00242 0.02379 D87 0.02739 -0.00003 -0.00141 -0.00110 -0.00251 0.02488 D88 -3.11403 -0.00003 -0.00156 -0.00094 -0.00250 -3.11654 D89 -3.13984 -0.00000 -0.00003 -0.00012 -0.00015 -3.13999 D90 0.00360 -0.00001 -0.00006 -0.00022 -0.00028 0.00332 D91 0.00159 -0.00000 0.00011 -0.00028 -0.00017 0.00143 D92 -3.13816 -0.00001 0.00008 -0.00038 -0.00030 -3.13845 D93 3.14040 0.00000 0.00002 0.00010 0.00012 3.14052 D94 -0.00115 0.00000 0.00003 0.00009 0.00012 -0.00103 D95 -0.00103 0.00000 -0.00012 0.00025 0.00013 -0.00090 D96 3.14061 -0.00000 -0.00011 0.00024 0.00013 3.14074 D97 -0.00099 -0.00000 -0.00003 0.00011 0.00008 -0.00091 D98 -3.14155 -0.00000 -0.00002 0.00002 0.00000 -3.14155 D99 3.13879 0.00000 0.00000 0.00020 0.00021 3.13899 D100 -0.00178 0.00000 0.00001 0.00012 0.00013 -0.00165 D101 -0.00020 0.00000 -0.00004 0.00009 0.00005 -0.00015 D102 -3.14132 0.00001 -0.00010 0.00017 0.00006 -3.14126 D103 3.14037 0.00000 -0.00005 0.00018 0.00013 3.14050 D104 -0.00076 0.00001 -0.00011 0.00025 0.00014 -0.00062 D105 0.00075 -0.00000 0.00004 -0.00012 -0.00008 0.00067 D106 -3.14120 -0.00000 0.00010 -0.00015 -0.00006 -3.14125 D107 -3.14130 -0.00001 0.00009 -0.00019 -0.00010 -3.14140 D108 -0.00007 -0.00000 0.00015 -0.00023 -0.00007 -0.00014 D109 -0.00013 -0.00000 0.00005 -0.00005 -0.00001 -0.00014 D110 3.14142 0.00000 0.00003 -0.00004 -0.00001 3.14141 D111 -3.14137 -0.00000 -0.00001 -0.00002 -0.00003 -3.14140 D112 0.00018 0.00000 -0.00003 -0.00001 -0.00004 0.00015 Item Value Threshold Converged? Maximum Force 0.001158 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.030249 0.000006 NO RMS Displacement 0.005120 0.000004 NO Predicted change in Energy=-2.244139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.719856 5.278106 7.311421 2 9 0 -1.133614 7.893364 3.793544 3 9 0 3.825032 9.711595 3.929558 4 8 0 3.137971 5.675173 4.872602 5 1 0 3.372701 5.429684 3.951747 6 7 0 5.341394 7.396196 0.972939 7 7 0 4.489943 6.003727 2.518086 8 7 0 5.002654 7.108301 3.111563 9 7 0 2.016482 7.545553 8.468551 10 7 0 -0.447948 9.372459 15.435484 11 6 0 4.714451 6.225910 1.237335 12 6 0 5.500536 7.924555 2.174123 13 6 0 4.933371 7.259961 4.555913 14 6 0 3.529107 6.985087 5.055328 15 6 0 2.382293 8.041522 4.914489 16 6 0 1.041988 7.521952 4.563390 17 6 0 0.086046 8.356693 4.121961 18 6 0 0.281909 9.786819 4.223531 19 6 0 1.558304 10.220289 4.203583 20 6 0 2.590074 9.394231 4.380179 21 6 0 3.037493 7.613100 6.287943 22 6 0 2.286047 6.926476 7.358428 23 6 0 1.078267 5.484805 8.888347 24 6 0 1.329200 6.743810 9.352920 25 6 0 0.941351 7.293626 10.665057 26 6 0 0.266853 6.515940 11.613000 27 6 0 -0.092249 7.046299 12.839279 28 6 0 0.221781 8.375432 13.139736 29 6 0 0.896191 9.162281 12.202330 30 6 0 1.250038 8.621014 10.978067 31 6 0 -0.147758 8.929762 14.409284 32 1 0 4.415131 5.520197 0.475645 33 1 0 5.959027 8.874498 2.405872 34 1 0 0.835795 6.466744 4.679052 35 1 0 -0.576250 10.406863 4.476396 36 1 0 3.643912 8.417912 6.689479 37 1 0 0.562602 4.671978 9.377099 38 1 0 0.017577 5.483407 11.398184 39 1 0 -0.614360 6.435517 13.566431 40 1 0 1.139845 10.192304 12.435330 41 1 0 1.772508 9.224533 10.246752 42 1 0 5.271800 8.259857 4.808123 43 1 0 5.597651 6.528465 5.022919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.230424 0.000000 3 F 5.960251 5.283241 0.000000 4 O 2.848956 4.932665 4.201677 0.000000 5 H 3.747304 5.138252 4.305794 0.981498 0.000000 6 N 7.601197 7.080163 4.049941 4.798371 4.076299 7 N 5.583544 6.068106 4.022766 2.734872 1.906079 8 N 5.636061 6.223762 2.972044 2.938054 2.486043 9 N 2.562860 5.647988 5.344628 4.205580 5.168922 10 N 9.352193 11.755536 12.278424 11.751732 12.728671 11 C 6.838161 6.596550 4.493232 4.000471 3.130862 12 C 6.905728 6.829015 3.013699 4.233583 3.729881 13 C 4.674105 6.147416 2.762471 2.415638 2.480045 14 C 3.358144 4.915082 2.964587 1.379221 1.913540 15 C 3.717604 3.693247 2.416760 2.484434 2.954570 16 C 3.611929 2.337489 3.597446 2.810578 3.191226 17 C 4.724372 1.345400 3.981557 4.131375 4.404368 18 C 5.650775 2.402866 3.556094 5.048170 5.348972 19 C 5.840371 3.581778 2.339212 4.858088 5.128875 20 C 5.127567 4.057412 1.352368 3.791314 4.063705 21 C 2.869821 4.868132 3.253595 2.401843 3.215196 22 C 1.743532 5.033622 4.677875 2.910475 3.876427 23 C 1.714951 6.053973 7.071072 4.517170 5.444033 24 C 2.543348 6.188182 6.667067 4.948422 5.922457 25 C 3.989394 7.202976 7.715513 6.402895 7.379314 26 C 4.706064 8.062413 9.050311 7.374495 8.337929 27 C 6.080086 9.144796 10.091185 8.705300 9.675100 28 C 6.768080 9.456257 9.979786 9.172844 10.150117 29 C 6.299701 8.742880 8.793100 8.420832 9.388158 30 C 4.983980 7.604514 7.582970 7.036971 8.003715 31 C 8.197696 10.711674 11.234722 10.598899 11.576021 32 H 7.351936 6.886868 5.463108 4.581309 3.630171 33 H 7.414109 7.293409 2.752505 4.927352 4.576631 34 H 3.020562 2.588038 4.475080 2.442143 2.835553 35 H 6.293936 2.663573 4.489288 6.028375 6.375091 36 H 3.734594 5.611270 3.053454 3.328609 4.061803 37 H 2.444106 6.665626 8.106596 5.284829 6.156722 38 H 4.431877 8.060005 9.389071 7.235803 8.167568 39 H 6.775936 9.894659 11.104513 9.499514 10.457079 40 H 7.123215 9.226820 8.932495 9.032819 9.981953 41 H 4.918661 7.201489 6.660106 6.583610 7.522538 42 H 5.270071 6.495615 2.229923 3.352309 3.514234 43 H 4.673108 6.977410 3.803936 2.607821 2.702801 6 7 8 9 10 6 N 0.000000 7 N 2.247536 0.000000 8 N 2.184340 1.354685 0.000000 9 N 8.201313 6.625954 6.148636 0.000000 10 N 15.703098 14.233422 13.664352 7.612435 0.000000 11 C 1.353711 1.319125 2.091508 7.830132 15.431739 12 C 1.321867 2.197542 1.339011 7.204311 14.606320 13 C 3.608703 2.434643 1.453942 4.888614 12.320160 14 C 4.485454 2.885112 2.442283 3.775214 11.369439 15 C 4.970768 3.786495 3.314775 3.607098 10.976019 16 C 5.602860 4.286801 4.238606 4.024981 11.128644 17 C 6.201417 5.244346 5.172274 4.824663 11.371575 18 C 6.471461 5.909981 5.540430 5.104137 11.243322 19 C 5.720518 5.405071 4.768702 5.055106 11.441131 20 C 4.813646 4.309571 3.557443 4.523428 11.465157 21 C 5.796919 4.348737 3.769094 2.408750 9.945911 22 C 7.094382 5.397919 5.044688 1.299344 8.871099 23 C 9.191373 7.244932 7.169922 2.302858 7.765835 24 C 9.313827 7.566569 7.251321 1.377409 6.860441 25 C 10.644625 8.979392 8.578100 2.458458 5.385970 26 C 11.821028 10.040633 9.749520 3.742842 4.825145 27 C 13.055915 11.340655 10.981363 4.878449 3.503972 28 C 13.236324 11.690236 11.181530 5.072438 2.590958 29 C 12.205658 10.801671 10.184494 4.220186 3.507730 30 C 10.878508 9.429657 8.846033 2.835793 4.828706 31 C 14.595135 13.094675 12.549221 6.472425 1.157231 32 H 2.150497 2.100230 3.132942 8.587324 16.195254 33 H 2.149452 3.226782 2.128873 7.352947 14.528183 34 H 5.907586 4.270475 4.497925 4.113168 11.215703 35 H 7.507118 6.992059 6.623250 5.553977 11.008545 36 H 6.050138 4.893319 4.045088 2.564106 9.702942 37 H 10.044308 8.015212 8.056468 3.346141 7.734324 38 H 11.861177 9.956351 9.806088 4.102538 5.625054 39 H 13.963880 12.178106 11.887293 5.843106 3.485209 40 H 12.524282 11.274708 10.552961 4.848621 3.492013 41 H 10.103631 8.802858 8.113149 2.457742 5.645817 42 H 3.931843 3.308427 2.068051 4.950359 12.119992 43 H 4.149814 2.788647 2.084109 5.072634 12.371705 11 12 13 14 15 11 C 0.000000 12 C 2.093060 0.000000 13 C 3.482836 2.536983 0.000000 14 C 4.069209 3.615312 1.515563 0.000000 15 C 4.717719 4.152918 2.692102 1.565590 0.000000 16 C 5.121460 5.074381 3.900200 2.591522 1.479744 17 C 5.855206 5.770401 4.988758 3.821930 2.449528 18 C 6.422217 5.907806 5.303923 4.368740 2.816931 19 C 5.891940 4.993025 4.503194 3.882791 2.435441 20 C 4.942540 3.936676 3.174434 2.672374 1.469177 21 C 5.499557 4.804904 2.592102 1.468137 1.580888 22 C 6.622365 6.181110 3.869578 2.617805 2.688016 23 C 8.503473 8.401765 6.064899 4.790563 4.901921 24 C 8.808567 8.386258 6.022270 4.833953 4.742650 25 C 10.210693 9.658168 7.297877 6.185526 5.975340 26 C 11.292461 10.884303 8.493082 7.339309 7.188361 27 C 12.585011 12.074607 9.691062 8.585328 8.361586 28 C 12.902390 12.178391 9.855221 8.844722 8.510816 29 C 11.976331 11.103913 8.853550 7.921619 7.521783 30 C 10.612282 9.801082 7.527514 6.553567 6.195545 31 C 14.298676 13.513431 11.211380 10.237069 9.866167 32 H 1.080646 3.137494 4.465864 4.889217 5.494802 33 H 3.151106 1.079959 2.877737 4.061281 4.447475 34 H 5.191088 5.491785 4.175463 2.768428 2.219687 35 H 7.480869 6.956266 6.345490 5.375655 3.813101 36 H 5.973006 4.907025 2.748756 2.176377 2.209964 37 H 9.268674 9.319084 7.003222 5.729601 5.880475 38 H 11.218502 11.004788 8.610334 7.403898 7.360308 39 H 13.433047 13.015140 10.613504 9.482047 9.295982 40 H 12.405853 11.377640 9.223595 8.394000 7.920390 41 H 9.940642 8.986405 6.799724 5.920442 5.495850 42 H 4.147060 2.665089 1.085328 2.173276 2.899695 43 H 3.899003 3.173978 1.092908 2.118591 3.555225 16 17 18 19 20 16 C 0.000000 17 C 1.343680 0.000000 18 C 2.413058 1.447045 0.000000 19 C 2.770752 2.376383 1.348139 0.000000 20 C 2.436301 2.722741 2.346549 1.333457 0.000000 21 C 2.639021 3.735699 4.071866 3.651026 2.648051 22 C 3.116811 4.166563 4.693156 4.618643 3.879719 23 C 4.780851 5.652493 6.395469 6.678492 6.155709 24 C 4.860822 5.613355 6.055358 6.217240 5.774313 25 C 6.106767 6.683843 6.938598 7.120157 6.828655 26 C 7.163093 7.716004 8.081035 8.383884 8.123768 27 C 8.366784 8.817060 9.048843 9.347395 9.179543 28 C 8.657648 9.018816 9.027422 9.221964 9.131079 29 C 7.814431 8.160739 8.026744 8.095538 8.006815 30 C 6.511474 6.959233 6.922437 6.967520 6.776849 31 C 10.016938 10.305924 10.230773 10.427485 10.406459 32 H 5.665225 6.331059 7.023833 6.644535 5.795201 33 H 5.537286 6.140439 6.030413 4.940575 3.939271 34 H 1.081368 2.108170 3.396643 3.851907 3.425930 35 H 3.308923 2.183451 1.088499 2.159990 3.325701 36 H 3.477500 4.387973 4.388379 3.711873 2.719676 37 H 5.614620 6.435892 7.266337 7.651173 7.167951 38 H 7.205518 7.823291 8.370476 8.750667 8.435916 39 H 9.218382 9.663306 9.966158 10.329951 10.169052 40 H 8.313110 8.578581 8.266445 8.242424 8.223475 41 H 5.977712 6.411736 6.230348 6.128401 5.925697 42 H 4.300664 5.231849 5.250940 4.242501 2.943058 43 H 4.685323 5.876388 6.285937 5.533281 4.203718 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889769 2.424417 0.000000 24 C 3.614970 2.219666 1.365243 0.000000 25 C 4.863641 3.588426 2.539149 1.474595 0.000000 26 C 6.102167 4.727268 3.024131 2.507682 1.399406 27 C 7.282620 5.975816 4.406613 3.777131 2.420070 28 C 7.446908 6.307471 5.211871 4.269490 2.795017 29 C 6.478048 5.513067 4.953732 3.762398 2.420149 30 C 5.119389 4.128748 3.772564 2.484203 1.398293 31 C 8.822448 7.723414 6.622054 5.703210 4.228751 32 H 6.329372 7.340526 9.050385 9.477669 10.910377 33 H 5.019657 6.466327 8.793993 8.616066 9.792363 34 H 2.958063 3.081175 4.329106 4.707999 6.043768 35 H 4.913853 5.349014 6.813912 6.389772 7.091889 36 H 1.084757 2.125012 4.474447 3.905692 4.936910 37 H 4.931346 3.482536 1.079573 2.209241 2.945390 38 H 6.306350 4.852631 2.724765 2.737166 2.160492 39 H 8.227947 6.869694 5.064909 4.650392 3.402140 40 H 6.931358 6.144456 5.894525 4.629170 3.402293 41 H 4.457473 3.726554 4.038910 2.673845 2.143410 42 H 2.756863 4.146889 6.475713 6.204649 7.347794 43 H 3.054690 4.071823 6.037847 6.083992 7.355293 26 27 28 29 30 26 C 0.000000 27 C 1.383472 0.000000 28 C 2.406379 1.398385 0.000000 29 C 2.783253 2.420764 1.397387 0.000000 30 C 2.408553 2.783087 2.406333 1.384557 0.000000 31 C 3.717208 2.452636 1.433734 2.452456 3.717850 32 H 11.926458 13.247827 13.642425 12.773522 11.398848 33 H 11.078576 12.199026 12.181169 11.031125 9.783729 34 H 6.957424 8.233253 8.695014 7.991825 6.670087 35 H 8.171978 9.025822 8.934037 7.962859 6.985435 36 H 6.266027 7.325317 7.301959 6.204481 4.915676 37 H 2.913232 4.248873 5.290479 5.315640 4.316312 38 H 1.083702 2.128720 3.382087 3.866876 3.397063 39 H 2.144504 1.083700 2.155103 3.402614 3.866783 40 H 3.867039 3.402730 2.154078 1.083791 2.145859 41 H 3.386754 3.865646 3.390440 2.143850 1.082604 42 H 8.625375 9.733716 9.743297 8.639133 7.373819 43 H 8.476246 9.681870 9.909288 8.976896 7.664482 31 32 33 34 35 31 C 0.000000 32 H 15.052953 0.000000 33 H 13.467656 4.166620 0.000000 34 H 10.085199 5.601449 6.100175 0.000000 35 H 10.051253 8.049807 7.024603 4.190403 0.000000 36 H 8.615924 6.899512 4.890553 3.966660 5.163664 37 H 6.629948 9.736393 9.766298 5.036613 7.629075 38 H 4.579456 11.774621 11.298761 6.839822 8.514940 39 H 2.673832 14.053550 13.180141 9.004967 9.919767 40 H 2.673654 13.251043 11.204961 8.609999 8.144670 41 H 4.593581 10.778687 8.895440 6.283479 6.341260 42 H 11.045482 5.197113 2.573105 4.786445 6.238538 43 H 11.264093 4.805482 3.533185 4.774655 7.311478 36 37 38 39 40 36 H 0.000000 37 H 5.545250 0.000000 38 H 6.628238 2.245051 0.000000 39 H 8.327980 4.695296 2.450949 0.000000 40 H 6.514110 6.337190 4.950643 4.297682 0.000000 41 H 4.099632 4.790190 4.289709 4.949345 2.475221 42 H 2.492890 7.478300 8.873807 10.709018 8.887164 43 H 3.188186 6.910655 8.536591 10.563585 9.393593 41 42 43 41 H 0.000000 42 H 6.538679 0.000000 43 H 7.013482 1.774834 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201126 0.0638011 0.0616425 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5768862013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.003373 0.000958 -0.001176 Rot= 1.000000 -0.000064 0.000065 -0.000034 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 36018675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1036 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1167 219. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11957536 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004228 0.000057366 -0.000037425 2 9 0.000422897 0.000199542 0.000062822 3 9 0.000511852 0.000105133 -0.000041325 4 8 -0.000089338 -0.000092385 0.000341456 5 1 0.000068577 0.000040835 -0.000079899 6 7 0.000114451 0.000089777 0.000363157 7 7 0.000090271 -0.000214084 -0.000112091 8 7 -0.000066723 0.000185661 0.000296881 9 7 0.000070095 0.000014329 -0.000214209 10 7 -0.000119830 0.000445232 0.000599965 11 6 -0.000034160 0.000118333 -0.000006041 12 6 0.000042120 -0.000018791 -0.000787750 13 6 0.000317516 -0.000101974 -0.000147650 14 6 -0.000195504 0.000137076 0.000099048 15 6 -0.000134885 -0.000022460 0.000063664 16 6 0.000367126 0.000024616 0.000112444 17 6 -0.000773824 -0.000185286 -0.000250692 18 6 0.000046766 0.000077570 0.000103738 19 6 0.000230532 -0.000282716 -0.000261669 20 6 -0.000692077 0.000139466 0.000279755 21 6 0.000002988 -0.000125444 -0.000212159 22 6 0.000001918 0.000269604 0.000082237 23 6 -0.000007836 -0.000188817 0.000051475 24 6 -0.000101992 -0.000120398 0.000022023 25 6 -0.000055395 -0.000170425 -0.000014830 26 6 -0.000083724 -0.000050039 0.000139202 27 6 -0.000018953 -0.000184957 -0.000087632 28 6 0.000118087 0.000288131 -0.000076157 29 6 0.000070711 -0.000100035 -0.000228197 30 6 0.000069457 0.000408576 0.000187127 31 6 0.000039535 -0.000657570 -0.000565563 32 1 0.000001982 0.000010053 0.000051352 33 1 -0.000045673 -0.000036145 0.000035696 34 1 -0.000013630 0.000040347 0.000079416 35 1 -0.000043832 -0.000032238 0.000066714 36 1 0.000037515 -0.000083184 -0.000027053 37 1 -0.000001383 0.000055992 0.000067567 38 1 -0.000008464 0.000027022 0.000012822 39 1 -0.000009477 -0.000020970 -0.000007428 40 1 0.000014234 0.000039011 -0.000005626 41 1 -0.000025995 -0.000033255 0.000037040 42 1 0.000075549 -0.000063079 0.000017333 43 1 -0.000187257 0.000010579 -0.000009541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787750 RMS 0.000209264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733462 RMS 0.000110971 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= -1.29D-05 DEPred=-2.24D-05 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.0454D-01 8.7180D-02 Trust test= 5.75D-01 RLast= 2.91D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00298 0.01022 0.01060 0.01099 0.01158 Eigenvalues --- 0.01440 0.01590 0.01632 0.01652 0.01674 Eigenvalues --- 0.01751 0.01803 0.01868 0.01989 0.02055 Eigenvalues --- 0.02115 0.02123 0.02142 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02259 0.02336 0.02398 0.02483 0.02517 Eigenvalues --- 0.02528 0.02558 0.02586 0.02745 0.02898 Eigenvalues --- 0.03268 0.04603 0.05364 0.05667 0.06440 Eigenvalues --- 0.08397 0.09137 0.09255 0.10845 0.12378 Eigenvalues --- 0.12878 0.15781 0.15847 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16088 Eigenvalues --- 0.16263 0.17509 0.17941 0.20453 0.20845 Eigenvalues --- 0.22011 0.22512 0.22923 0.23206 0.23362 Eigenvalues --- 0.23763 0.24064 0.24218 0.24516 0.24661 Eigenvalues --- 0.24875 0.24977 0.25000 0.25847 0.25928 Eigenvalues --- 0.29253 0.29913 0.30400 0.30599 0.31351 Eigenvalues --- 0.33132 0.33234 0.33537 0.34533 0.34925 Eigenvalues --- 0.34999 0.35246 0.35260 0.35373 0.35423 Eigenvalues --- 0.35468 0.35476 0.35631 0.35680 0.35806 Eigenvalues --- 0.35924 0.35992 0.36057 0.40070 0.40353 Eigenvalues --- 0.41225 0.42144 0.42740 0.45925 0.46344 Eigenvalues --- 0.46851 0.47074 0.48077 0.48614 0.49058 Eigenvalues --- 0.50082 0.50189 0.51517 0.52066 0.53627 Eigenvalues --- 0.54773 0.55786 0.56568 0.58585 0.59965 Eigenvalues --- 0.62252 0.64832 1.41290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.37959067D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15127 0.03704 0.01780 -0.20544 -0.12568 RFO-DIIS coefs: 0.12502 Iteration 1 RMS(Cart)= 0.00268948 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29480 0.00006 -0.00014 0.00015 0.00000 3.29480 R2 3.24079 -0.00000 0.00028 -0.00019 0.00008 3.24087 R3 2.54244 -0.00047 -0.00044 -0.00023 -0.00067 2.54177 R4 2.55561 0.00050 0.00056 0.00030 0.00086 2.55647 R5 1.85476 0.00008 0.00072 -0.00033 0.00038 1.85515 R6 2.60635 0.00002 -0.00042 0.00014 -0.00027 2.60608 R7 2.55814 -0.00003 -0.00042 0.00017 -0.00024 2.55790 R8 2.49797 -0.00040 -0.00045 -0.00019 -0.00064 2.49733 R9 2.55998 0.00011 0.00034 -0.00010 0.00024 2.56022 R10 2.49279 -0.00003 0.00013 -0.00011 0.00002 2.49281 R11 2.53036 0.00036 0.00040 0.00020 0.00060 2.53097 R12 2.74755 0.00015 -0.00049 0.00061 0.00013 2.74768 R13 2.45540 -0.00013 -0.00026 0.00002 -0.00024 2.45517 R14 2.60293 0.00022 -0.00034 0.00052 0.00019 2.60311 R15 2.18685 0.00073 -0.00158 0.00140 -0.00018 2.18667 R16 2.04212 -0.00004 0.00015 -0.00019 -0.00004 2.04208 R17 2.04083 -0.00004 0.00014 -0.00017 -0.00003 2.04079 R18 2.86400 0.00038 -0.00000 0.00084 0.00084 2.86484 R19 2.05097 -0.00003 -0.00008 0.00004 -0.00004 2.05093 R20 2.06530 -0.00013 0.00042 -0.00054 -0.00012 2.06518 R21 2.95854 0.00008 0.00119 -0.00027 0.00092 2.95946 R22 2.77438 -0.00013 -0.00011 -0.00048 -0.00060 2.77378 R23 2.79631 -0.00012 -0.00026 -0.00032 -0.00059 2.79572 R24 2.77634 -0.00003 0.00021 -0.00062 -0.00042 2.77593 R25 2.98745 -0.00014 0.00078 -0.00045 0.00033 2.98778 R26 2.53919 0.00023 0.00018 0.00024 0.00042 2.53961 R27 2.04349 -0.00003 0.00008 -0.00012 -0.00004 2.04345 R28 2.73452 0.00001 -0.00075 0.00019 -0.00055 2.73396 R29 2.54761 0.00007 0.00026 0.00025 0.00051 2.54812 R30 2.05697 0.00003 0.00018 -0.00002 0.00016 2.05713 R31 2.51987 -0.00023 0.00020 -0.00008 0.00012 2.51999 R32 2.79147 -0.00004 0.00000 -0.00010 -0.00010 2.79137 R33 2.04989 -0.00005 0.00020 -0.00024 -0.00004 2.04985 R34 2.57993 -0.00002 0.00002 -0.00001 0.00001 2.57994 R35 2.04010 -0.00001 0.00015 -0.00012 0.00003 2.04013 R36 2.78658 -0.00001 -0.00008 0.00004 -0.00005 2.78653 R37 2.64449 0.00006 -0.00026 0.00026 -0.00000 2.64449 R38 2.64239 0.00027 -0.00026 0.00060 0.00034 2.64273 R39 2.61438 -0.00019 0.00006 -0.00033 -0.00027 2.61412 R40 2.04790 -0.00003 0.00028 -0.00023 0.00005 2.04795 R41 2.64257 0.00013 -0.00017 0.00033 0.00016 2.64272 R42 2.04790 0.00001 0.00015 -0.00007 0.00008 2.04797 R43 2.64068 0.00007 -0.00015 0.00019 0.00004 2.64072 R44 2.70936 -0.00003 0.00025 -0.00021 0.00004 2.70941 R45 2.61643 -0.00024 0.00012 -0.00044 -0.00031 2.61612 R46 2.04807 0.00004 0.00014 -0.00000 0.00013 2.04820 R47 2.04583 -0.00006 0.00014 -0.00021 -0.00006 2.04576 A1 1.55354 0.00010 -0.00027 0.00044 0.00017 1.55371 A2 1.86923 -0.00014 0.00036 -0.00116 -0.00080 1.86843 A3 1.79653 0.00005 0.00076 -0.00062 0.00014 1.79667 A4 1.79630 -0.00004 0.00038 -0.00036 0.00002 1.79632 A5 1.90823 -0.00016 -0.00038 -0.00003 -0.00040 1.90783 A6 2.09696 -0.00002 0.00007 -0.00017 -0.00010 2.09686 A7 2.27787 0.00018 0.00031 0.00023 0.00054 2.27841 A8 1.95491 -0.00003 0.00024 -0.00025 -0.00001 1.95490 A9 1.99771 0.00008 -0.00056 0.00062 0.00007 1.99777 A10 2.15937 -0.00001 0.00010 -0.00006 0.00004 2.15941 A11 2.12611 -0.00007 0.00046 -0.00057 -0.00011 2.12600 A12 1.92597 0.00007 -0.00020 0.00037 0.00017 1.92614 A13 2.21142 0.00001 -0.00022 0.00020 -0.00002 2.21140 A14 2.14579 -0.00008 0.00042 -0.00056 -0.00014 2.14565 A15 1.93113 0.00028 -0.00050 0.00129 0.00079 1.93191 A16 1.88819 -0.00011 0.00024 -0.00024 -0.00000 1.88818 A17 1.90256 -0.00002 -0.00043 0.00042 -0.00001 1.90254 A18 1.95999 -0.00003 0.00008 -0.00006 0.00002 1.96000 A19 1.87651 -0.00017 0.00014 -0.00099 -0.00085 1.87566 A20 1.90477 0.00004 0.00046 -0.00040 0.00006 1.90483 A21 1.97291 -0.00002 -0.00097 0.00076 -0.00021 1.97270 A22 2.00559 -0.00004 -0.00012 0.00065 0.00054 2.00613 A23 2.00704 -0.00014 0.00056 -0.00162 -0.00105 2.00599 A24 2.12550 0.00009 0.00114 -0.00105 0.00009 2.12559 A25 2.10522 0.00013 -0.00010 0.00078 0.00068 2.10590 A26 2.03521 -0.00004 -0.00119 0.00039 -0.00080 2.03441 A27 2.15365 0.00005 0.00129 -0.00123 0.00006 2.15371 A28 1.94453 0.00001 0.00057 0.00026 0.00083 1.94536 A29 2.07874 -0.00008 -0.00036 0.00027 -0.00009 2.07865 A30 2.10234 0.00008 -0.00045 0.00017 -0.00028 2.10206 A31 2.09927 0.00009 -0.00033 0.00047 0.00014 2.09941 A32 2.08284 -0.00005 0.00040 -0.00038 0.00002 2.08286 A33 2.10098 -0.00004 -0.00008 -0.00009 -0.00017 2.10081 A34 2.10737 0.00014 -0.00001 0.00031 0.00030 2.10768 A35 2.07167 0.00003 -0.00030 0.00020 -0.00011 2.07156 A36 2.08819 -0.00017 0.00016 -0.00035 -0.00020 2.08799 A37 2.03184 0.00000 0.00143 -0.00024 0.00119 2.03303 A38 2.06300 -0.00005 -0.00061 -0.00018 -0.00079 2.06221 A39 2.17331 0.00005 -0.00065 0.00031 -0.00035 2.17296 A40 2.13109 0.00009 -0.00145 0.00039 -0.00106 2.13003 A41 2.05601 -0.00008 0.00036 -0.00106 -0.00071 2.05530 A42 2.11423 0.00008 -0.00108 0.00075 -0.00033 2.11389 A43 2.10495 0.00000 0.00097 0.00024 0.00120 2.10615 A44 2.18945 -0.00010 0.00023 -0.00071 -0.00048 2.18896 A45 2.02746 -0.00000 0.00052 -0.00061 -0.00010 2.02736 A46 2.14686 -0.00010 -0.00035 -0.00018 -0.00053 2.14633 A47 1.93074 0.00002 -0.00043 0.00055 0.00012 1.93086 A48 1.94013 0.00008 -0.00025 0.00072 0.00047 1.94061 A49 1.98899 -0.00003 0.00014 -0.00019 -0.00004 1.98895 A50 2.19581 -0.00021 0.00024 -0.00082 -0.00057 2.19524 A51 2.09811 0.00023 -0.00037 0.00097 0.00060 2.09872 A52 1.93401 -0.00011 0.00021 -0.00046 -0.00026 1.93376 A53 2.09930 0.00014 0.00017 0.00042 0.00059 2.09989 A54 2.24986 -0.00003 -0.00037 0.00004 -0.00033 2.24953 A55 1.99325 0.00007 -0.00029 0.00045 0.00016 1.99341 A56 2.07776 0.00003 -0.00017 0.00019 0.00001 2.07778 A57 2.21217 -0.00010 0.00047 -0.00064 -0.00017 2.21200 A58 2.12037 -0.00009 0.00038 -0.00053 -0.00015 2.12022 A59 2.08872 0.00003 -0.00017 0.00018 0.00000 2.08872 A60 2.07409 0.00006 -0.00021 0.00036 0.00015 2.07424 A61 2.10888 -0.00003 0.00014 -0.00022 -0.00008 2.10880 A62 2.10143 0.00003 -0.00033 0.00033 0.00000 2.10143 A63 2.07288 0.00000 0.00019 -0.00011 0.00008 2.07296 A64 2.09039 -0.00003 0.00033 -0.00031 0.00003 2.09042 A65 2.09872 -0.00000 0.00029 -0.00025 0.00004 2.09876 A66 2.09407 0.00004 -0.00063 0.00056 -0.00007 2.09401 A67 2.09376 0.00008 -0.00070 0.00069 -0.00001 2.09374 A68 2.09423 -0.00014 0.00029 -0.00041 -0.00012 2.09411 A69 2.09520 0.00006 0.00041 -0.00027 0.00013 2.09533 A70 2.09022 -0.00002 0.00055 -0.00044 0.00011 2.09033 A71 2.09374 0.00002 -0.00066 0.00054 -0.00012 2.09362 A72 2.09923 -0.00001 0.00011 -0.00010 0.00001 2.09924 A73 2.10904 -0.00006 -0.00011 -0.00008 -0.00019 2.10884 A74 2.07662 0.00003 -0.00042 0.00037 -0.00005 2.07657 A75 2.09753 0.00003 0.00053 -0.00029 0.00024 2.09778 A76 3.13701 0.00041 -0.00089 0.00495 0.00406 3.14107 A77 3.14189 -0.00001 -0.00005 -0.00054 -0.00059 3.14130 D1 0.00971 -0.00003 -0.00175 0.00077 -0.00098 0.00874 D2 3.12628 -0.00003 -0.00084 -0.00077 -0.00161 3.12468 D3 -0.00877 0.00003 0.00166 -0.00052 0.00114 -0.00763 D4 3.13763 0.00001 0.00066 -0.00008 0.00059 3.13821 D5 -0.81936 -0.00001 -0.00205 0.00037 -0.00168 -0.82105 D6 1.72799 0.00008 -0.00156 0.00051 -0.00105 1.72695 D7 2.95066 -0.00003 -0.00133 0.00016 -0.00117 2.94949 D8 -0.00737 -0.00005 0.00001 -0.00143 -0.00143 -0.00879 D9 3.13401 0.00000 0.00042 -0.00021 0.00020 3.13422 D10 0.00710 0.00003 -0.00068 0.00127 0.00059 0.00769 D11 -3.13287 0.00001 0.00186 -0.00101 0.00084 -3.13202 D12 0.00020 -0.00003 -0.00104 -0.00012 -0.00116 -0.00096 D13 3.12639 0.00002 -0.00038 0.00140 0.00102 3.12740 D14 0.00454 0.00005 0.00064 0.00098 0.00162 0.00616 D15 -3.13685 -0.00000 0.00024 -0.00021 0.00003 -3.13682 D16 -0.00485 0.00000 0.00113 -0.00077 0.00036 -0.00450 D17 3.13518 0.00001 -0.00129 0.00141 0.00012 3.13530 D18 -3.12892 -0.00005 0.00038 -0.00250 -0.00211 -3.13103 D19 0.01111 -0.00004 -0.00203 -0.00032 -0.00235 0.00876 D20 -0.85458 -0.00003 0.00145 -0.00466 -0.00321 -0.85779 D21 -3.00842 -0.00010 0.00151 -0.00525 -0.00374 -3.01216 D22 1.20548 -0.00008 0.00106 -0.00486 -0.00380 1.20168 D23 2.26789 0.00002 0.00226 -0.00278 -0.00052 2.26737 D24 0.11405 -0.00005 0.00232 -0.00337 -0.00105 0.11300 D25 -1.95523 -0.00003 0.00187 -0.00298 -0.00111 -1.95634 D26 -0.00780 0.00002 0.00132 -0.00079 0.00053 -0.00727 D27 -3.12591 0.00003 0.00045 0.00068 0.00114 -3.12477 D28 0.00080 0.00001 0.00001 0.00037 0.00039 0.00118 D29 -3.13968 -0.00001 -0.00045 0.00013 -0.00032 -3.14000 D30 1.14568 0.00006 0.00206 0.00030 0.00236 1.14804 D31 -1.35571 0.00001 0.00208 -0.00057 0.00151 -1.35420 D32 -2.66357 -0.00003 0.00153 -0.00044 0.00109 -2.66248 D33 -3.02572 0.00010 0.00207 0.00085 0.00292 -3.02280 D34 0.75607 0.00005 0.00209 -0.00002 0.00207 0.75815 D35 -0.55178 0.00001 0.00154 0.00011 0.00166 -0.55013 D36 -0.93022 0.00003 0.00278 -0.00034 0.00244 -0.92778 D37 2.85157 -0.00002 0.00280 -0.00121 0.00159 2.85317 D38 1.54372 -0.00006 0.00226 -0.00108 0.00118 1.54489 D39 -0.03330 -0.00007 0.00065 -0.00228 -0.00163 -0.03493 D40 -2.56439 -0.00011 -0.00070 -0.00134 -0.00204 -2.56643 D41 2.45715 -0.00002 0.00036 -0.00138 -0.00102 2.45613 D42 -0.07394 -0.00005 -0.00099 -0.00044 -0.00143 -0.07537 D43 0.09885 -0.00004 0.00001 -0.00137 -0.00136 0.09749 D44 2.67333 -0.00006 0.00097 -0.00239 -0.00142 2.67191 D45 -2.36294 0.00000 0.00110 -0.00149 -0.00039 -2.36333 D46 0.21154 -0.00002 0.00206 -0.00250 -0.00045 0.21110 D47 -2.87117 -0.00001 0.00105 0.00230 0.00335 -2.86781 D48 0.28551 -0.00000 0.00166 0.00209 0.00375 0.28926 D49 -0.26955 0.00004 0.00259 0.00095 0.00353 -0.26602 D50 2.88713 0.00004 0.00320 0.00073 0.00393 2.89106 D51 2.30115 0.00008 0.00207 0.00214 0.00421 2.30536 D52 -0.82535 0.00008 0.00267 0.00193 0.00460 -0.82075 D53 0.05766 -0.00006 -0.00331 -0.00256 -0.00586 0.05180 D54 3.06520 -0.00005 -0.00143 -0.00313 -0.00456 3.06064 D55 -2.50089 -0.00008 -0.00403 -0.00173 -0.00577 -2.50666 D56 0.50665 -0.00007 -0.00216 -0.00230 -0.00447 0.50218 D57 1.22035 -0.00006 -0.00354 -0.00298 -0.00653 1.21383 D58 -2.05529 -0.00005 -0.00167 -0.00356 -0.00523 -2.06052 D59 -0.20779 0.00003 -0.00200 0.00110 -0.00090 -0.20869 D60 -2.56016 -0.00002 -0.00062 -0.00062 -0.00124 -2.56140 D61 2.31065 0.00005 -0.00224 0.00244 0.00020 2.31085 D62 -0.04173 -0.00000 -0.00086 0.00072 -0.00013 -0.04186 D63 3.13555 -0.00002 0.00017 -0.00091 -0.00074 3.13482 D64 -0.19947 -0.00000 -0.00079 0.00003 -0.00076 -0.20023 D65 -0.02128 -0.00002 -0.00044 -0.00069 -0.00114 -0.02242 D66 2.92688 -0.00001 -0.00140 0.00024 -0.00116 2.92572 D67 -2.84722 0.00002 -0.00194 0.00087 -0.00107 -2.84828 D68 0.47134 0.00002 -0.00284 0.00152 -0.00133 0.47001 D69 0.48386 -0.00000 -0.00104 -0.00006 -0.00109 0.48276 D70 -2.48077 -0.00001 -0.00194 0.00058 -0.00135 -2.48213 D71 -0.25225 -0.00008 0.00140 -0.00145 -0.00005 -0.25230 D72 2.69992 -0.00009 0.00239 -0.00220 0.00019 2.70011 D73 2.74999 0.00008 0.00236 0.00188 0.00424 2.75423 D74 -0.25303 0.00008 0.00030 0.00262 0.00292 -0.25011 D75 -0.09565 -0.00001 0.00243 0.00023 0.00266 -0.09299 D76 3.01949 -0.00002 0.00341 -0.00142 0.00198 3.02147 D77 1.24056 0.00000 0.00277 -0.00012 0.00266 1.24322 D78 -1.92749 -0.00001 0.00375 -0.00176 0.00198 -1.92551 D79 -2.69388 0.00003 0.00131 0.00154 0.00285 -2.69103 D80 0.42126 0.00002 0.00229 -0.00011 0.00218 0.42343 D81 0.00653 -0.00003 -0.00133 0.00021 -0.00112 0.00541 D82 -3.13628 -0.00001 -0.00082 0.00048 -0.00034 -3.13663 D83 -3.14039 -0.00001 -0.00021 -0.00029 -0.00050 -3.14089 D84 -0.00002 0.00001 0.00029 -0.00002 0.00027 0.00025 D85 -3.11799 -0.00001 -0.00137 -0.00079 -0.00216 -3.12015 D86 0.02379 -0.00001 -0.00132 -0.00095 -0.00227 0.02152 D87 0.02488 -0.00003 -0.00189 -0.00107 -0.00296 0.02191 D88 -3.11654 -0.00003 -0.00185 -0.00123 -0.00308 -3.11961 D89 -3.13999 -0.00000 -0.00014 -0.00008 -0.00021 -3.14020 D90 0.00332 -0.00001 -0.00017 -0.00021 -0.00038 0.00294 D91 0.00143 -0.00000 -0.00018 0.00007 -0.00010 0.00132 D92 -3.13845 -0.00000 -0.00022 -0.00005 -0.00027 -3.13872 D93 3.14052 0.00000 0.00009 0.00012 0.00021 3.14073 D94 -0.00103 0.00000 0.00018 -0.00002 0.00016 -0.00086 D95 -0.00090 0.00000 0.00014 -0.00003 0.00010 -0.00080 D96 3.14074 -0.00000 0.00022 -0.00017 0.00005 3.14080 D97 -0.00091 -0.00000 0.00009 -0.00005 0.00003 -0.00088 D98 -3.14155 -0.00000 0.00004 -0.00009 -0.00005 3.14158 D99 3.13899 0.00000 0.00012 0.00007 0.00020 3.13919 D100 -0.00165 0.00000 0.00008 0.00003 0.00011 -0.00154 D101 -0.00015 0.00000 0.00005 -0.00001 0.00004 -0.00011 D102 -3.14126 0.00000 0.00004 0.00005 0.00009 -3.14117 D103 3.14050 0.00000 0.00009 0.00003 0.00012 3.14062 D104 -0.00062 0.00000 0.00008 0.00009 0.00017 -0.00044 D105 0.00067 0.00000 -0.00009 0.00005 -0.00004 0.00063 D106 -3.14125 0.00000 -0.00011 0.00007 -0.00004 -3.14129 D107 -3.14140 -0.00000 -0.00008 -0.00001 -0.00009 -3.14149 D108 -0.00014 -0.00000 -0.00009 0.00001 -0.00009 -0.00023 D109 -0.00014 -0.00000 -0.00000 -0.00003 -0.00003 -0.00017 D110 3.14141 0.00000 -0.00009 0.00011 0.00002 3.14143 D111 -3.14140 -0.00000 0.00001 -0.00005 -0.00003 -3.14143 D112 0.00015 0.00000 -0.00007 0.00009 0.00002 0.00016 Item Value Threshold Converged? Maximum Force 0.000733 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.017400 0.000006 NO RMS Displacement 0.002689 0.000004 NO Predicted change in Energy=-6.709277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723280 5.278469 7.312690 2 9 0 -1.132649 7.893636 3.791894 3 9 0 3.827776 9.713828 3.937228 4 8 0 3.136917 5.675650 4.875895 5 1 0 3.369582 5.429763 3.954405 6 7 0 5.340411 7.395574 0.971363 7 7 0 4.489800 6.002787 2.516610 8 7 0 5.000999 7.108228 3.110069 9 7 0 2.016060 7.546714 8.468943 10 7 0 -0.448922 9.374287 15.434617 11 6 0 4.713636 6.225356 1.235796 12 6 0 5.498661 7.924478 2.172053 13 6 0 4.932902 7.258999 4.554635 14 6 0 3.528605 6.985595 5.056108 15 6 0 2.382005 8.043041 4.915694 16 6 0 1.041913 7.523247 4.565426 17 6 0 0.086539 8.357097 4.120422 18 6 0 0.282852 9.787126 4.218253 19 6 0 1.559250 10.221496 4.200057 20 6 0 2.590312 9.395533 4.381647 21 6 0 3.038349 7.614096 6.288639 22 6 0 2.286960 6.927714 7.359250 23 6 0 1.082150 5.484041 8.889999 24 6 0 1.330210 6.743956 9.353657 25 6 0 0.941463 7.293445 10.665638 26 6 0 0.266156 6.515420 11.612723 27 6 0 -0.093568 7.045266 12.838882 28 6 0 0.220572 8.374270 13.140176 29 6 0 0.895722 9.161424 12.203526 30 6 0 1.250256 8.620831 10.979351 31 6 0 -0.149648 8.927912 14.409851 32 1 0 4.415149 5.519161 0.474259 33 1 0 5.956136 8.874966 2.403485 34 1 0 0.834842 6.468649 4.684803 35 1 0 -0.576180 10.407702 4.467189 36 1 0 3.645791 8.418367 6.689653 37 1 0 0.568406 4.670542 9.379696 38 1 0 0.016651 5.483074 11.397139 39 1 0 -0.616367 6.434314 13.565458 40 1 0 1.139380 10.191350 12.437268 41 1 0 1.773295 9.224442 10.248569 42 1 0 5.273202 8.258116 4.807321 43 1 0 5.596144 6.526033 5.020664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.233683 0.000000 3 F 5.957773 5.285833 0.000000 4 O 2.845012 4.931907 4.203006 0.000000 5 H 3.743165 5.134896 4.308532 0.981701 0.000000 6 N 7.601198 7.078415 4.056935 4.801968 4.080088 7 N 5.583964 6.067420 4.028430 2.739258 1.910628 8 N 5.635023 6.221205 2.974861 2.940276 2.488306 9 N 2.562728 5.648850 5.339958 4.203236 5.166678 10 N 9.351998 11.756394 12.271731 11.748394 12.725388 11 C 6.838674 6.595137 4.500213 4.004814 3.135328 12 C 6.905144 6.826353 3.018190 4.236251 3.732741 13 C 4.672370 6.146173 2.762007 2.415733 2.479990 14 C 3.356433 4.914271 2.963891 1.379077 1.913021 15 C 3.717845 3.692971 2.416439 2.485159 2.954421 16 C 3.612582 2.337575 3.599210 2.810524 3.189681 17 C 4.727309 1.345045 3.983859 4.131066 4.401729 18 C 5.654941 2.402234 3.556801 5.048011 5.346413 19 C 5.843707 3.582157 2.339448 4.859064 5.128192 20 C 5.127668 4.057578 1.352825 3.792175 4.064127 21 C 2.869362 4.869199 3.249801 2.400653 3.213981 22 C 1.743534 5.035153 4.674055 2.908117 3.874132 23 C 1.714995 6.058231 7.068203 4.513514 5.440164 24 C 2.543168 6.190367 6.663009 4.945283 5.919296 25 C 3.989188 7.204896 7.711067 6.399875 7.376294 26 C 4.705692 8.063591 9.045893 7.370979 8.334251 27 C 6.079581 9.145896 10.086507 8.701784 9.671463 28 C 6.767696 9.457938 9.974999 9.169840 10.147156 29 C 6.299402 8.745121 8.788275 8.418299 9.385802 30 C 4.983928 7.607009 7.578242 7.034612 8.001520 31 C 8.197316 10.713405 11.230023 10.595992 11.573175 32 H 7.353111 6.886428 5.471050 4.586150 3.634917 33 H 7.412973 7.289826 2.754265 4.929142 4.578760 34 H 3.018550 2.588222 4.477467 2.442317 2.835079 35 H 6.300272 2.661993 4.489671 6.028801 6.372743 36 H 3.734058 5.613006 3.047488 3.327336 4.060742 37 H 2.444549 6.671240 8.104238 5.281260 6.152787 38 H 4.431383 8.060487 9.384787 7.231857 8.163288 39 H 6.775472 9.895389 11.099930 9.495853 10.453194 40 H 7.123105 9.229523 8.927832 9.030839 9.980254 41 H 4.918596 7.204458 6.655330 6.581718 7.520919 42 H 5.268503 6.496065 2.228321 3.352245 3.514372 43 H 4.669998 6.975447 3.803025 2.606129 2.701165 6 7 8 9 10 6 N 0.000000 7 N 2.247484 0.000000 8 N 2.184453 1.354812 0.000000 9 N 8.202918 6.628225 6.149770 0.000000 10 N 15.704057 14.234917 13.664960 7.611620 0.000000 11 C 1.353581 1.319138 2.091636 7.832070 15.432896 12 C 1.321529 2.197593 1.339330 7.205695 14.607234 13 C 3.608955 2.434739 1.454008 4.890047 12.321220 14 C 4.487300 2.887707 2.443368 3.774930 11.368378 15 C 4.972839 3.789596 3.315613 3.606361 10.974247 16 C 5.604523 4.289216 4.238475 4.023302 11.126016 17 C 6.200345 5.244397 5.170339 4.825910 11.372440 18 C 6.468441 5.908910 5.537642 5.108016 11.247788 19 C 5.719046 5.405518 4.767196 5.058312 11.444031 20 C 4.815903 4.312440 3.558102 4.522598 11.463225 21 C 5.798334 4.351003 3.769776 2.409012 9.945262 22 C 7.095602 5.399922 5.045209 1.299218 8.870305 23 C 9.191928 7.245775 7.169585 2.303062 7.765965 24 C 9.314997 7.568193 7.251881 1.377508 6.860176 25 C 10.646132 8.981266 8.579088 2.458530 5.385744 26 C 11.822067 10.041973 9.750143 3.742870 4.826109 27 C 13.057138 11.342104 10.982185 4.878355 3.505489 28 C 13.238226 11.692322 11.182951 5.072380 2.590890 29 C 12.207989 10.804199 10.186259 4.220137 3.506183 30 C 10.880738 9.432221 8.847692 2.835901 4.827452 31 C 14.597321 13.096947 12.550916 6.472433 1.157134 32 H 2.150383 2.100159 3.133026 8.589621 16.196712 33 H 2.149114 3.226818 2.129064 7.353791 14.528747 34 H 5.911766 4.275138 4.499524 4.108189 11.209339 35 H 7.503317 6.990864 6.620667 5.560486 11.016743 36 H 6.051172 4.895065 4.045550 2.565478 9.703342 37 H 10.044794 8.015869 8.055955 3.346272 7.734484 38 H 11.861571 9.957055 9.806139 4.102508 5.626680 39 H 13.964901 12.179335 11.887982 5.843079 3.487870 40 H 12.527250 11.277802 10.555301 4.848739 3.489182 41 H 10.106218 8.805774 8.115086 2.457799 5.644093 42 H 3.932311 3.308712 2.068091 4.952025 12.121384 43 H 4.149499 2.787125 2.084111 5.074389 12.373592 11 12 13 14 15 11 C 0.000000 12 C 2.092811 0.000000 13 C 3.482985 2.537645 0.000000 14 C 4.071491 3.616682 1.516006 0.000000 15 C 4.720394 4.153934 2.692984 1.566078 0.000000 16 C 5.123720 5.074626 3.899967 2.591038 1.479432 17 C 5.854520 5.768394 4.988146 3.821563 2.449541 18 C 6.419743 5.904325 5.303541 4.368694 2.816860 19 C 5.891191 4.990797 4.503737 3.883586 2.436130 20 C 4.945190 3.937614 3.175284 2.672657 1.468957 21 C 5.501491 4.805805 2.592720 1.467821 1.581063 22 C 6.624104 6.181875 3.869965 2.617155 2.687742 23 C 8.504355 8.401910 6.064169 4.789418 4.902367 24 C 8.810005 8.387196 6.022896 4.833246 4.742301 25 C 10.212346 9.659567 7.299118 6.185055 5.974857 26 C 11.293574 10.885348 8.494000 7.338518 7.187534 27 C 12.586225 12.075897 9.692256 8.584595 8.360678 28 C 12.904252 12.180323 9.857048 8.844414 8.510207 29 C 11.978650 11.106194 8.855709 7.921610 7.521458 30 C 10.614620 9.803181 7.529505 6.553601 6.195373 31 C 14.300736 13.515694 11.213513 10.236926 9.865662 32 H 1.080623 3.137205 4.465935 4.891802 5.498181 33 H 3.150831 1.079941 2.878508 4.061901 4.447213 34 H 5.196141 5.494047 4.175607 2.767934 2.219399 35 H 7.477704 6.952535 6.346019 5.376514 3.813612 36 H 5.974457 4.907725 2.749380 2.176014 2.210194 37 H 9.269491 9.319100 7.002153 5.728496 5.881344 38 H 11.218980 11.005230 8.610650 7.402706 7.359175 39 H 13.434030 13.016291 10.614586 9.481231 9.294981 40 H 12.408762 11.380539 9.226342 8.394450 7.920444 41 H 9.943349 8.988792 6.801983 5.920744 5.495980 42 H 4.147410 2.665855 1.085305 2.173665 2.901210 43 H 3.898006 3.174860 1.092846 2.118294 3.555702 16 17 18 19 20 16 C 0.000000 17 C 1.343903 0.000000 18 C 2.412851 1.446752 0.000000 19 C 2.771584 2.377226 1.348407 0.000000 20 C 2.436549 2.723136 2.346149 1.333521 0.000000 21 C 2.638839 3.737165 4.074472 3.653552 2.647806 22 C 3.116128 4.168333 4.696653 4.621587 3.879211 23 C 4.781413 5.656374 6.401611 6.683312 6.156262 24 C 4.859791 5.615665 6.060546 6.221361 5.774046 25 C 6.105365 6.685963 6.944133 7.124526 6.828325 26 C 7.161138 7.717423 8.085946 8.387771 8.123128 27 C 8.364679 8.818440 9.053990 9.351446 9.178878 28 C 8.655933 9.020767 9.033313 9.226593 9.130744 29 C 7.813166 8.163228 8.033163 8.100589 8.006762 30 C 6.510494 6.961947 6.928821 6.972548 6.776844 31 C 10.015269 10.307957 10.236893 10.432333 10.406293 32 H 5.668574 6.331292 7.022030 6.644524 5.798619 33 H 5.536310 6.137445 6.025909 4.936945 3.938640 34 H 1.081345 2.108251 3.396270 3.852740 3.426402 35 H 3.308769 2.182756 1.088586 2.160114 3.325428 36 H 3.477609 4.390100 4.392116 3.715241 2.719519 37 H 5.615988 6.440718 7.273339 7.656599 7.168971 38 H 7.203177 7.824034 8.374492 8.753869 8.434939 39 H 9.216086 9.664362 9.970967 10.333769 10.168284 40 H 8.312290 8.581543 8.273406 8.247959 8.223841 41 H 5.977215 6.414953 6.237206 6.133875 5.926008 42 H 4.301436 5.232886 5.252472 4.244652 2.944964 43 H 4.684303 5.875285 6.285671 5.534108 4.204450 21 22 23 24 25 21 C 0.000000 22 C 1.477130 0.000000 23 C 3.889848 2.424654 0.000000 24 C 3.615137 2.219639 1.365247 0.000000 25 C 4.863934 3.588359 2.539021 1.474569 0.000000 26 C 6.102295 4.727120 3.023708 2.507552 1.399405 27 C 7.282730 5.975542 4.406066 3.776867 2.419892 28 C 7.447234 6.307265 5.211501 4.269303 2.794854 29 C 6.478500 5.512895 4.953520 3.762271 2.420029 30 C 5.119919 4.128745 3.772679 2.484338 1.398472 31 C 8.822897 7.723265 6.621657 5.703047 4.228610 32 H 6.331773 7.342773 9.051784 9.479488 10.912322 33 H 5.019732 6.466395 8.793690 8.616571 9.793433 34 H 2.956312 3.077671 4.326001 4.703125 6.038380 35 H 4.918001 5.354616 6.823031 6.398041 7.100888 36 H 1.084735 2.125284 4.474824 3.906723 4.938349 37 H 4.931506 3.482879 1.079591 2.209088 2.944900 38 H 6.306241 4.852404 2.724158 2.736983 2.160512 39 H 8.228057 6.869481 5.064375 4.650194 3.402044 40 H 6.932096 6.144471 5.894501 4.629211 3.402308 41 H 4.458096 3.726524 4.039059 2.673949 2.143511 42 H 2.757469 4.147283 6.475235 6.205565 7.349451 43 H 3.055153 4.071981 6.036028 6.084448 7.356677 26 27 28 29 30 26 C 0.000000 27 C 1.383331 0.000000 28 C 2.406349 1.398469 0.000000 29 C 2.783296 2.420846 1.397409 0.000000 30 C 2.408811 2.783186 2.406285 1.384391 0.000000 31 C 3.717115 2.452641 1.433756 2.452589 3.717843 32 H 11.927785 13.249205 13.644471 12.776078 11.401486 33 H 11.079413 12.200174 12.182936 11.033162 9.785468 34 H 6.951378 8.226994 8.689192 7.986610 6.665268 35 H 8.180345 9.034608 8.943734 7.973119 6.995501 36 H 6.267357 7.326748 7.303651 6.206272 4.917428 37 H 2.912274 4.247763 5.289594 5.314995 4.316086 38 H 1.083728 2.128665 3.382126 3.866947 3.397329 39 H 2.144435 1.083741 2.155171 3.402705 3.866922 40 H 3.867151 3.402837 2.154081 1.083860 2.145773 41 H 3.386914 3.865709 3.390447 2.143820 1.082570 42 H 8.626760 9.735461 9.745719 8.641884 7.376288 43 H 8.477271 9.683334 9.911571 8.979575 7.666869 31 32 33 34 35 31 C 0.000000 32 H 15.055155 0.000000 33 H 13.469827 4.166291 0.000000 34 H 10.079373 5.607924 6.101019 0.000000 35 H 10.061225 8.047030 7.019922 4.189806 0.000000 36 H 8.617799 6.901335 4.890543 3.965131 5.169317 37 H 6.628972 9.737782 9.765876 5.034500 7.639228 38 H 4.579411 11.775287 11.299036 6.833465 8.522184 39 H 2.673735 14.054649 13.181208 8.998512 9.928139 40 H 2.673753 13.254192 11.207623 8.605345 8.155496 41 H 4.593681 10.781727 8.897395 6.279378 6.351732 42 H 11.048281 5.197456 2.573972 4.787091 6.241128 43 H 11.266764 4.803992 3.535069 4.773478 7.312405 36 37 38 39 40 36 H 0.000000 37 H 5.545523 0.000000 38 H 6.629255 2.243818 0.000000 39 H 8.329415 4.694165 2.450955 0.000000 40 H 6.516183 6.336724 4.950783 4.297764 0.000000 41 H 4.101449 4.790063 4.289854 4.949450 2.475310 42 H 2.493455 7.477459 8.874564 10.710660 8.890555 43 H 3.189095 6.908122 8.536857 10.564905 9.396984 41 42 43 41 H 0.000000 42 H 6.541431 0.000000 43 H 7.016165 1.774801 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200818 0.0637964 0.0616322 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4227773499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.001825 0.000259 0.000101 Rot= 1.000000 -0.000006 0.000020 -0.000031 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2232 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2334 1503. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11958243 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008255 -0.000091908 0.000057526 2 9 0.000220156 0.000072092 0.000036930 3 9 0.000279658 0.000024917 -0.000004101 4 8 0.000002354 -0.000099309 -0.000350403 5 1 -0.000004589 -0.000040087 0.000152804 6 7 -0.000013013 0.000177799 0.000111954 7 7 -0.000150666 -0.000085803 0.000036307 8 7 0.000002750 0.000101415 0.000123054 9 7 0.000047154 0.000044519 -0.000075483 10 7 -0.000228023 0.000387984 0.000863527 11 6 0.000091489 -0.000150807 0.000100939 12 6 0.000028918 0.000065664 -0.000315461 13 6 0.000167565 -0.000057431 -0.000111349 14 6 0.000093746 0.000235241 0.000130957 15 6 -0.000218689 -0.000098452 0.000158106 16 6 0.000240562 0.000103678 0.000065649 17 6 -0.000402891 -0.000132140 -0.000219966 18 6 0.000001322 0.000075388 0.000145620 19 6 0.000196886 -0.000199416 -0.000234613 20 6 -0.000384471 0.000104652 0.000118904 21 6 0.000013327 0.000025375 -0.000169082 22 6 -0.000016244 0.000132239 0.000043387 23 6 -0.000045728 -0.000060960 -0.000033866 24 6 -0.000023264 -0.000083832 0.000043393 25 6 -0.000010285 -0.000066838 -0.000018324 26 6 -0.000051844 -0.000078785 0.000029046 27 6 -0.000038657 -0.000082043 0.000038762 28 6 0.000035061 0.000032495 -0.000018428 29 6 0.000046727 0.000049807 -0.000065946 30 6 0.000029379 0.000167574 0.000083794 31 6 0.000212726 -0.000429807 -0.000910713 32 1 -0.000011979 0.000005533 0.000033373 33 1 -0.000020160 -0.000023937 0.000051052 34 1 -0.000014474 0.000016227 0.000044716 35 1 -0.000003778 -0.000024340 0.000054225 36 1 -0.000000516 -0.000025890 -0.000020180 37 1 0.000004732 0.000047493 0.000011834 38 1 -0.000004318 0.000049638 0.000020145 39 1 0.000005634 -0.000006967 -0.000024576 40 1 0.000006185 -0.000002911 -0.000013515 41 1 -0.000017179 -0.000014837 0.000029551 42 1 0.000058657 -0.000059883 0.000022672 43 1 -0.000132474 -0.000003344 -0.000022223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910713 RMS 0.000166881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973413 RMS 0.000088091 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= -7.07D-06 DEPred=-6.71D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9157D-02 Trust test= 1.05D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00281 0.00887 0.01053 0.01094 0.01151 Eigenvalues --- 0.01442 0.01582 0.01631 0.01639 0.01705 Eigenvalues --- 0.01773 0.01803 0.01862 0.02012 0.02048 Eigenvalues --- 0.02114 0.02123 0.02135 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02254 0.02336 0.02398 0.02491 0.02510 Eigenvalues --- 0.02522 0.02565 0.02655 0.02724 0.02902 Eigenvalues --- 0.03755 0.04658 0.05504 0.05748 0.06474 Eigenvalues --- 0.08525 0.09143 0.09233 0.10939 0.12717 Eigenvalues --- 0.12908 0.15729 0.15848 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16110 Eigenvalues --- 0.16922 0.17584 0.17904 0.20442 0.21078 Eigenvalues --- 0.22027 0.22841 0.22973 0.23176 0.23282 Eigenvalues --- 0.23849 0.24135 0.24397 0.24522 0.24619 Eigenvalues --- 0.24883 0.24999 0.25003 0.25915 0.26254 Eigenvalues --- 0.29129 0.29394 0.30441 0.30497 0.30994 Eigenvalues --- 0.33223 0.33265 0.34342 0.34511 0.34990 Eigenvalues --- 0.35250 0.35257 0.35305 0.35369 0.35453 Eigenvalues --- 0.35472 0.35498 0.35648 0.35793 0.35810 Eigenvalues --- 0.35926 0.36006 0.36052 0.40364 0.40988 Eigenvalues --- 0.42143 0.42522 0.42763 0.46030 0.46286 Eigenvalues --- 0.47005 0.47773 0.48054 0.48634 0.49520 Eigenvalues --- 0.50179 0.50695 0.51997 0.52484 0.53453 Eigenvalues --- 0.54644 0.55717 0.56340 0.58678 0.60681 Eigenvalues --- 0.62029 0.64931 1.48478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.28044207D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92659 -0.47976 -0.23437 -0.32551 -0.04980 RFO-DIIS coefs: 0.06761 0.09523 Iteration 1 RMS(Cart)= 0.00484222 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29480 0.00011 -0.00007 0.00035 0.00028 3.29509 R2 3.24087 -0.00002 0.00035 -0.00030 0.00005 3.24092 R3 2.54177 -0.00023 -0.00128 0.00039 -0.00090 2.54087 R4 2.55647 0.00026 0.00161 -0.00044 0.00117 2.55764 R5 1.85515 -0.00013 0.00099 -0.00077 0.00023 1.85537 R6 2.60608 0.00016 -0.00059 0.00053 -0.00006 2.60602 R7 2.55790 0.00015 -0.00058 0.00054 -0.00004 2.55786 R8 2.49733 -0.00015 -0.00112 0.00031 -0.00080 2.49653 R9 2.56022 0.00003 0.00077 -0.00059 0.00019 2.56041 R10 2.49281 -0.00007 0.00010 -0.00014 -0.00004 2.49277 R11 2.53097 0.00011 0.00103 -0.00032 0.00071 2.53168 R12 2.74768 -0.00015 -0.00045 0.00007 -0.00038 2.74729 R13 2.45517 -0.00002 -0.00053 0.00029 -0.00024 2.45493 R14 2.60311 0.00011 0.00008 0.00008 0.00017 2.60328 R15 2.18667 0.00097 -0.00153 0.00169 0.00016 2.18683 R16 2.04208 -0.00002 0.00011 -0.00019 -0.00008 2.04201 R17 2.04079 -0.00002 0.00011 -0.00016 -0.00005 2.04075 R18 2.86484 0.00000 0.00074 -0.00012 0.00062 2.86545 R19 2.05093 -0.00003 -0.00005 -0.00009 -0.00015 2.05078 R20 2.06518 -0.00009 0.00018 -0.00038 -0.00020 2.06498 R21 2.95946 0.00000 0.00097 0.00049 0.00146 2.96091 R22 2.77378 0.00001 -0.00055 -0.00007 -0.00062 2.77316 R23 2.79572 -0.00013 -0.00070 -0.00035 -0.00105 2.79467 R24 2.77593 -0.00004 -0.00025 -0.00029 -0.00055 2.77538 R25 2.98778 -0.00009 0.00090 -0.00050 0.00040 2.98818 R26 2.53961 0.00009 0.00063 -0.00012 0.00051 2.54012 R27 2.04345 -0.00001 0.00003 -0.00007 -0.00004 2.04340 R28 2.73396 0.00004 -0.00095 0.00019 -0.00076 2.73321 R29 2.54812 0.00007 0.00051 0.00028 0.00079 2.54891 R30 2.05713 0.00000 0.00034 -0.00016 0.00018 2.05731 R31 2.51999 -0.00019 -0.00001 0.00013 0.00011 2.52010 R32 2.79137 0.00006 -0.00004 0.00013 0.00009 2.79147 R33 2.04985 -0.00003 0.00011 -0.00015 -0.00004 2.04981 R34 2.57994 -0.00001 -0.00004 0.00008 0.00004 2.57998 R35 2.04013 -0.00003 0.00020 -0.00024 -0.00004 2.04009 R36 2.78653 0.00002 -0.00016 0.00018 0.00002 2.78655 R37 2.64449 0.00006 -0.00022 0.00027 0.00005 2.64454 R38 2.64273 0.00014 0.00028 0.00013 0.00041 2.64313 R39 2.61412 -0.00005 -0.00033 0.00012 -0.00022 2.61390 R40 2.04795 -0.00005 0.00031 -0.00036 -0.00004 2.04791 R41 2.64272 0.00006 0.00010 0.00006 0.00016 2.64288 R42 2.04797 -0.00002 0.00023 -0.00019 0.00004 2.04802 R43 2.64072 0.00004 -0.00006 0.00012 0.00006 2.64078 R44 2.70941 -0.00005 0.00026 -0.00030 -0.00004 2.70937 R45 2.61612 -0.00010 -0.00035 0.00002 -0.00033 2.61579 R46 2.04820 -0.00000 0.00029 -0.00020 0.00010 2.04830 R47 2.04576 -0.00004 0.00003 -0.00013 -0.00010 2.04567 A1 1.55371 0.00003 0.00019 -0.00019 -0.00000 1.55371 A2 1.86843 0.00011 -0.00069 0.00098 0.00029 1.86872 A3 1.79667 0.00001 0.00135 -0.00133 0.00002 1.79669 A4 1.79632 -0.00008 0.00062 -0.00099 -0.00037 1.79595 A5 1.90783 0.00007 -0.00076 0.00071 -0.00005 1.90778 A6 2.09686 -0.00025 -0.00022 -0.00077 -0.00099 2.09586 A7 2.27841 0.00018 0.00102 0.00005 0.00106 2.27947 A8 1.95490 -0.00001 0.00031 -0.00032 -0.00001 1.95489 A9 1.99777 0.00004 -0.00090 0.00128 0.00038 1.99816 A10 2.15941 0.00000 0.00041 -0.00045 -0.00004 2.15937 A11 2.12600 -0.00005 0.00049 -0.00083 -0.00034 2.12566 A12 1.92614 -0.00005 -0.00032 0.00034 0.00003 1.92617 A13 2.21140 0.00008 0.00006 0.00018 0.00024 2.21164 A14 2.14565 -0.00003 0.00025 -0.00052 -0.00027 2.14537 A15 1.93191 -0.00027 -0.00021 -0.00052 -0.00072 1.93119 A16 1.88818 0.00010 0.00020 0.00052 0.00073 1.88891 A17 1.90254 0.00010 -0.00002 0.00000 -0.00002 1.90253 A18 1.96000 0.00012 0.00001 0.00084 0.00085 1.96085 A19 1.87566 -0.00000 -0.00064 -0.00056 -0.00119 1.87446 A20 1.90483 -0.00003 0.00066 -0.00031 0.00035 1.90517 A21 1.97270 -0.00012 -0.00095 -0.00011 -0.00106 1.97164 A22 2.00613 -0.00002 0.00014 -0.00029 -0.00014 2.00598 A23 2.00599 0.00006 -0.00007 0.00037 0.00030 2.00629 A24 2.12559 0.00010 0.00044 0.00002 0.00047 2.12606 A25 2.10590 0.00007 0.00083 0.00029 0.00112 2.10702 A26 2.03441 0.00004 -0.00144 0.00018 -0.00126 2.03315 A27 2.15371 -0.00008 -0.00007 -0.00029 -0.00035 2.15336 A28 1.94536 0.00001 0.00133 -0.00026 0.00106 1.94642 A29 2.07865 0.00002 -0.00024 0.00036 0.00012 2.07877 A30 2.10206 -0.00002 -0.00015 0.00021 0.00006 2.10213 A31 2.09941 0.00007 -0.00017 0.00045 0.00028 2.09969 A32 2.08286 -0.00003 0.00036 -0.00033 0.00003 2.08289 A33 2.10081 -0.00003 -0.00020 -0.00011 -0.00032 2.10049 A34 2.10768 0.00005 0.00059 -0.00032 0.00026 2.10794 A35 2.07156 0.00008 -0.00025 0.00034 0.00009 2.07165 A36 2.08799 -0.00013 -0.00037 -0.00017 -0.00053 2.08746 A37 2.03303 -0.00001 0.00204 -0.00045 0.00159 2.03461 A38 2.06221 -0.00001 -0.00116 0.00018 -0.00098 2.06123 A39 2.17296 0.00002 -0.00060 0.00011 -0.00049 2.17247 A40 2.13003 0.00003 -0.00176 0.00005 -0.00172 2.12831 A41 2.05530 -0.00009 -0.00075 -0.00025 -0.00100 2.05430 A42 2.11389 0.00008 -0.00058 -0.00001 -0.00058 2.11331 A43 2.10615 0.00001 0.00152 0.00026 0.00178 2.10792 A44 2.18896 0.00004 -0.00033 0.00033 0.00000 2.18896 A45 2.02736 -0.00005 0.00032 -0.00049 -0.00017 2.02719 A46 2.14633 -0.00004 -0.00056 -0.00010 -0.00066 2.14568 A47 1.93086 0.00002 -0.00003 -0.00016 -0.00019 1.93068 A48 1.94061 0.00000 0.00021 0.00010 0.00032 1.94093 A49 1.98895 -0.00003 -0.00018 0.00019 0.00001 1.98896 A50 2.19524 0.00001 -0.00030 -0.00007 -0.00037 2.19487 A51 2.09872 0.00002 0.00047 -0.00013 0.00034 2.09905 A52 1.93376 -0.00001 -0.00034 0.00027 -0.00007 1.93369 A53 2.09989 0.00004 0.00106 -0.00048 0.00058 2.10047 A54 2.24953 -0.00003 -0.00073 0.00021 -0.00051 2.24901 A55 1.99341 0.00002 0.00002 0.00005 0.00007 1.99348 A56 2.07778 0.00001 -0.00009 0.00006 -0.00003 2.07775 A57 2.21200 -0.00003 0.00007 -0.00011 -0.00004 2.21196 A58 2.12022 -0.00003 0.00006 -0.00013 -0.00007 2.12015 A59 2.08872 0.00001 -0.00011 0.00007 -0.00004 2.08868 A60 2.07424 0.00002 0.00006 0.00006 0.00011 2.07435 A61 2.10880 -0.00002 -0.00003 -0.00004 -0.00007 2.10873 A62 2.10143 0.00002 -0.00027 0.00031 0.00004 2.10147 A63 2.07296 -0.00001 0.00029 -0.00026 0.00003 2.07299 A64 2.09042 -0.00003 0.00032 -0.00034 -0.00002 2.09040 A65 2.09876 -0.00001 0.00026 -0.00021 0.00005 2.09881 A66 2.09401 0.00004 -0.00058 0.00055 -0.00003 2.09397 A67 2.09374 0.00007 -0.00057 0.00064 0.00007 2.09381 A68 2.09411 -0.00005 0.00014 -0.00027 -0.00013 2.09398 A69 2.09533 -0.00002 0.00043 -0.00037 0.00006 2.09539 A70 2.09033 -0.00004 0.00057 -0.00052 0.00005 2.09038 A71 2.09362 0.00003 -0.00068 0.00059 -0.00009 2.09353 A72 2.09924 0.00000 0.00011 -0.00006 0.00004 2.09928 A73 2.10884 -0.00001 -0.00035 0.00020 -0.00014 2.10870 A74 2.07657 0.00001 -0.00039 0.00029 -0.00011 2.07646 A75 2.09778 -0.00000 0.00074 -0.00049 0.00025 2.09803 A76 3.14107 0.00005 -0.00083 0.00060 -0.00023 3.14084 A77 3.14130 0.00003 -0.00051 0.00217 0.00166 3.14296 D1 0.00874 0.00003 -0.00091 0.00111 0.00020 0.00893 D2 3.12468 0.00002 -0.00134 0.00077 -0.00057 3.12411 D3 -0.00763 -0.00003 0.00091 -0.00098 -0.00008 -0.00770 D4 3.13821 -0.00001 0.00058 -0.00045 0.00013 3.13834 D5 -0.82105 0.00005 -0.00232 0.00282 0.00050 -0.82055 D6 1.72695 0.00004 -0.00270 0.00229 -0.00041 1.72654 D7 2.94949 0.00001 -0.00238 0.00197 -0.00042 2.94907 D8 -0.00879 0.00006 -0.00104 0.00250 0.00146 -0.00734 D9 3.13422 -0.00001 0.00044 -0.00084 -0.00039 3.13382 D10 0.00769 -0.00003 0.00021 -0.00100 -0.00080 0.00689 D11 -3.13202 -0.00002 0.00255 -0.00226 0.00028 -3.13174 D12 -0.00096 0.00004 -0.00119 0.00209 0.00089 -0.00007 D13 3.12740 0.00004 0.00125 0.00091 0.00215 3.12956 D14 0.00616 -0.00007 0.00140 -0.00287 -0.00148 0.00468 D15 -3.13682 0.00001 -0.00006 0.00039 0.00033 -3.13649 D16 -0.00450 -0.00001 0.00064 -0.00069 -0.00005 -0.00455 D17 3.13530 -0.00002 -0.00159 0.00051 -0.00108 3.13422 D18 -3.13103 0.00000 -0.00212 0.00066 -0.00146 -3.13249 D19 0.00876 -0.00001 -0.00435 0.00186 -0.00249 0.00627 D20 -0.85779 0.00002 -0.00399 0.00120 -0.00279 -0.86059 D21 -3.01216 -0.00001 -0.00401 0.00014 -0.00387 -3.01603 D22 1.20168 -0.00008 -0.00490 0.00022 -0.00469 1.19699 D23 2.26737 0.00001 -0.00099 -0.00026 -0.00125 2.26612 D24 0.11300 -0.00002 -0.00100 -0.00132 -0.00232 0.11068 D25 -1.95634 -0.00009 -0.00189 -0.00124 -0.00314 -1.95948 D26 -0.00727 -0.00002 0.00065 -0.00091 -0.00026 -0.00753 D27 -3.12477 -0.00001 0.00106 -0.00059 0.00048 -3.12430 D28 0.00118 -0.00000 0.00008 0.00012 0.00020 0.00138 D29 -3.14000 0.00000 -0.00053 0.00043 -0.00010 -3.14010 D30 1.14804 -0.00005 0.00327 -0.00101 0.00226 1.15030 D31 -1.35420 0.00002 0.00383 -0.00031 0.00352 -1.35068 D32 -2.66248 -0.00001 0.00292 -0.00008 0.00284 -2.65963 D33 -3.02280 -0.00004 0.00339 -0.00013 0.00326 -3.01953 D34 0.75815 0.00003 0.00395 0.00057 0.00452 0.76267 D35 -0.55013 0.00000 0.00304 0.00080 0.00384 -0.54629 D36 -0.92778 -0.00000 0.00380 -0.00038 0.00342 -0.92436 D37 2.85317 0.00006 0.00436 0.00032 0.00468 2.85784 D38 1.54489 0.00003 0.00345 0.00055 0.00400 1.54889 D39 -0.03493 0.00006 -0.00040 0.00011 -0.00028 -0.03521 D40 -2.56643 0.00009 -0.00048 0.00087 0.00039 -2.56604 D41 2.45613 -0.00004 -0.00133 -0.00054 -0.00187 2.45426 D42 -0.07537 -0.00001 -0.00141 0.00022 -0.00119 -0.07656 D43 0.09749 0.00000 -0.00073 0.00054 -0.00019 0.09730 D44 2.67191 -0.00000 -0.00021 0.00042 0.00021 2.67212 D45 -2.36333 0.00003 -0.00007 -0.00023 -0.00030 -2.36363 D46 0.21110 0.00002 0.00045 -0.00036 0.00009 0.21119 D47 -2.86781 0.00006 0.00498 0.00094 0.00590 -2.86191 D48 0.28926 0.00006 0.00585 0.00049 0.00634 0.29560 D49 -0.26602 0.00000 0.00471 0.00023 0.00493 -0.26108 D50 2.89106 0.00000 0.00558 -0.00021 0.00537 2.89643 D51 2.30536 0.00002 0.00621 0.00079 0.00700 2.31236 D52 -0.82075 0.00002 0.00709 0.00035 0.00743 -0.81332 D53 0.05180 -0.00004 -0.00818 -0.00100 -0.00919 0.04262 D54 3.06064 -0.00004 -0.00650 -0.00108 -0.00759 3.05304 D55 -2.50666 -0.00002 -0.00744 -0.00042 -0.00786 -2.51451 D56 0.50218 -0.00002 -0.00576 -0.00049 -0.00627 0.49591 D57 1.21383 -0.00005 -0.00895 -0.00103 -0.00998 1.20384 D58 -2.06052 -0.00005 -0.00727 -0.00111 -0.00839 -2.06891 D59 -0.20869 -0.00002 -0.00181 -0.00057 -0.00237 -0.21106 D60 -2.56140 -0.00001 -0.00148 -0.00041 -0.00189 -2.56329 D61 2.31085 0.00001 0.00032 -0.00010 0.00021 2.31106 D62 -0.04186 0.00002 0.00064 0.00005 0.00069 -0.04117 D63 3.13482 -0.00000 -0.00098 0.00043 -0.00054 3.13428 D64 -0.20023 -0.00000 -0.00120 -0.00045 -0.00164 -0.20187 D65 -0.02242 -0.00000 -0.00185 0.00088 -0.00097 -0.02339 D66 2.92572 -0.00000 -0.00208 0.00000 -0.00208 2.92364 D67 -2.84828 0.00003 -0.00115 -0.00015 -0.00129 -2.84957 D68 0.47001 0.00001 -0.00271 0.00079 -0.00191 0.46810 D69 0.48276 0.00003 -0.00103 0.00078 -0.00023 0.48254 D70 -2.48213 0.00001 -0.00259 0.00172 -0.00085 -2.48298 D71 -0.25230 -0.00009 -0.00034 -0.00113 -0.00146 -0.25376 D72 2.70011 -0.00008 0.00129 -0.00214 -0.00083 2.69928 D73 2.75423 0.00005 0.00560 0.00087 0.00647 2.76070 D74 -0.25011 0.00007 0.00388 0.00097 0.00485 -0.24527 D75 -0.09299 -0.00001 0.00452 -0.00043 0.00410 -0.08889 D76 3.02147 -0.00001 0.00406 -0.00078 0.00327 3.02475 D77 1.24322 0.00002 0.00442 0.00011 0.00453 1.24774 D78 -1.92551 0.00001 0.00395 -0.00025 0.00371 -1.92180 D79 -2.69103 0.00001 0.00399 -0.00014 0.00385 -2.68718 D80 0.42343 0.00000 0.00352 -0.00050 0.00303 0.42646 D81 0.00541 0.00003 -0.00076 0.00071 -0.00005 0.00536 D82 -3.13663 0.00002 -0.00011 0.00038 0.00028 -3.13635 D83 -3.14089 0.00000 -0.00040 0.00013 -0.00027 -3.14116 D84 0.00025 -0.00000 0.00026 -0.00021 0.00006 0.00031 D85 -3.12015 -0.00002 -0.00346 -0.00085 -0.00430 -3.12445 D86 0.02152 -0.00002 -0.00349 -0.00093 -0.00442 0.01710 D87 0.02191 -0.00002 -0.00414 -0.00050 -0.00464 0.01727 D88 -3.11961 -0.00002 -0.00418 -0.00058 -0.00476 -3.12437 D89 -3.14020 -0.00000 -0.00031 -0.00003 -0.00034 -3.14054 D90 0.00294 -0.00001 -0.00052 -0.00008 -0.00061 0.00233 D91 0.00132 -0.00000 -0.00027 0.00005 -0.00022 0.00110 D92 -3.13872 -0.00000 -0.00049 -0.00000 -0.00049 -3.13921 D93 3.14073 0.00000 0.00027 0.00003 0.00030 3.14103 D94 -0.00086 0.00000 0.00026 -0.00003 0.00023 -0.00063 D95 -0.00080 0.00000 0.00024 -0.00005 0.00019 -0.00061 D96 3.14080 -0.00000 0.00022 -0.00010 0.00012 3.14092 D97 -0.00088 0.00000 0.00011 0.00001 0.00012 -0.00075 D98 3.14158 -0.00000 -0.00002 -0.00004 -0.00006 3.14152 D99 3.13919 0.00000 0.00032 0.00007 0.00039 3.13958 D100 -0.00154 0.00000 0.00019 0.00001 0.00020 -0.00133 D101 -0.00011 -0.00000 0.00009 -0.00007 0.00001 -0.00010 D102 -3.14117 -0.00000 0.00014 -0.00018 -0.00003 -3.14121 D103 3.14062 0.00000 0.00022 -0.00002 0.00020 3.14082 D104 -0.00044 0.00000 0.00028 -0.00012 0.00016 -0.00029 D105 0.00063 0.00000 -0.00012 0.00007 -0.00005 0.00058 D106 -3.14129 0.00000 -0.00013 0.00008 -0.00005 -3.14134 D107 -3.14149 0.00000 -0.00018 0.00018 -0.00000 -3.14150 D108 -0.00023 0.00000 -0.00019 0.00019 0.00000 -0.00023 D109 -0.00017 -0.00000 -0.00004 -0.00001 -0.00005 -0.00022 D110 3.14143 0.00000 -0.00003 0.00004 0.00001 3.14144 D111 -3.14143 -0.00000 -0.00004 -0.00002 -0.00006 -3.14149 D112 0.00016 0.00000 -0.00002 0.00003 0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000973 0.000002 NO RMS Force 0.000088 0.000001 NO Maximum Displacement 0.023367 0.000006 NO RMS Displacement 0.004841 0.000004 NO Predicted change in Energy=-4.585271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730461 5.276460 7.316184 2 9 0 -1.128873 7.890632 3.788969 3 9 0 3.832924 9.715975 3.949423 4 8 0 3.137771 5.675700 4.876757 5 1 0 3.369246 5.430103 3.954762 6 7 0 5.331721 7.399477 0.969332 7 7 0 4.484973 6.004846 2.515389 8 7 0 4.997752 7.109825 3.108569 9 7 0 2.017263 7.546750 8.470018 10 7 0 -0.453276 9.374673 15.433642 11 6 0 4.706646 6.228521 1.234412 12 6 0 5.493038 7.927148 2.169689 13 6 0 4.934209 7.257227 4.553485 14 6 0 3.530173 6.985327 5.057491 15 6 0 2.383241 8.043733 4.918438 16 6 0 1.044007 7.523067 4.568540 17 6 0 0.089341 8.355074 4.117781 18 6 0 0.285531 9.785017 4.211085 19 6 0 1.561751 10.221298 4.195201 20 6 0 2.591963 9.395943 4.384633 21 6 0 3.041390 7.613531 6.290371 22 6 0 2.290231 6.927235 7.361267 23 6 0 1.087651 5.482332 8.892797 24 6 0 1.332497 6.743377 9.355148 25 6 0 0.941786 7.293382 10.666338 26 6 0 0.263007 6.516322 11.611771 27 6 0 -0.098145 7.046475 12.837250 28 6 0 0.217890 8.374897 13.139512 29 6 0 0.896366 9.161115 12.204433 30 6 0 1.252383 8.620359 10.980960 31 6 0 -0.153927 8.928763 14.408601 32 1 0 4.406195 5.523075 0.473010 33 1 0 5.950181 8.877811 2.400944 34 1 0 0.836091 6.469247 4.693016 35 1 0 -0.574939 10.405830 4.454823 36 1 0 3.649641 8.417387 6.690932 37 1 0 0.575489 4.668523 9.383585 38 1 0 0.011711 5.484630 11.395253 39 1 0 -0.623691 6.436388 13.562603 40 1 0 1.141378 10.190574 12.439063 41 1 0 1.777976 9.223030 10.251310 42 1 0 5.278259 8.254403 4.808410 43 1 0 5.595720 6.520517 5.015803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.239363 0.000000 3 F 5.955227 5.289333 0.000000 4 O 2.844419 4.928839 4.203214 0.000000 5 H 3.742776 5.129791 4.310885 0.981821 0.000000 6 N 7.599921 7.066177 4.061219 4.801332 4.079527 7 N 5.582608 6.057512 4.031637 2.738494 1.909705 8 N 5.633866 6.213544 2.975883 2.939852 2.487879 9 N 2.562773 5.650544 5.332723 4.203319 5.166777 10 N 9.351855 11.758283 12.262760 11.748440 12.725407 11 C 6.837546 6.583437 4.505220 4.004204 3.134711 12 C 6.904313 6.817118 3.020486 4.236096 3.732588 13 C 4.671182 6.143829 2.761008 2.415144 2.479105 14 C 3.355724 4.912783 2.962417 1.379046 1.913277 15 C 3.719289 3.692436 2.415980 2.485686 2.954985 16 C 3.614970 2.337571 3.601417 2.809201 3.188096 17 C 4.732961 1.344570 3.986829 4.128925 4.397705 18 C 5.661850 2.401544 3.557700 5.046274 5.342310 19 C 5.849821 3.582804 2.339654 4.859096 5.126441 20 C 5.128968 4.057757 1.353445 3.792136 4.064092 21 C 2.869273 4.870820 3.244509 2.400580 3.214018 22 C 1.743684 5.037828 4.668796 2.908171 3.874268 23 C 1.715021 6.063163 7.063796 4.513199 5.439907 24 C 2.543147 6.193294 6.656601 4.945194 5.919223 25 C 3.989175 7.207118 7.703544 6.399883 7.376288 26 C 4.705609 8.063640 9.038456 7.370980 8.334169 27 C 6.079385 9.145840 10.078343 8.701702 9.671299 28 C 6.767521 9.459437 9.966178 9.169760 10.147043 29 C 6.299305 8.748472 8.779319 8.418246 9.385769 30 C 4.984054 7.611019 7.569813 7.034700 8.001643 31 C 8.197111 10.714702 11.220923 10.595931 11.573077 32 H 7.351830 6.872983 5.476724 4.585323 3.634076 33 H 7.411838 7.281081 2.753740 4.928774 4.578457 34 H 3.017225 2.588188 4.480533 2.441559 2.835791 35 H 6.309729 2.660155 4.490054 6.027966 6.369028 36 H 3.733579 5.615429 3.039046 3.327174 4.060679 37 H 2.444933 6.677317 8.100480 5.281212 6.152820 38 H 4.431279 8.058867 9.377971 7.231843 8.163143 39 H 6.775339 9.894138 11.091905 9.495850 10.453074 40 H 7.123161 9.234061 8.918725 9.030955 9.980422 41 H 4.918601 7.210194 6.646773 6.581672 7.520967 42 H 5.267252 6.497917 2.227789 3.352025 3.514217 43 H 4.666868 6.971548 3.802049 2.602799 2.696664 6 7 8 9 10 6 N 0.000000 7 N 2.247725 0.000000 8 N 2.184438 1.354910 0.000000 9 N 8.201683 6.627568 6.149744 0.000000 10 N 15.702989 14.234581 13.665675 7.611631 0.000000 11 C 1.353560 1.319117 2.091387 7.830996 15.431824 12 C 1.321104 2.197941 1.339709 7.205543 14.607752 13 C 3.608935 2.433949 1.453805 4.891995 12.324219 14 C 4.486663 2.887086 2.442864 3.774842 11.368437 15 C 4.970315 3.788005 3.314133 3.604810 10.972090 16 C 5.599470 4.284935 4.234900 4.021109 11.122983 17 C 6.189382 5.235725 5.163492 4.828275 11.374653 18 C 6.454750 5.899185 5.529667 5.113438 11.254333 19 C 5.708027 5.398653 4.761106 5.063077 11.449003 20 C 4.812113 4.310115 3.555628 4.521079 11.461000 21 C 5.796973 4.349975 3.768944 2.409182 9.945538 22 C 7.094400 5.399095 5.044745 1.299091 8.870176 23 C 9.190695 7.244733 7.169025 2.303203 7.765786 24 C 9.313763 7.567420 7.251768 1.377596 6.860087 25 C 10.644939 8.980673 8.579303 2.458592 5.385643 26 C 11.820886 10.041453 9.750616 3.742969 4.825964 27 C 13.055862 11.341551 10.982687 4.878314 3.505407 28 C 13.236918 11.691755 11.183350 5.072253 2.590955 29 C 12.206689 10.803597 10.186457 4.220005 3.506413 30 C 10.879533 9.431672 8.847827 2.835931 4.827488 31 C 14.596062 13.096457 12.551457 6.472310 1.157218 32 H 2.150307 2.099910 3.132712 8.588038 16.194746 33 H 2.148832 3.227051 2.129231 7.353449 14.529362 34 H 5.911162 4.274584 4.498914 4.101454 11.201117 35 H 7.488354 6.980886 6.612937 5.569168 11.027808 36 H 6.049979 4.894210 4.044805 2.566673 9.704911 37 H 10.043879 8.015107 8.055569 3.346268 7.733653 38 H 11.860395 9.956539 9.806681 4.102631 5.626476 39 H 13.963701 12.178901 11.888691 5.843113 3.487599 40 H 12.526130 11.277377 10.555603 4.848741 3.489430 41 H 10.104928 8.805056 8.114884 2.457676 5.644294 42 H 3.933482 3.308739 2.068382 4.954012 12.124399 43 H 4.149241 2.784196 2.083842 5.078396 12.380142 11 12 13 14 15 11 C 0.000000 12 C 2.092484 0.000000 13 C 3.482279 2.538419 0.000000 14 C 4.070967 3.616527 1.516333 0.000000 15 C 4.718606 4.152113 2.694293 1.566848 0.000000 16 C 5.119295 5.070665 3.899303 2.590224 1.478875 17 C 5.844275 5.760045 4.986768 3.820810 2.449482 18 C 6.407457 5.893819 5.302562 4.368338 2.816524 19 C 5.882083 4.982051 4.504170 3.884551 2.437151 20 C 4.942503 3.934409 3.176276 2.672835 1.468667 21 C 5.500368 4.805096 2.593547 1.467495 1.581277 22 C 6.623112 6.181446 3.870808 2.616910 2.687496 23 C 8.503222 8.401472 6.064312 4.788996 4.902536 24 C 8.808877 8.387028 6.024312 4.833030 4.741244 25 C 10.211236 9.659638 7.301214 6.184967 5.973206 26 C 11.292402 10.885613 8.496380 7.338456 7.185339 27 C 12.584947 12.076165 9.694831 8.584467 8.358193 28 C 12.902994 12.180504 9.859650 8.844275 8.507907 29 C 11.977466 11.106222 8.858102 7.921476 7.519646 30 C 10.613576 9.803172 7.531692 6.553559 6.193990 31 C 14.299501 13.516006 11.216348 10.236836 9.863251 32 H 1.080583 3.136800 4.465016 4.891121 5.496171 33 H 3.150542 1.079916 2.879570 4.061425 4.444831 34 H 5.196256 5.493615 4.175518 2.767175 2.218895 35 H 7.464321 6.941617 6.346191 5.377267 3.813826 36 H 5.973441 4.907146 2.750412 2.175591 2.210231 37 H 9.268714 9.318864 7.002120 5.728248 5.881969 38 H 11.217774 11.005538 8.612947 7.402627 7.356786 39 H 13.432795 13.016729 10.617355 9.481184 9.292298 40 H 12.407787 11.380689 9.228890 8.394495 7.919024 41 H 9.942265 8.988525 6.803777 5.920579 5.495144 42 H 4.147819 2.667598 1.085227 2.174488 2.904757 43 H 3.895463 3.176401 1.092739 2.117610 3.556640 16 17 18 19 20 16 C 0.000000 17 C 1.344175 0.000000 18 C 2.412360 1.446352 0.000000 19 C 2.772704 2.378398 1.348826 0.000000 20 C 2.436730 2.723552 2.345448 1.333578 0.000000 21 C 2.638641 3.739603 4.078425 3.657802 2.647794 22 C 3.115672 4.171671 4.702062 4.626608 3.878905 23 C 4.781810 5.661276 6.408972 6.689542 6.156528 24 C 4.858268 5.618988 6.067051 6.226841 5.773074 25 C 6.102979 6.688606 6.950483 7.129703 6.826688 26 C 7.157556 7.718229 8.090429 8.391609 8.120824 27 C 8.360814 8.819111 9.058562 9.355200 9.176241 28 C 8.652725 9.022669 9.039349 9.231244 9.128344 29 C 7.811010 8.166697 8.040895 8.106450 8.004965 30 C 6.508963 6.966079 6.937034 6.978913 6.775509 31 C 10.011885 10.309669 10.242834 10.436846 10.403754 32 H 5.663713 6.319795 7.008369 6.634672 5.795804 33 H 5.532120 6.129456 6.015638 4.927741 3.934605 34 H 1.081323 2.108287 3.395542 3.853866 3.426913 35 H 3.308208 2.181849 1.088681 2.160301 3.324766 36 H 3.477597 4.393259 4.397419 3.720490 2.719424 37 H 5.617169 6.446370 7.281301 7.663246 7.169671 38 H 7.198949 7.823495 8.377385 8.756677 8.432369 39 H 9.211692 9.664080 9.974513 10.336824 10.165359 40 H 8.310848 8.586010 8.282305 8.254630 8.222498 41 H 5.976826 6.420670 6.247202 6.141640 5.925400 42 H 4.303635 5.235644 5.256131 4.249368 2.949387 43 H 4.682227 5.873011 6.285113 5.535528 4.205830 21 22 23 24 25 21 C 0.000000 22 C 1.477180 0.000000 23 C 3.889952 2.424774 0.000000 24 C 3.615293 2.219599 1.365267 0.000000 25 C 4.864147 3.588296 2.539021 1.474578 0.000000 26 C 6.102506 4.727079 3.023573 2.507531 1.399431 27 C 7.282847 5.975361 4.405833 3.776723 2.419767 28 C 7.447320 6.307015 5.211335 4.269147 2.794689 29 C 6.478602 5.512653 4.953481 3.762193 2.419964 30 C 5.120144 4.128676 3.772900 2.484500 1.398687 31 C 8.823013 7.723014 6.621443 5.702873 4.228426 32 H 6.330434 7.341462 9.050261 9.477824 10.910549 33 H 5.018676 6.465662 8.793044 8.616250 9.793425 34 H 2.953688 3.073083 4.321510 4.696493 6.030834 35 H 4.923821 5.362577 6.833787 6.408203 7.111308 36 H 1.084713 2.125534 4.475103 3.907622 4.939608 37 H 4.931705 3.483086 1.079568 2.208820 2.944404 38 H 6.306425 4.852402 2.723956 2.736959 2.160541 39 H 8.228235 6.869384 5.064188 4.650117 3.401986 40 H 6.932359 6.144367 5.894610 4.629278 3.402368 41 H 4.458221 3.726315 4.039174 2.673992 2.143596 42 H 2.758714 4.148104 6.475167 6.206856 7.351454 43 H 3.056764 4.073436 6.035859 6.087253 7.361044 26 27 28 29 30 26 C 0.000000 27 C 1.383217 0.000000 28 C 2.406310 1.398552 0.000000 29 C 2.783402 2.420995 1.397441 0.000000 30 C 2.409100 2.783317 2.406196 1.384216 0.000000 31 C 3.716983 2.452604 1.433737 2.452644 3.717735 32 H 11.925794 13.247047 13.642400 12.774214 11.399856 33 H 11.079708 12.200513 12.183141 11.033119 9.785308 34 H 6.942609 8.217940 8.680840 7.979422 6.658740 35 H 8.188549 9.043101 8.954166 7.985644 7.008386 36 H 6.268812 7.328200 7.304992 6.207443 4.918575 37 H 2.911498 4.246908 5.288863 5.314464 4.315877 38 H 1.083706 2.128563 3.382100 3.867032 3.397602 39 H 2.144380 1.083763 2.155245 3.402843 3.867075 40 H 3.867308 3.402988 2.154098 1.083912 2.145684 41 H 3.387072 3.865787 3.390415 2.143773 1.082520 42 H 8.628986 9.737919 9.748287 8.644320 7.378480 43 H 8.482019 9.688744 9.917380 8.985159 7.671832 31 32 33 34 35 31 C 0.000000 32 H 15.053045 0.000000 33 H 13.470210 4.165943 0.000000 34 H 10.070847 5.607971 6.099892 0.000000 35 H 10.071578 8.031677 7.009312 4.188607 0.000000 36 H 8.619226 6.900143 4.889629 3.962698 5.176984 37 H 6.628158 9.736680 9.765382 5.031099 7.650677 38 H 4.579275 11.773205 11.299411 6.824152 8.528302 39 H 2.673635 14.052450 13.181767 8.988972 9.935316 40 H 2.673773 13.252585 11.207665 8.598995 8.169465 41 H 4.593682 10.780184 8.896893 6.274161 6.366669 42 H 11.051112 5.197726 2.576045 4.788836 6.246085 43 H 11.273099 4.800712 3.538356 4.770837 7.313508 36 37 38 39 40 36 H 0.000000 37 H 5.545698 0.000000 38 H 6.630703 2.242918 0.000000 39 H 8.331002 4.693354 2.450916 0.000000 40 H 6.517406 6.336340 4.950918 4.297874 0.000000 41 H 4.102253 4.789827 4.289980 4.949550 2.475411 42 H 2.494564 7.477085 8.876635 10.713267 8.893222 43 H 3.192397 6.907251 8.541170 10.570522 9.402939 41 42 43 41 H 0.000000 42 H 6.543345 0.000000 43 H 7.020632 1.774868 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202947 0.0638007 0.0616391 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5361644387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.007262 -0.002469 0.001679 Rot= 1.000000 0.000038 0.000025 -0.000203 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1994 1917. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2711 91. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11958743 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028466 -0.000083614 0.000064714 2 9 -0.000060764 -0.000078240 -0.000027573 3 9 0.000008719 -0.000083402 0.000068000 4 8 -0.000042781 -0.000076361 -0.000354957 5 1 -0.000022835 0.000013916 0.000224883 6 7 0.000070728 -0.000035393 -0.000131559 7 7 0.000182542 0.000054567 -0.000093474 8 7 0.000082596 0.000142349 -0.000047210 9 7 0.000001404 0.000056743 0.000026052 10 7 -0.000227856 0.000335088 0.000658647 11 6 -0.000250248 -0.000241471 -0.000032229 12 6 -0.000101873 0.000105627 0.000295298 13 6 -0.000090236 0.000019937 -0.000038026 14 6 0.000257505 0.000156371 0.000057741 15 6 -0.000194716 -0.000088944 0.000251059 16 6 0.000062876 0.000135737 0.000001171 17 6 0.000067279 -0.000018713 -0.000064221 18 6 -0.000039112 0.000080710 0.000119983 19 6 0.000069556 -0.000125527 -0.000133511 20 6 0.000028554 0.000104326 -0.000073505 21 6 -0.000065774 0.000009097 -0.000140299 22 6 0.000041833 -0.000001917 -0.000006242 23 6 -0.000008512 0.000033207 -0.000022407 24 6 -0.000009128 -0.000041533 0.000025010 25 6 0.000024060 0.000042098 -0.000008421 26 6 0.000003680 -0.000059891 -0.000071642 27 6 -0.000060943 0.000026717 0.000146537 28 6 -0.000025318 -0.000013301 -0.000046810 29 6 0.000007445 0.000139160 0.000069347 30 6 -0.000001002 -0.000096557 -0.000037462 31 6 0.000261923 -0.000390840 -0.000680194 32 1 0.000004734 -0.000013234 -0.000007282 33 1 0.000016553 -0.000014686 0.000056730 34 1 -0.000008503 -0.000007845 0.000000127 35 1 0.000033767 -0.000003513 0.000021426 36 1 -0.000001048 0.000016045 -0.000031911 37 1 0.000012274 0.000005320 -0.000027195 38 1 -0.000003344 0.000037857 0.000017528 39 1 0.000013171 0.000003519 -0.000032818 40 1 -0.000002313 -0.000034456 -0.000020859 41 1 -0.000002643 0.000010496 0.000013290 42 1 0.000028115 -0.000015968 0.000019770 43 1 -0.000031898 -0.000003480 -0.000007510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680194 RMS 0.000132840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771534 RMS 0.000070571 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= -5.01D-06 DEPred=-4.59D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.0454D-01 1.0193D-01 Trust test= 1.09D+00 RLast= 3.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00210 0.00745 0.01051 0.01094 0.01148 Eigenvalues --- 0.01445 0.01557 0.01623 0.01673 0.01724 Eigenvalues --- 0.01772 0.01803 0.01853 0.01987 0.02046 Eigenvalues --- 0.02113 0.02123 0.02131 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02297 0.02398 0.02428 0.02474 0.02500 Eigenvalues --- 0.02544 0.02600 0.02633 0.02899 0.03019 Eigenvalues --- 0.03695 0.04665 0.05499 0.05737 0.06456 Eigenvalues --- 0.08584 0.09194 0.09272 0.11054 0.12637 Eigenvalues --- 0.12961 0.15797 0.15849 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16043 0.16072 Eigenvalues --- 0.16814 0.17770 0.17878 0.20422 0.21024 Eigenvalues --- 0.22036 0.22870 0.23018 0.23107 0.23327 Eigenvalues --- 0.23910 0.24139 0.24389 0.24460 0.24657 Eigenvalues --- 0.24901 0.25000 0.25003 0.25914 0.26689 Eigenvalues --- 0.29388 0.30254 0.30508 0.30872 0.31515 Eigenvalues --- 0.33229 0.33525 0.34372 0.34594 0.35001 Eigenvalues --- 0.35251 0.35258 0.35347 0.35376 0.35453 Eigenvalues --- 0.35474 0.35541 0.35642 0.35725 0.35811 Eigenvalues --- 0.35940 0.36023 0.36109 0.40357 0.42126 Eigenvalues --- 0.42266 0.42755 0.43072 0.46029 0.46319 Eigenvalues --- 0.47035 0.48005 0.48264 0.48702 0.49558 Eigenvalues --- 0.50235 0.51255 0.52002 0.52635 0.54587 Eigenvalues --- 0.55046 0.55727 0.57088 0.58742 0.61546 Eigenvalues --- 0.64752 0.66642 1.42971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.58996910D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07964 0.56323 -0.38517 -0.18400 -0.26198 RFO-DIIS coefs: 0.03624 0.08153 0.07051 Iteration 1 RMS(Cart)= 0.00264930 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29509 0.00007 0.00007 0.00019 0.00025 3.29534 R2 3.24092 -0.00003 0.00021 -0.00022 -0.00001 3.24091 R3 2.54087 0.00009 -0.00101 0.00058 -0.00043 2.54044 R4 2.55764 -0.00003 0.00118 -0.00060 0.00058 2.55822 R5 1.85537 -0.00022 0.00051 -0.00060 -0.00009 1.85529 R6 2.60602 0.00009 -0.00017 0.00028 0.00011 2.60613 R7 2.55786 0.00015 -0.00029 0.00040 0.00011 2.55797 R8 2.49653 0.00026 -0.00079 0.00059 -0.00020 2.49632 R9 2.56041 0.00006 0.00057 -0.00040 0.00018 2.56059 R10 2.49277 -0.00008 0.00001 -0.00010 -0.00009 2.49268 R11 2.53168 -0.00019 0.00075 -0.00054 0.00021 2.53189 R12 2.74729 -0.00004 -0.00027 0.00010 -0.00018 2.74712 R13 2.45493 0.00006 -0.00036 0.00027 -0.00009 2.45484 R14 2.60328 0.00003 0.00023 -0.00009 0.00014 2.60342 R15 2.18683 0.00077 -0.00064 0.00096 0.00032 2.18714 R16 2.04201 0.00001 0.00004 -0.00006 -0.00001 2.04199 R17 2.04075 0.00001 0.00004 -0.00006 -0.00002 2.04073 R18 2.86545 -0.00009 0.00061 -0.00033 0.00027 2.86573 R19 2.05078 -0.00000 -0.00003 -0.00005 -0.00007 2.05071 R20 2.06498 -0.00002 -0.00002 -0.00011 -0.00013 2.06485 R21 2.96091 -0.00007 -0.00002 0.00051 0.00049 2.96141 R22 2.77316 0.00001 -0.00022 0.00003 -0.00019 2.77298 R23 2.79467 -0.00010 -0.00023 -0.00026 -0.00050 2.79417 R24 2.77538 -0.00005 0.00008 -0.00018 -0.00010 2.77528 R25 2.98818 -0.00005 0.00011 -0.00032 -0.00021 2.98797 R26 2.54012 -0.00004 0.00042 -0.00022 0.00021 2.54033 R27 2.04340 0.00001 0.00001 -0.00001 -0.00000 2.04340 R28 2.73321 0.00006 -0.00022 0.00007 -0.00015 2.73306 R29 2.54891 0.00003 -0.00000 0.00022 0.00021 2.54913 R30 2.05731 -0.00002 0.00019 -0.00014 0.00004 2.05735 R31 2.52010 -0.00009 -0.00043 0.00023 -0.00020 2.51989 R32 2.79147 0.00006 -0.00000 0.00011 0.00011 2.79158 R33 2.04981 -0.00000 0.00002 -0.00004 -0.00002 2.04979 R34 2.57998 -0.00001 -0.00006 0.00005 -0.00001 2.57997 R35 2.04009 -0.00002 0.00010 -0.00015 -0.00004 2.04005 R36 2.78655 0.00001 -0.00011 0.00012 0.00001 2.78656 R37 2.64454 0.00003 -0.00009 0.00013 0.00004 2.64458 R38 2.64313 -0.00003 0.00035 -0.00017 0.00018 2.64331 R39 2.61390 0.00007 -0.00030 0.00026 -0.00004 2.61386 R40 2.04791 -0.00004 0.00015 -0.00021 -0.00006 2.04784 R41 2.64288 -0.00002 0.00015 -0.00009 0.00006 2.64294 R42 2.04802 -0.00003 0.00014 -0.00015 -0.00002 2.04800 R43 2.64078 0.00002 0.00001 0.00004 0.00005 2.64083 R44 2.70937 -0.00005 0.00011 -0.00018 -0.00007 2.70930 R45 2.61579 0.00005 -0.00036 0.00023 -0.00013 2.61566 R46 2.04830 -0.00004 0.00020 -0.00019 0.00001 2.04830 R47 2.04567 -0.00000 -0.00003 -0.00002 -0.00005 2.04561 A1 1.55371 0.00000 0.00027 -0.00027 0.00000 1.55371 A2 1.86872 0.00005 -0.00050 0.00071 0.00022 1.86894 A3 1.79669 0.00004 0.00094 -0.00070 0.00023 1.79693 A4 1.79595 0.00015 0.00040 -0.00024 0.00016 1.79611 A5 1.90778 0.00002 -0.00049 0.00035 -0.00013 1.90764 A6 2.09586 -0.00003 -0.00039 -0.00009 -0.00048 2.09538 A7 2.27947 0.00001 0.00090 -0.00028 0.00062 2.28009 A8 1.95489 -0.00001 0.00019 -0.00019 0.00000 1.95489 A9 1.99816 -0.00016 -0.00061 0.00041 -0.00020 1.99795 A10 2.15937 0.00008 0.00034 -0.00017 0.00017 2.15954 A11 2.12566 0.00008 0.00027 -0.00023 0.00003 2.12569 A12 1.92617 -0.00005 -0.00025 0.00019 -0.00006 1.92611 A13 2.21164 0.00008 0.00022 0.00012 0.00034 2.21197 A14 2.14537 -0.00003 0.00003 -0.00030 -0.00028 2.14510 A15 1.93119 -0.00007 -0.00016 -0.00006 -0.00022 1.93097 A16 1.88891 0.00003 0.00028 0.00014 0.00042 1.88933 A17 1.90253 0.00002 -0.00003 -0.00008 -0.00010 1.90242 A18 1.96085 0.00001 0.00018 0.00018 0.00036 1.96121 A19 1.87446 0.00003 -0.00067 0.00008 -0.00059 1.87387 A20 1.90517 -0.00001 0.00039 -0.00028 0.00011 1.90528 A21 1.97164 0.00001 -0.00065 0.00016 -0.00049 1.97115 A22 2.00598 -0.00001 0.00006 -0.00032 -0.00026 2.00572 A23 2.00629 0.00003 -0.00022 0.00048 0.00026 2.00655 A24 2.12606 -0.00002 0.00043 -0.00015 0.00028 2.12633 A25 2.10702 -0.00000 0.00071 -0.00007 0.00063 2.10765 A26 2.03315 0.00010 -0.00070 0.00016 -0.00053 2.03262 A27 2.15336 -0.00015 -0.00036 -0.00036 -0.00072 2.15264 A28 1.94642 0.00001 0.00063 -0.00024 0.00039 1.94681 A29 2.07877 0.00005 0.00003 0.00037 0.00040 2.07917 A30 2.10213 -0.00004 0.00003 0.00025 0.00028 2.10240 A31 2.09969 0.00003 0.00019 0.00010 0.00030 2.09999 A32 2.08289 -0.00001 0.00001 -0.00007 -0.00006 2.08283 A33 2.10049 -0.00002 -0.00021 -0.00002 -0.00023 2.10026 A34 2.10794 -0.00005 0.00060 -0.00046 0.00013 2.10807 A35 2.07165 0.00009 -0.00001 0.00028 0.00027 2.07192 A36 2.08746 -0.00004 -0.00058 0.00007 -0.00049 2.08697 A37 2.03461 -0.00004 0.00055 -0.00023 0.00033 2.03495 A38 2.06123 0.00004 -0.00049 0.00028 -0.00021 2.06101 A39 2.17247 0.00000 -0.00000 -0.00007 -0.00007 2.17240 A40 2.12831 0.00001 -0.00001 -0.00030 -0.00032 2.12799 A41 2.05430 -0.00012 -0.00044 -0.00010 -0.00053 2.05377 A42 2.11331 0.00012 0.00015 -0.00009 0.00007 2.11338 A43 2.10792 -0.00000 0.00029 0.00023 0.00052 2.10845 A44 2.18896 0.00011 -0.00035 0.00044 0.00009 2.18906 A45 2.02719 -0.00010 0.00008 -0.00029 -0.00021 2.02698 A46 2.14568 0.00004 -0.00014 0.00006 -0.00008 2.14560 A47 1.93068 -0.00004 0.00031 -0.00045 -0.00014 1.93054 A48 1.94093 -0.00001 0.00011 -0.00004 0.00007 1.94100 A49 1.98896 -0.00003 -0.00024 0.00020 -0.00004 1.98893 A50 2.19487 0.00006 -0.00027 0.00016 -0.00011 2.19476 A51 2.09905 -0.00003 0.00050 -0.00035 0.00014 2.09920 A52 1.93369 0.00003 -0.00036 0.00036 0.00000 1.93369 A53 2.10047 -0.00004 0.00088 -0.00063 0.00024 2.10071 A54 2.24901 0.00000 -0.00052 0.00028 -0.00024 2.24877 A55 1.99348 -0.00000 0.00013 -0.00010 0.00003 1.99351 A56 2.07775 0.00000 -0.00002 0.00001 -0.00001 2.07774 A57 2.21196 0.00000 -0.00011 0.00009 -0.00002 2.21194 A58 2.12015 0.00000 -0.00009 0.00007 -0.00002 2.12012 A59 2.08868 0.00000 -0.00003 0.00001 -0.00002 2.08866 A60 2.07435 -0.00001 0.00012 -0.00008 0.00005 2.07440 A61 2.10873 0.00000 -0.00007 0.00004 -0.00003 2.10870 A62 2.10147 0.00001 -0.00010 0.00015 0.00005 2.10152 A63 2.07299 -0.00002 0.00017 -0.00019 -0.00002 2.07297 A64 2.09040 -0.00003 0.00013 -0.00019 -0.00005 2.09035 A65 2.09881 -0.00000 0.00012 -0.00011 0.00000 2.09881 A66 2.09397 0.00003 -0.00025 0.00030 0.00005 2.09403 A67 2.09381 0.00004 -0.00020 0.00031 0.00011 2.09392 A68 2.09398 -0.00003 -0.00000 -0.00009 -0.00010 2.09388 A69 2.09539 -0.00001 0.00021 -0.00022 -0.00001 2.09538 A70 2.09038 -0.00004 0.00027 -0.00032 -0.00005 2.09033 A71 2.09353 0.00003 -0.00032 0.00035 0.00002 2.09355 A72 2.09928 0.00001 0.00005 -0.00003 0.00003 2.09931 A73 2.10870 0.00003 -0.00025 0.00023 -0.00002 2.10868 A74 2.07646 0.00000 -0.00019 0.00014 -0.00005 2.07641 A75 2.09803 -0.00003 0.00044 -0.00037 0.00007 2.09809 A76 3.14084 0.00006 -0.00015 0.00035 0.00020 3.14105 A77 3.14296 -0.00008 -0.00025 -0.00208 -0.00233 3.14063 D1 0.00893 0.00002 -0.00025 0.00020 -0.00005 0.00888 D2 3.12411 0.00002 -0.00068 0.00065 -0.00003 3.12408 D3 -0.00770 -0.00002 0.00023 -0.00016 0.00007 -0.00763 D4 3.13834 -0.00000 0.00025 -0.00011 0.00013 3.13847 D5 -0.82055 0.00006 -0.00043 0.00183 0.00139 -0.81916 D6 1.72654 0.00001 -0.00053 0.00133 0.00080 1.72734 D7 2.94907 0.00001 -0.00048 0.00109 0.00061 2.94969 D8 -0.00734 -0.00005 -0.00063 -0.00035 -0.00098 -0.00832 D9 3.13382 0.00001 0.00023 -0.00005 0.00018 3.13401 D10 0.00689 0.00003 0.00020 0.00014 0.00034 0.00723 D11 -3.13174 0.00000 0.00144 -0.00094 0.00049 -3.13125 D12 -0.00007 -0.00003 -0.00061 -0.00029 -0.00090 -0.00096 D13 3.12956 -0.00003 0.00107 -0.00106 -0.00000 3.12955 D14 0.00468 0.00005 0.00077 0.00040 0.00118 0.00586 D15 -3.13649 -0.00001 -0.00007 0.00011 0.00004 -3.13645 D16 -0.00455 0.00000 0.00026 0.00010 0.00035 -0.00419 D17 3.13422 0.00002 -0.00092 0.00113 0.00021 3.13443 D18 -3.13249 0.00000 -0.00163 0.00098 -0.00065 -3.13315 D19 0.00627 0.00002 -0.00280 0.00201 -0.00080 0.00547 D20 -0.86059 -0.00004 -0.00440 0.00057 -0.00383 -0.86442 D21 -3.01603 -0.00002 -0.00471 0.00029 -0.00443 -3.02046 D22 1.19699 -0.00004 -0.00532 0.00059 -0.00474 1.19225 D23 2.26612 -0.00004 -0.00234 -0.00039 -0.00273 2.26340 D24 0.11068 -0.00002 -0.00265 -0.00067 -0.00332 0.10736 D25 -1.95948 -0.00004 -0.00326 -0.00037 -0.00364 -1.96312 D26 -0.00753 -0.00001 0.00019 -0.00018 0.00002 -0.00751 D27 -3.12430 -0.00002 0.00061 -0.00061 0.00000 -3.12430 D28 0.00138 -0.00000 -0.00001 0.00005 0.00004 0.00142 D29 -3.14010 0.00000 -0.00032 0.00023 -0.00009 -3.14019 D30 1.15030 -0.00003 0.00136 -0.00062 0.00074 1.15104 D31 -1.35068 0.00001 0.00164 -0.00003 0.00161 -1.34907 D32 -2.65963 0.00004 0.00100 0.00039 0.00139 -2.65825 D33 -3.01953 -0.00003 0.00173 -0.00036 0.00138 -3.01816 D34 0.76267 0.00001 0.00201 0.00024 0.00225 0.76492 D35 -0.54629 0.00003 0.00136 0.00066 0.00202 -0.54426 D36 -0.92436 -0.00003 0.00189 -0.00054 0.00134 -0.92302 D37 2.85784 0.00001 0.00217 0.00005 0.00221 2.86006 D38 1.54889 0.00003 0.00152 0.00047 0.00199 1.55088 D39 -0.03521 0.00001 -0.00065 0.00023 -0.00042 -0.03563 D40 -2.56604 0.00007 -0.00007 0.00110 0.00103 -2.56501 D41 2.45426 -0.00002 -0.00117 -0.00021 -0.00137 2.45289 D42 -0.07656 0.00004 -0.00058 0.00066 0.00007 -0.07649 D43 0.09730 0.00003 -0.00026 0.00075 0.00049 0.09779 D44 2.67212 0.00003 -0.00052 0.00094 0.00042 2.67254 D45 -2.36363 -0.00002 0.00026 -0.00017 0.00009 -2.36354 D46 0.21119 -0.00003 -0.00000 0.00003 0.00002 0.21121 D47 -2.86191 0.00008 0.00307 0.00054 0.00361 -2.85830 D48 0.29560 0.00007 0.00349 -0.00001 0.00347 0.29908 D49 -0.26108 -0.00003 0.00228 -0.00029 0.00199 -0.25909 D50 2.89643 -0.00004 0.00270 -0.00084 0.00186 2.89829 D51 2.31236 -0.00000 0.00344 0.00040 0.00383 2.31619 D52 -0.81332 -0.00001 0.00385 -0.00015 0.00370 -0.80962 D53 0.04262 -0.00001 -0.00453 -0.00052 -0.00505 0.03757 D54 3.05304 -0.00001 -0.00435 -0.00021 -0.00456 3.04848 D55 -2.51451 0.00001 -0.00359 0.00019 -0.00341 -2.51792 D56 0.49591 0.00002 -0.00341 0.00050 -0.00292 0.49300 D57 1.20384 -0.00005 -0.00476 -0.00056 -0.00532 1.19852 D58 -2.06891 -0.00005 -0.00458 -0.00025 -0.00484 -2.07375 D59 -0.21106 -0.00001 -0.00056 -0.00067 -0.00123 -0.21230 D60 -2.56329 0.00001 -0.00099 -0.00010 -0.00108 -2.56437 D61 2.31106 0.00004 0.00089 -0.00007 0.00082 2.31188 D62 -0.04117 0.00006 0.00047 0.00050 0.00097 -0.04020 D63 3.13428 -0.00000 -0.00091 0.00042 -0.00047 3.13381 D64 -0.20187 0.00000 -0.00081 -0.00021 -0.00101 -0.20288 D65 -0.02339 0.00001 -0.00133 0.00098 -0.00034 -0.02373 D66 2.92364 0.00001 -0.00122 0.00034 -0.00088 2.92277 D67 -2.84957 0.00003 0.00044 -0.00012 0.00033 -2.84924 D68 0.46810 0.00000 0.00005 -0.00001 0.00006 0.46815 D69 0.48254 0.00004 0.00027 0.00059 0.00087 0.48341 D70 -2.48298 0.00001 -0.00012 0.00070 0.00060 -2.48238 D71 -0.25376 -0.00006 -0.00157 -0.00041 -0.00197 -0.25573 D72 2.69928 -0.00004 -0.00121 -0.00050 -0.00169 2.69759 D73 2.76070 0.00002 0.00332 0.00021 0.00352 2.76422 D74 -0.24527 0.00004 0.00318 -0.00012 0.00306 -0.24221 D75 -0.08889 -0.00003 0.00153 -0.00048 0.00104 -0.08785 D76 3.02475 -0.00002 0.00106 0.00001 0.00106 3.02581 D77 1.24774 0.00003 0.00128 0.00014 0.00142 1.24916 D78 -1.92180 0.00003 0.00081 0.00063 0.00144 -1.92036 D79 -2.68718 -0.00000 0.00178 -0.00059 0.00119 -2.68599 D80 0.42646 0.00000 0.00131 -0.00010 0.00121 0.42767 D81 0.00536 0.00002 -0.00018 0.00010 -0.00008 0.00528 D82 -3.13635 0.00001 0.00016 -0.00010 0.00007 -3.13628 D83 -3.14116 0.00000 -0.00019 0.00004 -0.00015 -3.14131 D84 0.00031 -0.00001 0.00015 -0.00015 -0.00000 0.00031 D85 -3.12445 -0.00002 -0.00179 -0.00064 -0.00243 -3.12688 D86 0.01710 -0.00002 -0.00184 -0.00061 -0.00245 0.01465 D87 0.01727 -0.00001 -0.00215 -0.00043 -0.00258 0.01469 D88 -3.12437 -0.00001 -0.00219 -0.00040 -0.00260 -3.12697 D89 -3.14054 0.00000 -0.00018 0.00004 -0.00014 -3.14068 D90 0.00233 -0.00000 -0.00032 0.00002 -0.00030 0.00203 D91 0.00110 -0.00000 -0.00014 0.00002 -0.00012 0.00098 D92 -3.13921 -0.00000 -0.00027 -0.00001 -0.00028 -3.13950 D93 3.14103 -0.00000 0.00018 -0.00006 0.00011 3.14115 D94 -0.00063 -0.00000 0.00013 -0.00003 0.00009 -0.00054 D95 -0.00061 0.00000 0.00013 -0.00003 0.00010 -0.00051 D96 3.14092 0.00000 0.00008 -0.00001 0.00008 3.14099 D97 -0.00075 -0.00000 0.00005 -0.00001 0.00003 -0.00072 D98 3.14152 0.00000 -0.00003 0.00001 -0.00002 3.14150 D99 3.13958 0.00000 0.00018 0.00002 0.00020 3.13978 D100 -0.00133 0.00000 0.00010 0.00004 0.00014 -0.00119 D101 -0.00010 0.00000 0.00005 0.00003 0.00008 -0.00002 D102 -3.14121 0.00000 0.00010 -0.00002 0.00009 -3.14112 D103 3.14082 0.00000 0.00013 0.00000 0.00013 3.14095 D104 -0.00029 0.00000 0.00018 -0.00004 0.00014 -0.00015 D105 0.00058 -0.00000 -0.00005 -0.00005 -0.00010 0.00048 D106 -3.14134 -0.00000 -0.00006 0.00002 -0.00005 -3.14139 D107 -3.14150 -0.00000 -0.00011 -0.00000 -0.00011 3.14158 D108 -0.00023 -0.00000 -0.00012 0.00006 -0.00006 -0.00029 D109 -0.00022 0.00000 -0.00004 0.00005 0.00001 -0.00021 D110 3.14144 0.00000 0.00001 0.00002 0.00003 3.14147 D111 -3.14149 -0.00000 -0.00003 -0.00001 -0.00004 -3.14153 D112 0.00017 -0.00000 0.00002 -0.00004 -0.00002 0.00015 Item Value Threshold Converged? Maximum Force 0.000772 0.000002 NO RMS Force 0.000071 0.000001 NO Maximum Displacement 0.013034 0.000006 NO RMS Displacement 0.002649 0.000004 NO Predicted change in Energy=-2.317785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732777 5.275695 7.317833 2 9 0 -1.126644 7.888909 3.785395 3 9 0 3.835895 9.716117 3.955019 4 8 0 3.137802 5.675892 4.876821 5 1 0 3.369614 5.430336 3.954950 6 7 0 5.326655 7.401931 0.968489 7 7 0 4.485451 6.004760 2.515081 8 7 0 4.996213 7.110905 3.108045 9 7 0 2.017730 7.546695 8.470845 10 7 0 -0.456194 9.375605 15.433063 11 6 0 4.704065 6.229645 1.233838 12 6 0 5.488478 7.929636 2.168645 13 6 0 4.934561 7.256625 4.553121 14 6 0 3.530649 6.985352 5.058241 15 6 0 2.383551 8.044059 4.919915 16 6 0 1.044878 7.523051 4.569485 17 6 0 0.090815 8.353990 4.115168 18 6 0 0.287046 9.783979 4.206410 19 6 0 1.563296 10.220554 4.191330 20 6 0 2.593011 9.395855 4.385503 21 6 0 3.042293 7.613349 6.291278 22 6 0 2.291393 6.927016 7.362412 23 6 0 1.089555 5.481670 8.894257 24 6 0 1.333335 6.743082 9.356158 25 6 0 0.942033 7.293239 10.667115 26 6 0 0.261088 6.516836 11.611561 27 6 0 -0.100441 7.047071 12.836867 28 6 0 0.217383 8.374928 13.139885 29 6 0 0.897916 9.160557 12.205765 30 6 0 1.254305 8.619740 10.982503 31 6 0 -0.154744 8.928781 14.408846 32 1 0 4.404151 5.523751 0.472649 33 1 0 5.943693 8.881229 2.399825 34 1 0 0.836523 6.469592 4.696257 35 1 0 -0.573841 10.405124 4.447926 36 1 0 3.650867 8.417046 6.691639 37 1 0 0.577975 4.667801 9.385501 38 1 0 0.008253 5.485699 11.394357 39 1 0 -0.627675 6.437540 13.561450 40 1 0 1.144230 10.189560 12.441040 41 1 0 1.781489 9.221822 10.253556 42 1 0 5.280348 8.252836 4.809301 43 1 0 5.595220 6.518135 5.013656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.242451 0.000000 3 F 5.953904 5.290960 0.000000 4 O 2.844784 4.926882 4.202437 0.000000 5 H 3.743279 5.127346 4.311072 0.981775 0.000000 6 N 7.599409 7.058129 4.061672 4.800557 4.078743 7 N 5.583473 6.054694 4.033549 2.739001 1.910046 8 N 5.633855 6.209145 2.975036 2.939647 2.487445 9 N 2.562826 5.653109 5.329616 4.203746 5.167193 10 N 9.351888 11.761290 12.259016 11.748997 12.725920 11 C 6.837658 6.577292 4.507109 4.003892 3.134343 12 C 6.903827 6.809947 3.018887 4.235476 3.731885 13 C 4.671096 6.142263 2.759329 2.414921 2.478347 14 C 3.355746 4.911918 2.960971 1.379104 1.913442 15 C 3.719859 3.692245 2.415804 2.485753 2.955508 16 C 3.616245 2.337554 3.602344 2.808342 3.187712 17 C 4.735926 1.344342 3.988316 4.127525 4.395902 18 C 5.665308 2.401471 3.558389 5.045062 5.340381 19 C 5.852809 3.582894 2.339873 4.858284 5.124925 20 C 5.129745 4.057937 1.353752 3.791612 4.063722 21 C 2.869369 4.871901 3.241843 2.400740 3.214205 22 C 1.743818 5.040165 4.666358 2.908588 3.874714 23 C 1.715014 6.066862 7.061799 4.513627 5.440410 24 C 2.543137 6.196598 6.653875 4.945651 5.919695 25 C 3.989166 7.210570 7.700456 6.400369 7.376769 26 C 4.705572 8.065808 9.035336 7.371527 8.334694 27 C 6.079325 9.148275 10.075008 8.702223 9.671793 28 C 6.767418 9.463039 9.962640 9.170162 10.147424 29 C 6.299288 8.753203 8.775830 8.418635 9.386150 30 C 4.984113 7.615865 7.566518 7.035138 8.002084 31 C 8.196965 10.718379 11.217290 10.596304 11.573425 32 H 7.352165 6.867165 5.479576 4.585141 3.633925 33 H 7.410701 7.272838 2.749269 4.927750 4.577440 34 H 3.016840 2.588080 4.481695 2.440994 2.836572 35 H 6.314102 2.660051 4.490374 6.027096 6.367290 36 H 3.733534 5.616921 3.034948 3.327270 4.060666 37 H 2.445067 6.681500 8.098746 5.281776 6.153503 38 H 4.431267 8.059759 9.375022 7.232463 8.163737 39 H 6.775276 9.895792 11.088555 9.496405 10.453594 40 H 7.123180 9.239591 8.915254 9.031331 9.980795 41 H 4.918614 7.216024 6.643530 6.581982 7.521300 42 H 5.267007 6.498490 2.226530 3.351970 3.513877 43 H 4.665979 6.969298 3.800399 2.601346 2.693972 6 7 8 9 10 6 N 0.000000 7 N 2.247590 0.000000 8 N 2.184397 1.355005 0.000000 9 N 8.200932 6.628600 6.149870 0.000000 10 N 15.702249 14.235754 13.666151 7.611681 0.000000 11 C 1.353619 1.319072 2.091560 7.831047 15.431894 12 C 1.320996 2.198005 1.339820 7.204892 14.607352 13 C 3.608939 2.433613 1.453713 4.892914 12.325723 14 C 4.486117 2.888056 2.442725 3.774904 11.368605 15 C 4.968698 3.789452 3.313556 3.604206 10.971027 16 C 5.596022 4.285245 4.233051 4.020896 11.122162 17 C 6.182397 5.233735 5.159699 4.830802 11.377067 18 C 6.446390 5.896583 5.525214 5.117237 11.258637 19 C 5.700369 5.396454 4.756926 5.066585 11.452897 20 C 4.808797 4.310375 3.553630 4.521102 11.460656 21 C 5.796127 4.350853 3.768716 2.409292 9.945713 22 C 7.093702 5.400098 5.044750 1.299045 8.870188 23 C 9.190115 7.245662 7.169144 2.303284 7.765826 24 C 9.313092 7.568440 7.251958 1.377669 6.860129 25 C 10.644251 8.981739 8.579578 2.458651 5.385680 26 C 11.820252 10.042580 9.751109 3.743060 4.826068 27 C 13.055179 11.342666 10.983166 4.878363 3.505548 28 C 13.236097 11.692756 11.183594 5.072194 2.591086 29 C 12.205854 10.804574 10.186542 4.219972 3.506467 30 C 10.878767 9.432691 8.847912 2.835960 4.827486 31 C 14.595211 13.097440 12.551698 6.472222 1.157387 32 H 2.150449 2.099883 3.132875 8.588275 16.194868 33 H 2.148902 3.227046 2.129165 7.351969 14.528188 34 H 5.909890 4.276479 4.498524 4.099137 11.197993 35 H 7.479405 6.978218 6.608530 5.574113 11.033902 36 H 6.049229 4.894822 4.044516 2.567143 9.705632 37 H 10.043482 8.016140 8.055808 3.346270 7.733430 38 H 11.859851 9.957724 9.807345 4.102758 5.626565 39 H 13.963050 12.180050 11.889290 5.843172 3.487774 40 H 12.525293 11.278340 10.555599 4.848730 3.489424 41 H 10.104092 8.805957 8.114724 2.457624 5.644304 42 H 3.934211 3.308950 2.068577 4.954818 12.125710 43 H 4.149288 2.781729 2.083635 5.080210 12.383409 11 12 13 14 15 11 C 0.000000 12 C 2.092638 0.000000 13 C 3.482163 2.538798 0.000000 14 C 4.071125 3.615872 1.516477 0.000000 15 C 4.718480 4.150079 2.694855 1.567108 0.000000 16 C 5.117528 5.067043 3.898831 2.589799 1.478612 17 C 5.839262 5.753590 4.985769 3.820343 2.449554 18 C 6.401526 5.886083 5.301615 4.367939 2.816336 19 C 5.876950 4.974597 4.503465 3.884398 2.437373 20 C 4.941096 3.930393 3.176045 2.672502 1.468613 21 C 5.500347 4.804160 2.594054 1.467396 1.581166 22 C 6.623197 6.180762 3.871317 2.616938 2.687390 23 C 8.503303 8.401007 6.064652 4.789052 4.902617 24 C 8.808946 8.386506 6.025091 4.833113 4.740859 25 C 10.211309 9.659149 7.302229 6.185079 5.972605 26 C 11.292461 10.885325 8.497660 7.338635 7.184385 27 C 12.584981 12.075840 9.696165 8.584618 8.357172 28 C 12.902965 12.179936 9.860775 8.844299 8.507036 29 C 11.977488 11.105504 8.859031 7.921484 7.519128 30 C 10.613665 9.802478 7.532551 6.553614 6.193672 31 C 14.299448 13.515427 11.217506 10.236838 9.862326 32 H 1.080575 3.136949 4.464801 4.891517 5.496632 33 H 3.150731 1.079906 2.879995 4.060087 4.441433 34 H 5.196518 5.491924 4.175384 2.766832 2.218617 35 H 7.457967 6.933605 6.345598 5.377189 3.813603 36 H 5.973403 4.906308 2.750946 2.175360 2.210026 37 H 9.268958 9.318563 7.002411 5.728395 5.882234 38 H 11.217854 11.005429 8.614360 7.402878 7.355653 39 H 13.432822 13.016516 10.618821 9.481368 9.291098 40 H 12.407849 11.379888 9.229733 8.394502 7.918737 41 H 9.942328 8.987619 6.804324 5.920529 5.495209 42 H 4.148414 2.668490 1.085188 2.174841 2.906417 43 H 3.894150 3.177706 1.092671 2.117247 3.556972 16 17 18 19 20 16 C 0.000000 17 C 1.344284 0.000000 18 C 2.412039 1.446272 0.000000 19 C 2.772775 2.378669 1.348940 0.000000 20 C 2.436793 2.723885 2.345248 1.333471 0.000000 21 C 2.638634 3.741019 4.080404 3.659881 2.647859 22 C 3.116006 4.174133 4.705315 4.629609 3.879191 23 C 4.782560 5.664573 6.413252 6.693204 6.157117 24 C 4.858374 5.621998 6.071383 6.230662 5.773336 25 C 6.102825 6.691620 6.955106 7.133789 6.826813 26 C 7.156649 7.720106 8.093897 8.394827 8.120501 27 C 8.359899 8.821148 9.062318 9.358650 9.175894 28 C 8.652294 9.025629 9.044184 9.235500 9.128258 29 C 7.811261 8.170663 8.046832 8.111566 8.005324 30 C 6.509484 6.970267 6.943089 6.984133 6.776053 31 C 10.011403 10.312637 10.247743 10.441168 10.403639 32 H 5.662684 6.315305 7.002933 6.630159 5.795158 33 H 5.527247 6.121811 6.006360 4.918451 3.928719 34 H 1.081323 2.108246 3.395149 3.853942 3.427074 35 H 3.307775 2.181661 1.088704 2.160385 3.324375 36 H 3.477634 4.395014 4.400018 3.723190 2.719446 37 H 5.618225 6.449939 7.285802 7.667030 7.170415 38 H 7.197518 7.824353 8.379709 8.759030 8.431745 39 H 9.210385 9.665467 9.977582 10.339764 10.164765 40 H 8.311528 8.590643 8.289052 8.260405 8.223175 41 H 5.978050 6.425832 6.254387 6.147818 5.926457 42 H 4.304568 5.236727 5.257465 4.250915 2.950912 43 H 4.681106 5.871637 6.284433 5.535390 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477238 0.000000 23 C 3.890083 2.424869 0.000000 24 C 3.615439 2.219624 1.365262 0.000000 25 C 4.864311 3.588308 2.539010 1.474584 0.000000 26 C 6.102694 4.727120 3.023520 2.507538 1.399453 27 C 7.283007 5.975361 4.405763 3.776699 2.419747 28 C 7.447385 6.306914 5.211236 4.269058 2.794595 29 C 6.478686 5.512582 4.953486 3.762185 2.419973 30 C 5.120285 4.128671 3.772983 2.484571 1.398781 31 C 8.823056 7.722880 6.621295 5.702746 4.228294 32 H 6.330681 7.341780 9.050514 9.478050 10.910751 33 H 5.016876 6.464171 8.791889 8.614967 9.792160 34 H 2.952574 3.071525 4.320095 4.694284 6.028323 35 H 4.926295 5.366659 6.839382 6.413940 7.117585 36 H 1.084703 2.125628 4.475297 3.908040 4.940156 37 H 4.931870 3.483209 1.079545 2.208670 2.944147 38 H 6.306641 4.852495 2.723918 2.736989 2.160562 39 H 8.228402 6.869398 5.064115 4.650096 3.401967 40 H 6.932466 6.144317 5.894649 4.629305 3.402406 41 H 4.458303 3.726238 4.039208 2.674008 2.143630 42 H 2.759364 4.148497 6.475259 6.207430 7.352265 43 H 3.057654 4.074201 6.036087 6.088645 7.363053 26 27 28 29 30 26 C 0.000000 27 C 1.383194 0.000000 28 C 2.406281 1.398583 0.000000 29 C 2.783503 2.421122 1.397468 0.000000 30 C 2.409233 2.783396 2.406125 1.384148 0.000000 31 C 3.716880 2.452529 1.433700 2.452626 3.717627 32 H 11.925878 13.247104 13.642475 12.774430 11.400163 33 H 11.078739 12.199489 12.181784 11.031516 9.783716 34 H 6.939366 8.214677 8.678047 7.977329 6.656919 35 H 8.193508 9.048479 8.960909 7.993691 7.016439 36 H 6.269533 7.328914 7.305509 6.207829 4.918954 37 H 2.911133 4.246541 5.288499 5.314237 4.315746 38 H 1.083673 2.128505 3.382047 3.867100 3.397717 39 H 2.144354 1.083755 2.155299 3.402959 3.867146 40 H 3.867412 3.403105 2.154140 1.083915 2.145642 41 H 3.387145 3.865838 3.390362 2.143730 1.082492 42 H 8.630030 9.739024 9.749213 8.645077 7.379165 43 H 8.484417 9.691386 9.919900 8.987408 7.673815 31 32 33 34 35 31 C 0.000000 32 H 15.053084 0.000000 33 H 13.468845 4.166156 0.000000 34 H 10.067999 5.609051 6.096949 0.000000 35 H 10.078451 8.025649 6.999659 4.187983 0.000000 36 H 8.619735 6.900321 4.887963 3.961649 5.180238 37 H 6.627732 9.737105 9.764404 5.030140 7.656579 38 H 4.579141 11.773236 11.298703 6.820456 8.531851 39 H 2.673580 14.052438 13.180909 8.985352 9.939867 40 H 2.673791 13.252896 11.205916 8.597355 8.178515 41 H 4.593616 10.780549 8.895000 6.273062 6.375981 42 H 11.052076 5.198286 2.576912 4.789606 6.247757 43 H 11.275766 4.798769 3.540870 4.769518 7.313416 36 37 38 39 40 36 H 0.000000 37 H 5.545846 0.000000 38 H 6.631515 2.242553 0.000000 39 H 8.331787 4.692987 2.450857 0.000000 40 H 6.517718 6.336149 4.950989 4.297979 0.000000 41 H 4.102376 4.789685 4.290036 4.949592 2.475419 42 H 2.495069 7.477059 8.877781 10.714484 8.893920 43 H 3.194057 6.907208 8.543622 10.573349 9.405143 41 42 43 41 H 0.000000 42 H 6.543765 0.000000 43 H 7.022181 1.774851 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203911 0.0637947 0.0616371 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5474499403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.003184 -0.001198 0.000694 Rot= 1.000000 0.000021 0.000019 -0.000082 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2673 2475. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3398 2653. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11958966 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012548 -0.000055247 0.000049816 2 9 -0.000190957 -0.000133585 -0.000049212 3 9 -0.000143826 -0.000077505 0.000081372 4 8 -0.000039611 -0.000031239 -0.000261401 5 1 -0.000013263 0.000012700 0.000191638 6 7 -0.000017551 -0.000000703 -0.000273941 7 7 0.000023282 0.000124010 -0.000033342 8 7 0.000176204 0.000011783 -0.000173060 9 7 -0.000014239 0.000039811 0.000070964 10 7 -0.000047319 0.000141984 0.000329845 11 6 -0.000054487 -0.000222443 0.000045636 12 6 -0.000135721 0.000061448 0.000455065 13 6 -0.000184485 0.000035775 0.000015809 14 6 0.000288396 0.000058828 -0.000020861 15 6 -0.000157789 -0.000029148 0.000237392 16 6 -0.000030424 0.000103373 -0.000026844 17 6 0.000285971 0.000080458 0.000031082 18 6 -0.000070451 0.000012515 0.000048284 19 6 -0.000001250 -0.000010683 -0.000055939 20 6 0.000223055 0.000055017 -0.000117265 21 6 -0.000087810 -0.000017319 -0.000108686 22 6 0.000031225 -0.000062777 -0.000030351 23 6 -0.000001310 0.000078219 -0.000016101 24 6 0.000011626 -0.000006264 0.000005774 25 6 0.000034800 0.000084431 0.000003341 26 6 0.000019882 -0.000024532 -0.000101293 27 6 -0.000038264 0.000069308 0.000149475 28 6 0.000029296 -0.000063050 -0.000012454 29 6 -0.000005990 0.000132603 0.000117719 30 6 -0.000022126 -0.000197038 -0.000088403 31 6 0.000008127 -0.000151841 -0.000367646 32 1 0.000002287 -0.000002751 -0.000017861 33 1 0.000030603 -0.000009801 0.000024606 34 1 -0.000007544 -0.000014202 -0.000016406 35 1 0.000045060 0.000010860 0.000005520 36 1 0.000003823 0.000031619 -0.000029866 37 1 0.000011736 -0.000020717 -0.000039919 38 1 -0.000005971 0.000017637 0.000008933 39 1 0.000013902 0.000005215 -0.000024484 40 1 -0.000002488 -0.000038396 -0.000016291 41 1 0.000004682 0.000021690 0.000000799 42 1 0.000017465 -0.000008415 0.000009388 43 1 0.000024002 -0.000011628 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455065 RMS 0.000107771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359111 RMS 0.000052794 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= -2.23D-06 DEPred=-2.32D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9188D-02 Trust test= 9.61D-01 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00177 0.00605 0.01063 0.01100 0.01151 Eigenvalues --- 0.01445 0.01537 0.01654 0.01685 0.01765 Eigenvalues --- 0.01803 0.01847 0.01969 0.01987 0.02048 Eigenvalues --- 0.02113 0.02124 0.02138 0.02174 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02312 0.02399 0.02429 0.02494 0.02507 Eigenvalues --- 0.02553 0.02579 0.02657 0.02910 0.03495 Eigenvalues --- 0.04243 0.04660 0.05535 0.05765 0.06520 Eigenvalues --- 0.08494 0.09171 0.09291 0.11002 0.12900 Eigenvalues --- 0.12973 0.15827 0.15932 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16110 Eigenvalues --- 0.16783 0.17645 0.17871 0.20384 0.21019 Eigenvalues --- 0.22032 0.22964 0.22988 0.23159 0.23341 Eigenvalues --- 0.23889 0.24148 0.24301 0.24586 0.24670 Eigenvalues --- 0.24947 0.24991 0.25001 0.25910 0.26826 Eigenvalues --- 0.29658 0.30330 0.30514 0.31212 0.31526 Eigenvalues --- 0.33236 0.33379 0.34437 0.34570 0.35004 Eigenvalues --- 0.35226 0.35254 0.35351 0.35374 0.35448 Eigenvalues --- 0.35474 0.35532 0.35682 0.35755 0.35815 Eigenvalues --- 0.35939 0.36018 0.36123 0.40344 0.42130 Eigenvalues --- 0.42329 0.42749 0.43284 0.46015 0.46355 Eigenvalues --- 0.47059 0.47977 0.48260 0.48940 0.49595 Eigenvalues --- 0.50329 0.51507 0.51969 0.52722 0.54540 Eigenvalues --- 0.55362 0.55944 0.58198 0.59211 0.61446 Eigenvalues --- 0.64765 0.66672 1.34412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.16060901D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04135 0.25475 -0.16426 -0.10555 -0.05268 RFO-DIIS coefs: -0.13162 0.08413 0.05483 0.01904 Iteration 1 RMS(Cart)= 0.00177681 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29534 0.00001 0.00018 -0.00002 0.00016 3.29550 R2 3.24091 -0.00003 0.00003 -0.00010 -0.00007 3.24084 R3 2.54044 0.00023 -0.00054 0.00054 0.00000 2.54044 R4 2.55822 -0.00018 0.00060 -0.00051 0.00009 2.55831 R5 1.85529 -0.00019 0.00002 -0.00029 -0.00027 1.85502 R6 2.60613 0.00004 0.00013 0.00001 0.00015 2.60628 R7 2.55797 0.00012 0.00002 0.00018 0.00020 2.55817 R8 2.49632 0.00031 -0.00037 0.00055 0.00018 2.49650 R9 2.56059 -0.00002 0.00022 -0.00017 0.00005 2.56064 R10 2.49268 -0.00005 -0.00006 -0.00003 -0.00009 2.49259 R11 2.53189 -0.00024 0.00035 -0.00049 -0.00014 2.53176 R12 2.74712 -0.00002 -0.00014 0.00009 -0.00005 2.74707 R13 2.45484 0.00008 -0.00013 0.00015 0.00003 2.45487 R14 2.60342 -0.00002 0.00024 -0.00016 0.00008 2.60349 R15 2.18714 0.00036 0.00023 0.00014 0.00037 2.18751 R16 2.04199 0.00001 -0.00003 0.00004 0.00001 2.04200 R17 2.04073 0.00001 -0.00003 0.00002 -0.00001 2.04071 R18 2.86573 -0.00013 0.00033 -0.00035 -0.00002 2.86571 R19 2.05071 0.00000 -0.00003 -0.00001 -0.00004 2.05066 R20 2.06485 0.00002 -0.00017 0.00012 -0.00005 2.06480 R21 2.96141 -0.00000 -0.00026 0.00053 0.00027 2.96167 R22 2.77298 0.00001 -0.00006 0.00002 -0.00003 2.77294 R23 2.79417 -0.00005 -0.00011 -0.00011 -0.00022 2.79396 R24 2.77528 -0.00000 0.00008 0.00002 0.00010 2.77538 R25 2.98797 -0.00004 -0.00028 -0.00020 -0.00048 2.98749 R26 2.54033 -0.00008 0.00020 -0.00021 0.00000 2.54033 R27 2.04340 0.00001 -0.00002 0.00003 0.00002 2.04342 R28 2.73306 0.00002 0.00012 -0.00006 0.00006 2.73312 R29 2.54913 0.00002 -0.00010 0.00010 0.00000 2.54913 R30 2.05735 -0.00003 0.00005 -0.00008 -0.00004 2.05732 R31 2.51989 0.00001 -0.00041 0.00022 -0.00019 2.51970 R32 2.79158 0.00003 0.00005 0.00003 0.00008 2.79165 R33 2.04979 0.00001 -0.00005 0.00005 0.00000 2.04979 R34 2.57997 -0.00001 -0.00003 0.00001 -0.00002 2.57995 R35 2.04005 -0.00001 -0.00001 -0.00003 -0.00004 2.04001 R36 2.78656 0.00000 -0.00002 0.00003 0.00001 2.78657 R37 2.64458 -0.00000 0.00005 -0.00002 0.00003 2.64461 R38 2.64331 -0.00010 0.00030 -0.00032 -0.00001 2.64330 R39 2.61386 0.00010 -0.00018 0.00026 0.00008 2.61394 R40 2.04784 -0.00002 -0.00003 -0.00004 -0.00007 2.04778 R41 2.64294 -0.00006 0.00014 -0.00016 -0.00002 2.64292 R42 2.04800 -0.00003 0.00002 -0.00007 -0.00005 2.04795 R43 2.64083 -0.00000 0.00006 -0.00003 0.00003 2.64087 R44 2.70930 -0.00003 -0.00004 -0.00004 -0.00008 2.70922 R45 2.61566 0.00010 -0.00025 0.00029 0.00004 2.61570 R46 2.04830 -0.00004 0.00006 -0.00012 -0.00006 2.04824 R47 2.04561 0.00001 -0.00007 0.00006 -0.00001 2.04560 A1 1.55371 -0.00002 0.00019 -0.00021 -0.00002 1.55369 A2 1.86894 0.00004 -0.00006 0.00025 0.00018 1.86912 A3 1.79693 -0.00004 0.00027 -0.00017 0.00009 1.79702 A4 1.79611 0.00009 0.00002 0.00020 0.00022 1.79633 A5 1.90764 0.00006 -0.00009 0.00006 -0.00003 1.90762 A6 2.09538 -0.00000 -0.00052 0.00032 -0.00020 2.09518 A7 2.28009 -0.00006 0.00062 -0.00039 0.00023 2.28032 A8 1.95489 -0.00001 0.00003 -0.00005 -0.00002 1.95487 A9 1.99795 -0.00009 -0.00009 -0.00015 -0.00024 1.99771 A10 2.15954 0.00003 0.00014 -0.00002 0.00012 2.15966 A11 2.12569 0.00005 -0.00005 0.00017 0.00012 2.12582 A12 1.92611 -0.00003 -0.00010 0.00006 -0.00005 1.92606 A13 2.21197 0.00003 0.00027 -0.00002 0.00025 2.21223 A14 2.14510 -0.00001 -0.00017 -0.00004 -0.00021 2.14489 A15 1.93097 -0.00004 -0.00028 0.00029 0.00000 1.93098 A16 1.88933 0.00002 0.00035 -0.00013 0.00023 1.88956 A17 1.90242 -0.00000 -0.00000 -0.00016 -0.00016 1.90226 A18 1.96121 -0.00001 0.00037 -0.00023 0.00014 1.96136 A19 1.87387 0.00004 -0.00059 0.00043 -0.00016 1.87371 A20 1.90528 -0.00001 0.00014 -0.00020 -0.00007 1.90522 A21 1.97115 0.00002 -0.00039 0.00025 -0.00014 1.97102 A22 2.00572 -0.00000 -0.00010 -0.00014 -0.00025 2.00547 A23 2.00655 0.00001 -0.00004 0.00014 0.00010 2.00665 A24 2.12633 -0.00002 0.00024 -0.00003 0.00021 2.12654 A25 2.10765 -0.00001 0.00054 -0.00023 0.00031 2.10796 A26 2.03262 0.00007 -0.00019 -0.00001 -0.00020 2.03242 A27 2.15264 -0.00010 -0.00052 -0.00013 -0.00065 2.15198 A28 1.94681 -0.00001 0.00017 -0.00014 0.00003 1.94684 A29 2.07917 0.00005 0.00021 0.00030 0.00051 2.07968 A30 2.10240 -0.00002 0.00018 0.00011 0.00029 2.10269 A31 2.09999 0.00002 0.00034 -0.00009 0.00026 2.10025 A32 2.08283 0.00000 -0.00017 0.00010 -0.00008 2.08275 A33 2.10026 -0.00002 -0.00017 -0.00000 -0.00017 2.10008 A34 2.10807 -0.00008 0.00035 -0.00042 -0.00007 2.10800 A35 2.07192 0.00007 0.00016 0.00015 0.00031 2.07223 A36 2.08697 0.00002 -0.00052 0.00022 -0.00029 2.08668 A37 2.03495 -0.00003 -0.00019 -0.00002 -0.00020 2.03475 A38 2.06101 0.00005 -0.00009 0.00026 0.00018 2.06119 A39 2.17240 -0.00002 0.00022 -0.00021 0.00002 2.17242 A40 2.12799 -0.00001 0.00055 -0.00034 0.00021 2.12820 A41 2.05377 -0.00006 -0.00030 0.00009 -0.00021 2.05356 A42 2.11338 0.00006 0.00037 -0.00017 0.00021 2.11358 A43 2.10845 -0.00000 -0.00014 0.00015 0.00002 2.10846 A44 2.18906 0.00007 -0.00016 0.00026 0.00011 2.18917 A45 2.02698 -0.00007 -0.00013 -0.00011 -0.00024 2.02674 A46 2.14560 0.00003 0.00002 0.00015 0.00018 2.14577 A47 1.93054 -0.00004 0.00028 -0.00047 -0.00018 1.93036 A48 1.94100 0.00000 0.00006 -0.00007 -0.00001 1.94099 A49 1.98893 -0.00001 -0.00016 0.00014 -0.00002 1.98891 A50 2.19476 0.00005 -0.00018 0.00018 0.00001 2.19477 A51 2.09920 -0.00005 0.00033 -0.00031 0.00002 2.09922 A52 1.93369 0.00005 -0.00021 0.00027 0.00006 1.93375 A53 2.10071 -0.00007 0.00045 -0.00052 -0.00007 2.10065 A54 2.24877 0.00002 -0.00025 0.00025 0.00000 2.24877 A55 1.99351 -0.00001 0.00014 -0.00015 -0.00000 1.99350 A56 2.07774 -0.00000 0.00003 -0.00002 0.00000 2.07774 A57 2.21194 0.00002 -0.00017 0.00017 0.00000 2.21194 A58 2.12012 0.00002 -0.00014 0.00015 0.00001 2.12013 A59 2.08866 -0.00000 0.00002 -0.00002 -0.00000 2.08866 A60 2.07440 -0.00002 0.00012 -0.00013 -0.00000 2.07439 A61 2.10870 0.00001 -0.00007 0.00008 0.00000 2.10870 A62 2.10152 0.00000 0.00005 0.00000 0.00005 2.10157 A63 2.07297 -0.00002 0.00002 -0.00008 -0.00006 2.07291 A64 2.09035 -0.00002 -0.00004 -0.00003 -0.00007 2.09028 A65 2.09881 -0.00000 -0.00002 -0.00002 -0.00004 2.09878 A66 2.09403 0.00002 0.00006 0.00005 0.00011 2.09413 A67 2.09392 0.00001 0.00012 0.00000 0.00012 2.09404 A68 2.09388 -0.00000 -0.00012 0.00006 -0.00006 2.09382 A69 2.09538 -0.00001 -0.00001 -0.00006 -0.00006 2.09532 A70 2.09033 -0.00003 -0.00003 -0.00009 -0.00012 2.09021 A71 2.09355 0.00002 0.00002 0.00008 0.00011 2.09366 A72 2.09931 0.00000 0.00000 0.00000 0.00001 2.09931 A73 2.10868 0.00003 -0.00010 0.00017 0.00007 2.10874 A74 2.07641 0.00000 -0.00000 0.00002 0.00002 2.07643 A75 2.09809 -0.00003 0.00010 -0.00018 -0.00009 2.09801 A76 3.14105 0.00004 0.00050 0.00000 0.00050 3.14154 A77 3.14063 0.00008 0.00031 0.00137 0.00168 3.14231 D1 0.00888 0.00002 0.00042 -0.00034 0.00008 0.00896 D2 3.12408 0.00002 0.00001 0.00034 0.00035 3.12443 D3 -0.00763 -0.00002 -0.00042 0.00033 -0.00008 -0.00772 D4 3.13847 -0.00000 -0.00008 0.00016 0.00007 3.13855 D5 -0.81916 0.00004 0.00105 0.00063 0.00167 -0.81748 D6 1.72734 0.00003 0.00077 0.00074 0.00151 1.72885 D7 2.94969 0.00001 0.00067 0.00050 0.00117 2.95086 D8 -0.00832 0.00002 0.00026 -0.00045 -0.00019 -0.00850 D9 3.13401 -0.00000 -0.00010 0.00016 0.00006 3.13407 D10 0.00723 -0.00001 -0.00007 0.00020 0.00013 0.00736 D11 -3.13125 -0.00002 0.00015 -0.00032 -0.00018 -3.13142 D12 -0.00096 0.00002 0.00028 -0.00035 -0.00007 -0.00103 D13 3.12955 -0.00000 0.00090 -0.00116 -0.00026 3.12929 D14 0.00586 -0.00003 -0.00034 0.00051 0.00016 0.00602 D15 -3.13645 -0.00000 0.00001 -0.00010 -0.00008 -3.13653 D16 -0.00419 -0.00001 -0.00014 0.00010 -0.00004 -0.00423 D17 3.13443 0.00000 -0.00034 0.00059 0.00025 3.13469 D18 -3.13315 0.00002 -0.00083 0.00101 0.00018 -3.13297 D19 0.00547 0.00003 -0.00103 0.00151 0.00048 0.00595 D20 -0.86442 -0.00003 -0.00305 0.00001 -0.00303 -0.86745 D21 -3.02046 -0.00000 -0.00357 0.00020 -0.00336 -3.02382 D22 1.19225 0.00000 -0.00393 0.00061 -0.00332 1.18893 D23 2.26340 -0.00005 -0.00229 -0.00098 -0.00327 2.26012 D24 0.10736 -0.00003 -0.00281 -0.00079 -0.00360 0.10376 D25 -1.96312 -0.00003 -0.00318 -0.00039 -0.00356 -1.96668 D26 -0.00751 -0.00001 -0.00030 0.00024 -0.00005 -0.00757 D27 -3.12430 -0.00002 0.00009 -0.00040 -0.00031 -3.12461 D28 0.00142 -0.00000 -0.00004 0.00002 -0.00001 0.00141 D29 -3.14019 0.00000 -0.00004 0.00005 0.00001 -3.14018 D30 1.15104 -0.00001 -0.00005 -0.00005 -0.00010 1.15095 D31 -1.34907 -0.00000 0.00040 -0.00013 0.00027 -1.34880 D32 -2.65825 0.00003 0.00009 0.00026 0.00034 -2.65791 D33 -3.01816 -0.00002 0.00046 -0.00017 0.00029 -3.01786 D34 0.76492 -0.00001 0.00091 -0.00025 0.00066 0.76558 D35 -0.54426 0.00002 0.00060 0.00014 0.00073 -0.54353 D36 -0.92302 -0.00002 0.00047 -0.00028 0.00019 -0.92282 D37 2.86006 -0.00001 0.00092 -0.00036 0.00056 2.86062 D38 1.55088 0.00003 0.00060 0.00003 0.00063 1.55151 D39 -0.03563 -0.00001 -0.00041 -0.00021 -0.00062 -0.03624 D40 -2.56501 0.00004 0.00052 0.00035 0.00086 -2.56414 D41 2.45289 -0.00001 -0.00096 0.00001 -0.00095 2.45194 D42 -0.07649 0.00003 -0.00003 0.00056 0.00053 -0.07596 D43 0.09779 0.00004 0.00018 0.00055 0.00073 0.09852 D44 2.67254 0.00003 -0.00027 0.00070 0.00043 2.67298 D45 -2.36354 -0.00001 0.00016 0.00021 0.00036 -2.36317 D46 0.21121 -0.00002 -0.00029 0.00036 0.00007 0.21128 D47 -2.85830 0.00005 0.00187 0.00025 0.00212 -2.85618 D48 0.29908 0.00004 0.00191 -0.00025 0.00165 0.30073 D49 -0.25909 -0.00002 0.00083 -0.00025 0.00058 -0.25851 D50 2.89829 -0.00004 0.00086 -0.00075 0.00012 2.89840 D51 2.31619 -0.00000 0.00179 0.00022 0.00202 2.31821 D52 -0.80962 -0.00001 0.00183 -0.00028 0.00155 -0.80806 D53 0.03757 -0.00000 -0.00230 -0.00039 -0.00269 0.03488 D54 3.04848 -0.00000 -0.00271 0.00015 -0.00256 3.04592 D55 -2.51792 0.00002 -0.00132 0.00010 -0.00122 -2.51914 D56 0.49300 0.00002 -0.00173 0.00064 -0.00109 0.49191 D57 1.19852 -0.00003 -0.00231 -0.00045 -0.00275 1.19577 D58 -2.07375 -0.00003 -0.00272 0.00009 -0.00263 -2.07638 D59 -0.21230 -0.00001 -0.00012 -0.00060 -0.00072 -0.21301 D60 -2.56437 0.00001 -0.00062 -0.00006 -0.00068 -2.56505 D61 2.31188 0.00002 0.00093 -0.00015 0.00078 2.31265 D62 -0.04020 0.00004 0.00043 0.00038 0.00081 -0.03939 D63 3.13381 -0.00000 -0.00054 0.00017 -0.00036 3.13345 D64 -0.20288 0.00000 -0.00053 -0.00006 -0.00059 -0.20347 D65 -0.02373 0.00001 -0.00057 0.00068 0.00012 -0.02361 D66 2.92277 0.00001 -0.00057 0.00045 -0.00011 2.92265 D67 -2.84924 0.00001 0.00088 -0.00019 0.00070 -2.84854 D68 0.46815 0.00000 0.00111 -0.00040 0.00072 0.46887 D69 0.48341 0.00002 0.00085 0.00010 0.00097 0.48438 D70 -2.48238 0.00001 0.00108 -0.00010 0.00099 -2.48139 D71 -0.25573 -0.00002 -0.00185 0.00032 -0.00153 -0.25726 D72 2.69759 -0.00001 -0.00214 0.00059 -0.00153 2.69606 D73 2.76422 0.00001 0.00179 -0.00008 0.00172 2.76594 D74 -0.24221 0.00002 0.00228 -0.00066 0.00162 -0.24059 D75 -0.08785 -0.00003 0.00006 -0.00041 -0.00035 -0.08820 D76 3.02581 -0.00003 -0.00038 0.00032 -0.00006 3.02575 D77 1.24916 0.00003 -0.00004 0.00015 0.00011 1.24927 D78 -1.92036 0.00003 -0.00048 0.00088 0.00039 -1.91997 D79 -2.68599 -0.00000 0.00054 -0.00054 0.00000 -2.68599 D80 0.42767 0.00000 0.00010 0.00019 0.00029 0.42796 D81 0.00528 0.00001 0.00035 -0.00028 0.00007 0.00536 D82 -3.13628 0.00001 0.00036 -0.00031 0.00005 -3.13623 D83 -3.14131 -0.00000 -0.00002 -0.00008 -0.00010 -3.14141 D84 0.00031 -0.00001 -0.00001 -0.00012 -0.00012 0.00018 D85 -3.12688 -0.00002 -0.00099 -0.00053 -0.00152 -3.12840 D86 0.01465 -0.00001 -0.00104 -0.00044 -0.00148 0.01317 D87 0.01469 -0.00001 -0.00100 -0.00050 -0.00150 0.01319 D88 -3.12697 -0.00001 -0.00105 -0.00041 -0.00146 -3.12842 D89 -3.14068 0.00000 -0.00009 0.00005 -0.00004 -3.14072 D90 0.00203 -0.00000 -0.00018 0.00004 -0.00014 0.00189 D91 0.00098 -0.00000 -0.00004 -0.00004 -0.00008 0.00090 D92 -3.13950 -0.00000 -0.00013 -0.00005 -0.00018 -3.13968 D93 3.14115 -0.00000 0.00009 -0.00008 0.00002 3.14116 D94 -0.00054 -0.00000 0.00004 -0.00001 0.00003 -0.00051 D95 -0.00051 0.00000 0.00005 0.00001 0.00006 -0.00045 D96 3.14099 0.00000 -0.00001 0.00007 0.00007 3.14106 D97 -0.00072 0.00000 0.00002 0.00005 0.00007 -0.00065 D98 3.14150 0.00000 -0.00004 0.00002 -0.00001 3.14149 D99 3.13978 0.00000 0.00010 0.00006 0.00016 3.13994 D100 -0.00119 0.00000 0.00005 0.00004 0.00009 -0.00111 D101 -0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00005 D102 -3.14112 -0.00001 0.00002 -0.00014 -0.00011 -3.14123 D103 3.14095 0.00000 0.00006 -0.00001 0.00005 3.14100 D104 -0.00015 -0.00000 0.00007 -0.00011 -0.00004 -0.00018 D105 0.00048 0.00000 -0.00000 0.00001 0.00001 0.00049 D106 -3.14139 0.00000 -0.00001 0.00000 -0.00001 -3.14139 D107 3.14158 0.00001 -0.00002 0.00011 0.00009 -3.14151 D108 -0.00029 0.00000 -0.00002 0.00010 0.00008 -0.00021 D109 -0.00021 -0.00000 -0.00003 0.00000 -0.00002 -0.00023 D110 3.14147 -0.00000 0.00003 -0.00006 -0.00003 3.14144 D111 -3.14153 0.00000 -0.00002 0.00001 -0.00001 -3.14154 D112 0.00015 -0.00000 0.00003 -0.00005 -0.00002 0.00014 Item Value Threshold Converged? Maximum Force 0.000359 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.011218 0.000006 NO RMS Displacement 0.001777 0.000004 NO Predicted change in Energy=-1.307332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733035 5.275533 7.318443 2 9 0 -1.125447 7.887730 3.782013 3 9 0 3.837160 9.715976 3.957442 4 8 0 3.137567 5.676170 4.876656 5 1 0 3.370456 5.430367 3.955273 6 7 0 5.323656 7.403290 0.968284 7 7 0 4.487706 6.003803 2.515453 8 7 0 4.995771 7.111392 3.108097 9 7 0 2.017883 7.546667 8.471377 10 7 0 -0.454739 9.375603 15.434092 11 6 0 4.704459 6.229174 1.234028 12 6 0 5.484917 7.931520 2.168389 13 6 0 4.934485 7.256693 4.553206 14 6 0 3.530642 6.985576 5.058570 15 6 0 2.383338 8.044320 4.920642 16 6 0 1.045084 7.523165 4.569316 17 6 0 0.091459 8.353463 4.112910 18 6 0 0.287541 9.783552 4.203432 19 6 0 1.563854 10.219959 4.188734 20 6 0 2.593382 9.395819 4.385557 21 6 0 3.042163 7.613427 6.291611 22 6 0 2.291580 6.926970 7.362945 23 6 0 1.089730 5.481607 8.894779 24 6 0 1.333471 6.743006 9.356697 25 6 0 0.942111 7.293147 10.667649 26 6 0 0.259573 6.517257 11.611387 27 6 0 -0.101956 7.047477 12.836748 28 6 0 0.217451 8.374800 13.140390 29 6 0 0.899544 9.159988 12.207010 30 6 0 1.255897 8.619116 10.983740 31 6 0 -0.154763 8.928654 14.409277 32 1 0 4.405980 5.522382 0.473104 33 1 0 5.937757 8.884261 2.399480 34 1 0 0.836622 6.469790 4.696697 35 1 0 -0.573384 10.404916 4.444156 36 1 0 3.650790 8.417144 6.691854 37 1 0 0.578243 4.667707 9.386025 38 1 0 0.005376 5.486609 11.393627 39 1 0 -0.630421 6.438337 13.560721 40 1 0 1.147068 10.188555 12.442774 41 1 0 1.784251 9.220828 10.255344 42 1 0 5.280821 8.252566 4.809861 43 1 0 5.594891 6.517685 5.013208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.244123 0.000000 3 F 5.953251 5.291572 0.000000 4 O 2.845267 4.925701 4.201716 0.000000 5 H 3.743799 5.126578 4.310947 0.981632 0.000000 6 N 7.598976 7.052850 4.061189 4.799719 4.077932 7 N 5.584559 6.054820 4.035191 2.739616 1.910539 8 N 5.634078 6.206946 2.974496 2.939487 2.487007 9 N 2.562897 5.655704 5.328347 4.204102 5.167531 10 N 9.352041 11.765822 12.257640 11.749465 12.726361 11 C 6.838047 6.575017 4.508545 4.003710 3.134140 12 C 6.903182 6.804602 3.016636 4.234543 3.730907 13 C 4.671275 6.141313 2.758103 2.414867 2.477737 14 C 3.355989 4.911482 2.959987 1.379182 1.913531 15 C 3.720016 3.692231 2.415738 2.485745 2.956195 16 C 3.617018 2.337512 3.602569 2.807906 3.188135 17 C 4.737496 1.344344 3.988846 4.126740 4.395585 18 C 5.667007 2.401723 3.558774 5.044449 5.340053 19 C 5.854148 3.582884 2.339960 4.857554 5.124306 20 C 5.130182 4.058114 1.353798 3.791187 4.063717 21 C 2.869485 4.872608 3.240537 2.400868 3.214343 22 C 1.743902 5.042044 4.665279 2.908923 3.875051 23 C 1.714976 6.069334 7.060846 4.514068 5.440868 24 C 2.543149 6.199499 6.652741 4.946077 5.920111 25 C 3.989173 7.213897 7.699239 6.400800 7.377180 26 C 4.705565 8.068183 9.034036 7.372034 8.335167 27 C 6.079364 9.151054 10.073708 8.702762 9.672294 28 C 6.767386 9.466776 9.961304 9.170550 10.147783 29 C 6.299348 8.757843 8.774628 8.419016 9.386514 30 C 4.984135 7.620407 7.565374 7.035488 8.002426 31 C 8.196890 10.722150 11.215890 10.596649 11.573737 32 H 7.352838 6.865889 5.481824 4.585170 3.634045 33 H 7.409372 7.265902 2.744358 4.926389 4.576125 34 H 3.017177 2.587840 4.481903 2.440608 2.837327 35 H 6.315984 2.660720 4.490482 6.026546 6.367026 36 H 3.733647 5.617820 3.032937 3.327353 4.060579 37 H 2.444973 6.684015 8.097844 5.282192 6.153955 38 H 4.431307 8.061068 9.373738 7.233082 8.164314 39 H 6.775255 9.897926 11.087163 9.496927 10.454073 40 H 7.123195 9.244832 8.914079 9.031603 9.981056 41 H 4.918675 7.221323 6.642528 6.582276 7.521605 42 H 5.267114 6.498450 2.225386 3.351986 3.513492 43 H 4.665938 6.968200 3.799122 2.601006 2.692508 6 7 8 9 10 6 N 0.000000 7 N 2.247467 0.000000 8 N 2.184380 1.355031 0.000000 9 N 8.200311 6.629743 6.149964 0.000000 10 N 15.701576 14.236854 13.666194 7.611719 0.000000 11 C 1.353726 1.319023 2.091723 7.831519 15.432405 12 C 1.321093 2.197948 1.339748 7.203894 14.606291 13 C 3.608963 2.433472 1.453688 4.893129 12.325874 14 C 4.485513 2.889169 2.442699 3.774985 11.368682 15 C 4.967648 3.791702 3.313680 3.604017 10.970853 16 C 5.593567 4.287011 4.232333 4.021563 11.123144 17 C 6.177977 5.234478 5.157971 4.833039 11.380345 18 C 6.441606 5.897216 5.523371 5.119872 11.262554 19 C 5.695703 5.396735 4.754894 5.068892 11.456253 20 C 4.806488 4.311789 3.552743 4.521558 11.461307 21 C 5.795445 4.351994 3.768738 2.409354 9.945780 22 C 7.093100 5.401240 5.044838 1.299059 8.870258 23 C 9.189577 7.246705 7.169312 2.303303 7.766028 24 C 9.312520 7.569560 7.252114 1.377709 6.860247 25 C 10.643672 8.982870 8.579744 2.458692 5.385795 26 C 11.819714 10.043743 9.751436 3.743127 4.826329 27 C 13.054666 11.343870 10.983512 4.878460 3.505827 28 C 13.235458 11.693844 11.183713 5.072183 2.591238 29 C 12.205234 10.805679 10.186562 4.220005 3.506369 30 C 10.878155 9.433787 8.847917 2.835972 4.827440 31 C 14.594524 13.098486 12.551777 6.472166 1.157581 32 H 2.150616 2.099913 3.133049 8.589127 16.195834 33 H 2.149121 3.226939 2.128977 7.350000 14.526063 34 H 5.908127 4.278479 4.498202 4.099177 11.198348 35 H 7.474392 6.978848 6.606651 5.576984 11.038670 36 H 6.048606 4.895607 4.044413 2.567259 9.705707 37 H 10.042944 8.017095 8.055962 3.346275 7.733722 38 H 11.859408 9.958953 9.807852 4.102873 5.626841 39 H 13.962509 12.181215 11.889676 5.843230 3.488253 40 H 12.524597 11.279349 10.555456 4.848700 3.489220 41 H 10.103481 8.807033 8.114599 2.457629 5.644153 42 H 3.934567 3.309120 2.068703 4.954973 12.125681 43 H 4.149612 2.780057 2.083478 5.080622 12.383881 11 12 13 14 15 11 C 0.000000 12 C 2.092875 0.000000 13 C 3.482190 2.538842 0.000000 14 C 4.071500 3.614851 1.516467 0.000000 15 C 4.719478 4.148181 2.695128 1.567249 0.000000 16 C 5.117576 5.063923 3.898552 2.589666 1.478498 17 C 5.837837 5.748790 4.985145 3.820127 2.449635 18 C 6.400010 5.880827 5.301079 4.367795 2.816324 19 C 5.875377 4.969253 4.502770 3.884084 2.437345 20 C 4.941298 3.926955 3.175646 2.672204 1.468667 21 C 5.500775 4.803039 2.594261 1.467378 1.580910 22 C 6.623634 6.179800 3.871472 2.617031 2.687329 23 C 8.503659 8.400241 6.064843 4.789203 4.902518 24 C 8.809389 8.385633 6.025338 4.833249 4.740699 25 C 10.211782 9.658261 7.302519 6.185212 5.972393 26 C 11.292900 10.884602 8.498205 7.338844 7.183897 27 C 12.585481 12.075121 9.696729 8.584850 8.356741 28 C 12.903426 12.178977 9.861049 8.844376 8.506735 29 C 11.978037 11.104444 8.859119 7.921549 7.519144 30 C 10.614202 9.801418 7.532594 6.553667 6.193761 31 C 14.299875 13.514422 11.217755 10.236869 9.861958 32 H 1.080579 3.137203 4.464794 4.892203 5.498349 33 H 3.150998 1.079900 2.879942 4.058321 4.437978 34 H 5.196935 5.489594 4.175199 2.766719 2.218474 35 H 7.456365 6.928190 6.345063 5.377027 3.813353 36 H 5.973717 4.905260 2.751060 2.175187 2.209666 37 H 9.269244 9.317842 7.002558 5.728528 5.882136 38 H 11.218299 11.004906 8.615142 7.403198 7.355007 39 H 13.433244 13.015843 10.619473 9.481587 9.290473 40 H 12.408373 11.378670 9.229606 8.394461 7.918875 41 H 9.942924 8.986439 6.804129 5.920531 5.495646 42 H 4.148841 2.668726 1.085165 2.174913 2.907068 43 H 3.893367 3.178682 1.092644 2.117097 3.557141 16 17 18 19 20 16 C 0.000000 17 C 1.344285 0.000000 18 C 2.411865 1.446304 0.000000 19 C 2.772483 2.378551 1.348941 0.000000 20 C 2.436765 2.724052 2.345295 1.333369 0.000000 21 C 2.638707 3.741798 4.081406 3.660806 2.647899 22 C 3.116659 4.175901 4.707309 4.631304 3.879580 23 C 4.783260 5.666601 6.415525 6.695045 6.157524 24 C 4.859098 5.624364 6.074128 6.232987 5.773822 25 C 6.103538 6.694213 6.958209 7.136465 6.827342 26 C 7.156790 7.721857 8.096126 8.396841 8.120677 27 C 8.360168 8.823172 9.064875 9.360967 9.176174 28 C 8.652951 9.028385 9.047581 9.238483 9.128780 29 C 7.812473 8.174224 8.051127 8.115269 8.006237 30 C 6.510790 6.973865 6.947388 6.987821 6.777031 31 C 10.011986 10.315360 10.251135 10.444167 10.404110 32 H 5.663719 6.314927 7.002460 6.629541 5.796233 33 H 5.522592 6.115292 5.998992 4.910860 3.923142 34 H 1.081333 2.108151 3.394969 3.853656 3.427048 35 H 3.307505 2.181788 1.088685 2.160379 3.324172 36 H 3.477653 4.395890 4.401222 3.724386 2.719360 37 H 5.618920 6.451937 7.288048 7.668818 7.170809 38 H 7.197206 7.825286 8.381064 8.760362 8.431651 39 H 9.210295 9.666952 9.979578 10.341647 10.164804 40 H 8.313005 8.594679 8.293948 8.264616 8.224293 41 H 5.979911 6.430191 6.259587 6.152283 5.927876 42 H 4.304806 5.236926 5.257805 4.251149 2.951167 43 H 4.680681 5.870978 6.284073 5.534966 4.205550 21 22 23 24 25 21 C 0.000000 22 C 1.477280 0.000000 23 C 3.890133 2.424877 0.000000 24 C 3.615524 2.219654 1.365249 0.000000 25 C 4.864412 3.588344 2.539002 1.474588 0.000000 26 C 6.102820 4.727174 3.023523 2.507558 1.399466 27 C 7.283172 5.975454 4.405812 3.776758 2.419798 28 C 7.447447 6.306908 5.211204 4.269026 2.794558 29 C 6.478782 5.512631 4.953537 3.762230 2.420029 30 C 5.120374 4.128699 3.772973 2.484567 1.398774 31 C 8.823076 7.722832 6.621223 5.702672 4.228215 32 H 6.331468 7.342579 9.051176 9.478843 10.911587 33 H 5.014795 6.462320 8.790354 8.613204 9.790338 34 H 2.952299 3.071611 4.320238 4.694370 6.028375 35 H 4.927239 5.368748 6.841999 6.417066 7.121214 36 H 1.084704 2.125661 4.475409 3.908209 4.940370 37 H 4.931893 3.483194 1.079526 2.208642 2.944129 38 H 6.306821 4.852604 2.723984 2.737052 2.160578 39 H 8.228528 6.869445 5.064116 4.650109 3.401974 40 H 6.932494 6.144307 5.894651 4.629300 3.402421 41 H 4.458392 3.726277 4.039216 2.674017 2.143630 42 H 2.759650 4.148615 6.475338 6.207581 7.352453 43 H 3.058003 4.074388 6.036267 6.089036 7.363585 26 27 28 29 30 26 C 0.000000 27 C 1.383237 0.000000 28 C 2.406261 1.398573 0.000000 29 C 2.783587 2.421213 1.397487 0.000000 30 C 2.409235 2.783424 2.406076 1.384168 0.000000 31 C 3.716813 2.452441 1.433657 2.452562 3.717537 32 H 11.926601 13.247909 13.643321 12.775438 11.401151 33 H 11.077171 12.197887 12.179844 11.029382 9.781596 34 H 6.938889 8.214321 8.678040 7.977840 6.657500 35 H 8.196152 9.051532 8.965003 7.998829 7.021503 36 H 6.269907 7.329312 7.305699 6.207908 4.919003 37 H 2.911121 4.246583 5.288475 5.314300 4.315732 38 H 1.083638 2.128480 3.381983 3.867149 3.397707 39 H 2.144346 1.083727 2.155332 3.403044 3.867147 40 H 3.867464 3.403181 2.154196 1.083883 2.145638 41 H 3.387151 3.865860 3.390297 2.143691 1.082486 42 H 8.630469 9.739478 9.749378 8.645046 7.379103 43 H 8.485375 9.692394 9.920525 8.987704 7.673990 31 32 33 34 35 31 C 0.000000 32 H 15.053903 0.000000 33 H 13.466848 4.166473 0.000000 34 H 10.067923 5.610404 6.093312 0.000000 35 H 10.082570 8.025114 6.991999 4.187733 0.000000 36 H 8.619890 6.900928 4.885989 3.961361 5.181412 37 H 6.627672 9.737669 9.762967 5.030314 7.659234 38 H 4.579025 11.773887 11.297427 6.819566 8.533455 39 H 2.673570 14.053115 13.179408 8.984661 9.942271 40 H 2.673807 13.253931 11.203555 8.598099 8.184415 41 H 4.593507 10.781660 8.892665 6.274135 6.382038 42 H 11.052215 5.198722 2.576924 4.789781 6.248045 43 H 11.276409 4.797571 3.542572 4.769025 7.313139 36 37 38 39 40 36 H 0.000000 37 H 5.545934 0.000000 38 H 6.632025 2.242598 0.000000 39 H 8.332214 4.692983 2.450780 0.000000 40 H 6.517639 6.336169 4.951007 4.298070 0.000000 41 H 4.102236 4.789685 4.290044 4.949588 2.475348 42 H 2.495192 7.477080 8.878447 10.715025 8.893668 43 H 3.194577 6.907293 8.544913 10.574534 9.405151 41 42 43 41 H 0.000000 42 H 6.543456 0.000000 43 H 7.021962 1.774768 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203994 0.0637871 0.0616334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5138404093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000756 -0.000360 0.000194 Rot= 1.000000 0.000006 0.000000 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2457 2404. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2834 2046. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959102 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005310 -0.000009633 0.000021043 2 9 -0.000185984 -0.000111099 -0.000040650 3 9 -0.000162370 -0.000034958 0.000058062 4 8 -0.000027895 0.000032425 -0.000119702 5 1 0.000008009 -0.000017493 0.000087751 6 7 -0.000028815 0.000017089 -0.000238746 7 7 -0.000063099 0.000060082 0.000054687 8 7 0.000154580 -0.000077698 -0.000179809 9 7 -0.000019099 0.000007040 0.000058050 10 7 0.000011833 -0.000039387 -0.000110201 11 6 0.000049192 -0.000060843 0.000094961 12 6 -0.000110768 0.000018185 0.000332125 13 6 -0.000178451 0.000026111 0.000034202 14 6 0.000227979 -0.000025048 -0.000059379 15 6 -0.000113544 0.000028977 0.000166003 16 6 -0.000050394 0.000031842 -0.000030495 17 6 0.000287039 0.000129770 0.000063256 18 6 -0.000067616 -0.000061563 -0.000012673 19 6 -0.000034058 0.000066900 -0.000002958 20 6 0.000238778 0.000005799 -0.000087536 21 6 -0.000072296 -0.000026227 -0.000067909 22 6 0.000010744 -0.000070167 -0.000023348 23 6 0.000001339 0.000072877 -0.000001773 24 6 0.000017347 0.000016037 -0.000008619 25 6 0.000023695 0.000071738 0.000010421 26 6 0.000024893 0.000010008 -0.000067632 27 6 -0.000011330 0.000066360 0.000069235 28 6 -0.000026897 -0.000045791 -0.000017219 29 6 -0.000021253 0.000066322 0.000086663 30 6 -0.000014136 -0.000170654 -0.000071991 31 6 0.000004240 0.000042104 0.000117270 32 1 0.000002845 0.000006595 -0.000016090 33 1 0.000026765 -0.000002961 -0.000012011 34 1 -0.000008754 -0.000011052 -0.000013774 35 1 0.000033717 0.000019461 -0.000002938 36 1 0.000007803 0.000030495 -0.000017215 37 1 0.000006301 -0.000030174 -0.000028684 38 1 -0.000007184 -0.000005480 -0.000001567 39 1 0.000003662 0.000003275 -0.000008300 40 1 -0.000003528 -0.000020482 -0.000006381 41 1 0.000008145 0.000019184 -0.000006681 42 1 0.000012529 -0.000007798 -0.000001078 43 1 0.000040725 -0.000020168 0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332125 RMS 0.000080032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217916 RMS 0.000035332 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.36D-06 DEPred=-1.31D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 5.0454D-01 3.7575D-02 Trust test= 1.04D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00172 0.00524 0.01065 0.01099 0.01154 Eigenvalues --- 0.01446 0.01520 0.01677 0.01707 0.01766 Eigenvalues --- 0.01803 0.01847 0.01946 0.02047 0.02113 Eigenvalues --- 0.02115 0.02133 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02303 Eigenvalues --- 0.02392 0.02401 0.02476 0.02499 0.02536 Eigenvalues --- 0.02558 0.02626 0.02876 0.02913 0.03358 Eigenvalues --- 0.04203 0.04677 0.05542 0.05754 0.06503 Eigenvalues --- 0.08521 0.09128 0.09274 0.11001 0.12912 Eigenvalues --- 0.13041 0.15785 0.15869 0.15977 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16044 0.16216 Eigenvalues --- 0.16650 0.17707 0.17860 0.20332 0.20987 Eigenvalues --- 0.22021 0.22885 0.23033 0.23249 0.23347 Eigenvalues --- 0.23899 0.24133 0.24244 0.24646 0.24719 Eigenvalues --- 0.24988 0.25000 0.25192 0.25938 0.26872 Eigenvalues --- 0.29647 0.30387 0.30586 0.31306 0.32205 Eigenvalues --- 0.33234 0.33298 0.34556 0.34639 0.34994 Eigenvalues --- 0.35211 0.35256 0.35379 0.35425 0.35447 Eigenvalues --- 0.35475 0.35501 0.35703 0.35804 0.35887 Eigenvalues --- 0.35953 0.36049 0.36145 0.40355 0.42131 Eigenvalues --- 0.42733 0.42865 0.43194 0.46005 0.46436 Eigenvalues --- 0.47086 0.47772 0.48217 0.49028 0.49588 Eigenvalues --- 0.50278 0.51512 0.51886 0.52579 0.54173 Eigenvalues --- 0.55170 0.55793 0.57258 0.58694 0.60633 Eigenvalues --- 0.63017 0.64966 1.50856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.90420527D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18056 0.17821 -0.16516 -0.37656 0.07911 RFO-DIIS coefs: 0.04636 0.03370 0.05752 0.00735 -0.04110 Iteration 1 RMS(Cart)= 0.00152646 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29550 -0.00003 0.00020 -0.00018 0.00002 3.29552 R2 3.24084 -0.00001 -0.00012 0.00005 -0.00007 3.24076 R3 2.54044 0.00022 0.00001 0.00022 0.00022 2.54066 R4 2.55831 -0.00018 0.00004 -0.00017 -0.00013 2.55818 R5 1.85502 -0.00008 -0.00034 0.00011 -0.00023 1.85479 R6 2.60628 -0.00000 0.00021 -0.00018 0.00004 2.60631 R7 2.55817 0.00005 0.00025 -0.00008 0.00017 2.55834 R8 2.49650 0.00017 0.00010 0.00016 0.00026 2.49676 R9 2.56064 -0.00007 -0.00010 0.00005 -0.00005 2.56059 R10 2.49259 -0.00001 -0.00009 0.00004 -0.00006 2.49254 R11 2.53176 -0.00015 -0.00008 -0.00014 -0.00022 2.53153 R12 2.74707 -0.00003 0.00001 -0.00003 -0.00002 2.74705 R13 2.45487 0.00004 0.00007 -0.00002 0.00005 2.45491 R14 2.60349 -0.00004 0.00013 -0.00010 0.00002 2.60351 R15 2.18751 -0.00012 0.00075 -0.00057 0.00018 2.18769 R16 2.04200 0.00001 -0.00006 0.00007 0.00001 2.04201 R17 2.04071 0.00001 -0.00006 0.00005 -0.00000 2.04071 R18 2.86571 -0.00012 0.00005 -0.00022 -0.00017 2.86554 R19 2.05066 -0.00000 -0.00004 -0.00000 -0.00004 2.05063 R20 2.06480 0.00004 -0.00019 0.00021 0.00002 2.06481 R21 2.96167 0.00006 0.00018 0.00034 0.00051 2.96219 R22 2.77294 0.00000 -0.00009 -0.00001 -0.00010 2.77285 R23 2.79396 -0.00001 -0.00028 0.00009 -0.00020 2.79376 R24 2.77538 0.00003 -0.00016 0.00023 0.00007 2.77545 R25 2.98749 -0.00003 -0.00032 -0.00007 -0.00039 2.98709 R26 2.54033 -0.00006 0.00003 -0.00007 -0.00004 2.54029 R27 2.04342 0.00001 -0.00002 0.00005 0.00002 2.04345 R28 2.73312 -0.00003 0.00007 -0.00015 -0.00008 2.73304 R29 2.54913 0.00002 0.00014 -0.00005 0.00009 2.54922 R30 2.05732 -0.00002 -0.00005 0.00001 -0.00004 2.05728 R31 2.51970 0.00006 -0.00007 0.00009 0.00002 2.51973 R32 2.79165 0.00000 0.00008 -0.00005 0.00003 2.79168 R33 2.04979 0.00002 -0.00007 0.00009 0.00002 2.04982 R34 2.57995 -0.00001 0.00001 -0.00003 -0.00002 2.57992 R35 2.04001 0.00001 -0.00009 0.00008 -0.00001 2.04000 R36 2.78657 -0.00000 0.00005 -0.00006 -0.00001 2.78656 R37 2.64461 -0.00002 0.00011 -0.00012 -0.00000 2.64460 R38 2.64330 -0.00010 0.00012 -0.00022 -0.00010 2.64320 R39 2.61394 0.00007 0.00001 0.00008 0.00010 2.61404 R40 2.04778 0.00001 -0.00015 0.00012 -0.00003 2.04775 R41 2.64292 -0.00005 0.00005 -0.00010 -0.00005 2.64287 R42 2.04795 -0.00001 -0.00008 0.00003 -0.00004 2.04791 R43 2.64087 -0.00001 0.00007 -0.00006 0.00001 2.64088 R44 2.70922 0.00000 -0.00014 0.00010 -0.00004 2.70918 R45 2.61570 0.00009 -0.00005 0.00015 0.00010 2.61579 R46 2.04824 -0.00002 -0.00007 0.00001 -0.00006 2.04818 R47 2.04560 0.00002 -0.00007 0.00008 0.00002 2.04562 A1 1.55369 -0.00002 0.00000 -0.00001 -0.00001 1.55368 A2 1.86912 0.00005 0.00023 -0.00007 0.00016 1.86928 A3 1.79702 -0.00008 -0.00027 0.00020 -0.00007 1.79695 A4 1.79633 -0.00002 -0.00016 0.00020 0.00004 1.79637 A5 1.90762 0.00008 0.00016 -0.00005 0.00011 1.90773 A6 2.09518 -0.00002 -0.00037 0.00025 -0.00012 2.09506 A7 2.28032 -0.00006 0.00021 -0.00022 -0.00000 2.28032 A8 1.95487 -0.00000 -0.00010 0.00008 -0.00002 1.95485 A9 1.99771 0.00002 0.00022 -0.00026 -0.00004 1.99767 A10 2.15966 -0.00003 -0.00002 -0.00001 -0.00003 2.15963 A11 2.12582 0.00000 -0.00020 0.00027 0.00007 2.12589 A12 1.92606 -0.00000 0.00006 -0.00009 -0.00003 1.92603 A13 2.21223 -0.00001 0.00023 -0.00015 0.00008 2.21231 A14 2.14489 0.00002 -0.00029 0.00024 -0.00005 2.14484 A15 1.93098 -0.00004 -0.00014 0.00012 -0.00002 1.93096 A16 1.88956 0.00001 0.00027 -0.00015 0.00011 1.88967 A17 1.90226 -0.00000 0.00001 -0.00015 -0.00013 1.90213 A18 1.96136 0.00001 0.00030 -0.00021 0.00009 1.96145 A19 1.87371 0.00004 -0.00036 0.00040 0.00004 1.87375 A20 1.90522 -0.00001 -0.00010 -0.00001 -0.00010 1.90512 A21 1.97102 -0.00000 -0.00006 0.00006 -0.00000 1.97101 A22 2.00547 -0.00000 -0.00019 -0.00001 -0.00020 2.00527 A23 2.00665 0.00001 0.00015 -0.00016 -0.00001 2.00664 A24 2.12654 0.00001 -0.00011 0.00029 0.00018 2.12672 A25 2.10796 0.00001 0.00037 -0.00018 0.00020 2.10816 A26 2.03242 0.00003 -0.00002 -0.00022 -0.00024 2.03218 A27 2.15198 -0.00002 -0.00067 0.00025 -0.00042 2.15157 A28 1.94684 -0.00001 0.00004 -0.00001 0.00003 1.94687 A29 2.07968 0.00003 0.00035 0.00008 0.00043 2.08011 A30 2.10269 -0.00000 0.00027 -0.00007 0.00021 2.10289 A31 2.10025 0.00000 0.00026 -0.00012 0.00013 2.10039 A32 2.08275 0.00001 -0.00014 0.00014 0.00000 2.08275 A33 2.10008 -0.00001 -0.00011 -0.00002 -0.00013 2.09995 A34 2.10800 -0.00007 -0.00004 -0.00015 -0.00019 2.10781 A35 2.07223 0.00003 0.00025 -0.00003 0.00022 2.07245 A36 2.08668 0.00005 -0.00026 0.00021 -0.00005 2.08663 A37 2.03475 -0.00001 -0.00014 0.00011 -0.00003 2.03472 A38 2.06119 0.00004 0.00005 0.00012 0.00017 2.06136 A39 2.17242 -0.00003 0.00006 -0.00020 -0.00014 2.17228 A40 2.12820 -0.00002 0.00001 -0.00007 -0.00006 2.12814 A41 2.05356 0.00001 -0.00038 0.00027 -0.00011 2.05345 A42 2.11358 -0.00001 0.00020 -0.00019 0.00001 2.11359 A43 2.10846 -0.00000 0.00018 -0.00004 0.00014 2.10860 A44 2.18917 0.00001 0.00010 -0.00003 0.00006 2.18923 A45 2.02674 -0.00003 -0.00029 0.00005 -0.00024 2.02650 A46 2.14577 0.00000 0.00001 0.00013 0.00014 2.14592 A47 1.93036 -0.00002 -0.00008 -0.00017 -0.00025 1.93011 A48 1.94099 0.00001 0.00010 -0.00006 0.00004 1.94103 A49 1.98891 0.00001 -0.00000 -0.00000 -0.00001 1.98890 A50 2.19477 0.00003 -0.00009 0.00009 0.00000 2.19477 A51 2.09922 -0.00004 0.00008 -0.00008 0.00001 2.09922 A52 1.93375 0.00003 0.00003 0.00002 0.00005 1.93380 A53 2.10065 -0.00006 -0.00005 -0.00013 -0.00018 2.10046 A54 2.24877 0.00003 0.00002 0.00011 0.00013 2.24891 A55 1.99350 -0.00002 0.00006 -0.00008 -0.00001 1.99349 A56 2.07774 -0.00000 0.00004 -0.00003 0.00001 2.07775 A57 2.21194 0.00002 -0.00010 0.00010 0.00000 2.21194 A58 2.12013 0.00002 -0.00009 0.00010 0.00001 2.12014 A59 2.08866 -0.00000 0.00003 -0.00002 0.00001 2.08867 A60 2.07439 -0.00001 0.00006 -0.00008 -0.00002 2.07438 A61 2.10870 0.00001 -0.00004 0.00005 0.00001 2.10871 A62 2.10157 -0.00000 0.00014 -0.00010 0.00004 2.10161 A63 2.07291 -0.00001 -0.00010 0.00005 -0.00005 2.07286 A64 2.09028 0.00000 -0.00015 0.00011 -0.00004 2.09024 A65 2.09878 -0.00000 -0.00009 0.00005 -0.00005 2.09873 A66 2.09413 0.00000 0.00024 -0.00016 0.00009 2.09422 A67 2.09404 -0.00001 0.00029 -0.00022 0.00007 2.09411 A68 2.09382 0.00002 -0.00015 0.00014 -0.00001 2.09381 A69 2.09532 -0.00000 -0.00015 0.00009 -0.00006 2.09526 A70 2.09021 -0.00001 -0.00023 0.00013 -0.00010 2.09011 A71 2.09366 0.00001 0.00025 -0.00015 0.00010 2.09376 A72 2.09931 0.00000 -0.00002 0.00002 -0.00000 2.09931 A73 2.10874 0.00002 0.00006 0.00002 0.00008 2.10882 A74 2.07643 -0.00000 0.00011 -0.00006 0.00005 2.07648 A75 2.09801 -0.00002 -0.00017 0.00005 -0.00012 2.09788 A76 3.14154 -0.00000 0.00067 -0.00035 0.00032 3.14187 A77 3.14231 -0.00003 -0.00010 -0.00028 -0.00038 3.14194 D1 0.00896 0.00001 0.00056 -0.00034 0.00022 0.00918 D2 3.12443 0.00001 0.00036 -0.00002 0.00035 3.12477 D3 -0.00772 -0.00001 -0.00051 0.00030 -0.00021 -0.00793 D4 3.13855 -0.00000 -0.00015 0.00025 0.00009 3.13864 D5 -0.81748 0.00003 0.00160 -0.00020 0.00140 -0.81609 D6 1.72885 0.00004 0.00102 0.00041 0.00143 1.73028 D7 2.95086 0.00001 0.00083 0.00023 0.00106 2.95192 D8 -0.00850 0.00003 0.00013 0.00043 0.00057 -0.00794 D9 3.13407 -0.00001 -0.00016 0.00003 -0.00013 3.13394 D10 0.00736 -0.00001 0.00006 -0.00012 -0.00006 0.00730 D11 -3.13142 -0.00002 -0.00060 0.00016 -0.00043 -3.13186 D12 -0.00103 0.00003 0.00028 0.00044 0.00073 -0.00031 D13 3.12929 0.00000 0.00022 -0.00046 -0.00024 3.12905 D14 0.00602 -0.00004 -0.00026 -0.00055 -0.00081 0.00521 D15 -3.13653 -0.00000 0.00003 -0.00016 -0.00013 -3.13666 D16 -0.00423 -0.00001 -0.00023 -0.00021 -0.00043 -0.00466 D17 3.13469 -0.00001 0.00040 -0.00048 -0.00008 3.13461 D18 -3.13297 0.00002 -0.00014 0.00081 0.00067 -3.13229 D19 0.00595 0.00003 0.00048 0.00055 0.00103 0.00698 D20 -0.86745 -0.00000 -0.00177 0.00007 -0.00170 -0.86915 D21 -3.02382 0.00001 -0.00223 0.00035 -0.00188 -3.02570 D22 1.18893 0.00002 -0.00228 0.00053 -0.00175 1.18718 D23 2.26012 -0.00004 -0.00185 -0.00105 -0.00291 2.25722 D24 0.10376 -0.00003 -0.00232 -0.00076 -0.00308 0.10067 D25 -1.96668 -0.00002 -0.00236 -0.00059 -0.00295 -1.96963 D26 -0.00757 -0.00001 -0.00044 0.00027 -0.00017 -0.00773 D27 -3.12461 -0.00001 -0.00025 -0.00003 -0.00028 -3.12489 D28 0.00141 -0.00000 0.00003 -0.00003 -0.00000 0.00141 D29 -3.14018 0.00000 0.00014 -0.00010 0.00004 -3.14015 D30 1.15095 -0.00000 -0.00043 0.00037 -0.00006 1.15088 D31 -1.34880 -0.00001 0.00021 -0.00016 0.00005 -1.34874 D32 -2.65791 0.00002 0.00028 -0.00008 0.00020 -2.65770 D33 -3.01786 -0.00001 0.00002 0.00011 0.00013 -3.01773 D34 0.76558 -0.00002 0.00067 -0.00042 0.00024 0.76582 D35 -0.54353 0.00001 0.00073 -0.00033 0.00040 -0.54313 D36 -0.92282 0.00000 -0.00016 0.00024 0.00008 -0.92274 D37 2.86062 -0.00001 0.00049 -0.00029 0.00020 2.86082 D38 1.55151 0.00002 0.00056 -0.00021 0.00035 1.55186 D39 -0.03624 -0.00002 -0.00025 -0.00042 -0.00067 -0.03692 D40 -2.56414 0.00001 0.00090 -0.00046 0.00044 -2.56371 D41 2.45194 -0.00001 -0.00087 0.00015 -0.00072 2.45122 D42 -0.07596 0.00002 0.00028 0.00011 0.00039 -0.07557 D43 0.09852 0.00003 0.00041 0.00024 0.00065 0.09918 D44 2.67298 0.00002 0.00023 0.00015 0.00038 2.67335 D45 -2.36317 0.00001 -0.00024 0.00062 0.00038 -2.36280 D46 0.21128 0.00000 -0.00043 0.00053 0.00010 0.21138 D47 -2.85618 0.00002 0.00181 -0.00008 0.00173 -2.85445 D48 0.30073 0.00001 0.00151 -0.00024 0.00126 0.30199 D49 -0.25851 -0.00001 0.00054 0.00006 0.00060 -0.25790 D50 2.89840 -0.00002 0.00024 -0.00011 0.00013 2.89853 D51 2.31821 0.00000 0.00172 0.00004 0.00177 2.31998 D52 -0.80806 -0.00000 0.00142 -0.00013 0.00130 -0.80677 D53 0.03488 -0.00000 -0.00215 -0.00015 -0.00229 0.03259 D54 3.04592 -0.00001 -0.00217 0.00019 -0.00198 3.04394 D55 -2.51914 0.00001 -0.00104 -0.00011 -0.00115 -2.52029 D56 0.49191 0.00000 -0.00107 0.00023 -0.00084 0.49107 D57 1.19577 -0.00002 -0.00227 -0.00015 -0.00242 1.19335 D58 -2.07638 -0.00002 -0.00229 0.00019 -0.00210 -2.07848 D59 -0.21301 -0.00001 -0.00042 -0.00034 -0.00075 -0.21376 D60 -2.56505 -0.00000 -0.00050 -0.00018 -0.00068 -2.56573 D61 2.31265 0.00000 0.00080 -0.00033 0.00047 2.31313 D62 -0.03939 0.00001 0.00072 -0.00017 0.00055 -0.03884 D63 3.13345 0.00000 -0.00017 -0.00012 -0.00029 3.13316 D64 -0.20347 0.00000 -0.00042 0.00004 -0.00039 -0.20386 D65 -0.02361 0.00001 0.00014 0.00005 0.00018 -0.02343 D66 2.92265 0.00001 -0.00012 0.00021 0.00009 2.92274 D67 -2.84854 -0.00001 0.00044 -0.00025 0.00019 -2.84835 D68 0.46887 -0.00000 0.00055 -0.00037 0.00018 0.46905 D69 0.48438 0.00000 0.00072 -0.00039 0.00033 0.48471 D70 -2.48139 0.00001 0.00083 -0.00051 0.00032 -2.48107 D71 -0.25726 0.00001 -0.00133 0.00075 -0.00058 -0.25784 D72 2.69606 0.00001 -0.00145 0.00092 -0.00053 2.69553 D73 2.76594 -0.00000 0.00145 -0.00027 0.00118 2.76712 D74 -0.24059 -0.00000 0.00152 -0.00065 0.00087 -0.23972 D75 -0.08820 -0.00003 0.00006 -0.00024 -0.00018 -0.08837 D76 3.02575 -0.00003 -0.00014 0.00010 -0.00004 3.02571 D77 1.24927 0.00002 0.00034 0.00002 0.00036 1.24963 D78 -1.91997 0.00002 0.00013 0.00036 0.00049 -1.91948 D79 -2.68599 -0.00000 0.00035 -0.00018 0.00017 -2.68582 D80 0.42796 -0.00000 0.00015 0.00015 0.00030 0.42826 D81 0.00536 0.00001 0.00039 -0.00022 0.00017 0.00553 D82 -3.13623 0.00001 0.00027 -0.00015 0.00013 -3.13611 D83 -3.14141 -0.00000 -0.00001 -0.00016 -0.00017 -3.14158 D84 0.00018 -0.00001 -0.00013 -0.00008 -0.00021 -0.00003 D85 -3.12840 -0.00001 -0.00121 -0.00036 -0.00157 -3.12997 D86 0.01317 -0.00001 -0.00122 -0.00029 -0.00151 0.01166 D87 0.01319 -0.00001 -0.00108 -0.00044 -0.00152 0.01167 D88 -3.12842 -0.00001 -0.00110 -0.00037 -0.00147 -3.12989 D89 -3.14072 0.00000 -0.00004 0.00002 -0.00002 -3.14074 D90 0.00189 -0.00000 -0.00013 0.00001 -0.00012 0.00177 D91 0.00090 -0.00000 -0.00003 -0.00005 -0.00008 0.00082 D92 -3.13968 -0.00000 -0.00011 -0.00006 -0.00017 -3.13985 D93 3.14116 -0.00000 0.00004 -0.00004 -0.00000 3.14116 D94 -0.00051 -0.00000 0.00001 0.00001 0.00002 -0.00049 D95 -0.00045 0.00000 0.00002 0.00003 0.00005 -0.00040 D96 3.14106 0.00000 -0.00001 0.00008 0.00007 3.14113 D97 -0.00065 0.00000 0.00002 0.00003 0.00005 -0.00060 D98 3.14149 0.00000 -0.00002 0.00003 0.00001 3.14149 D99 3.13994 0.00000 0.00010 0.00004 0.00014 3.14008 D100 -0.00111 0.00000 0.00006 0.00004 0.00010 -0.00101 D101 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D102 -3.14123 0.00000 -0.00003 0.00000 -0.00003 -3.14126 D103 3.14100 0.00000 0.00004 0.00001 0.00005 3.14105 D104 -0.00018 0.00000 0.00001 0.00000 0.00001 -0.00017 D105 0.00049 -0.00000 -0.00001 -0.00003 -0.00004 0.00045 D106 -3.14139 -0.00000 0.00001 -0.00003 -0.00001 -3.14141 D107 -3.14151 -0.00000 0.00002 -0.00002 0.00000 -3.14151 D108 -0.00021 -0.00000 0.00005 -0.00002 0.00003 -0.00018 D109 -0.00023 0.00000 -0.00000 0.00001 0.00001 -0.00023 D110 3.14144 0.00000 0.00003 -0.00004 -0.00001 3.14143 D111 -3.14154 -0.00000 -0.00002 0.00001 -0.00002 -3.14156 D112 0.00014 -0.00000 0.00001 -0.00004 -0.00004 0.00010 Item Value Threshold Converged? Maximum Force 0.000218 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.008847 0.000006 NO RMS Displacement 0.001526 0.000004 NO Predicted change in Energy=-7.250870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733679 5.275275 7.319031 2 9 0 -1.124468 7.886584 3.779310 3 9 0 3.837933 9.716223 3.959821 4 8 0 3.137398 5.676319 4.876668 5 1 0 3.371201 5.430162 3.955740 6 7 0 5.320804 7.404648 0.968182 7 7 0 4.488916 6.003197 2.515788 8 7 0 4.995490 7.111553 3.108214 9 7 0 2.018190 7.546578 8.471773 10 7 0 -0.454836 9.376056 15.434220 11 6 0 4.704537 6.228967 1.234274 12 6 0 5.481924 7.932988 2.168409 13 6 0 4.934448 7.256626 4.553346 14 6 0 3.530717 6.985639 5.058823 15 6 0 2.383150 8.044549 4.921267 16 6 0 1.045272 7.523219 4.569207 17 6 0 0.092044 8.353022 4.111139 18 6 0 0.287832 9.783153 4.200916 19 6 0 1.564148 10.219726 4.186985 20 6 0 2.593548 9.395888 4.385823 21 6 0 3.042165 7.613394 6.291823 22 6 0 2.291921 6.926831 7.363347 23 6 0 1.090158 5.481487 8.895219 24 6 0 1.333816 6.742895 9.357119 25 6 0 0.942371 7.293046 10.668037 26 6 0 0.258239 6.517700 11.611065 27 6 0 -0.103339 7.047936 12.836462 28 6 0 0.217609 8.374714 13.140743 29 6 0 0.901243 9.159422 12.208079 30 6 0 1.257621 8.618450 10.984803 31 6 0 -0.154646 8.928603 14.409579 32 1 0 4.406902 5.521707 0.473448 33 1 0 5.933075 8.886537 2.399462 34 1 0 0.836736 6.469891 4.696959 35 1 0 -0.573264 10.404680 4.440519 36 1 0 3.650868 8.417157 6.691893 37 1 0 0.578863 4.667436 9.386408 38 1 0 0.002711 5.487511 11.392761 39 1 0 -0.633030 6.439182 13.559831 40 1 0 1.149961 10.187561 12.444301 41 1 0 1.787155 9.219823 10.256971 42 1 0 5.281112 8.252301 4.810236 43 1 0 5.594825 6.517364 5.013000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245720 0.000000 3 F 5.952663 5.292031 0.000000 4 O 2.845418 4.924730 4.201450 0.000000 5 H 3.743955 5.126030 4.311400 0.981512 0.000000 6 N 7.598355 7.048137 4.061058 4.799025 4.077383 7 N 5.585011 6.054231 4.036778 2.739927 1.910789 8 N 5.634031 6.205234 2.974807 2.939358 2.486702 9 N 2.562923 5.657837 5.326963 4.204197 5.167631 10 N 9.352128 11.768766 12.255832 11.749643 12.726514 11 C 6.838113 6.572838 4.510051 4.003545 3.134046 12 C 6.902296 6.800116 3.015260 4.233677 3.730126 13 C 4.671155 6.140557 2.757577 2.414807 2.477265 14 C 3.356074 4.911172 2.959439 1.379202 1.913569 15 C 3.720210 3.692208 2.415630 2.485838 2.956942 16 C 3.617829 2.337465 3.602718 2.807590 3.188601 17 C 4.738994 1.344462 3.989098 4.126130 4.395467 18 C 5.668694 2.401940 3.558908 5.044081 5.340019 19 C 5.855429 3.583072 2.339918 4.857295 5.124337 20 C 5.130550 4.058263 1.353731 3.791028 4.064074 21 C 2.869511 4.873211 3.239347 2.400832 3.214351 22 C 1.743914 5.043626 4.664209 2.908984 3.875133 23 C 1.714937 6.071375 7.059845 4.514190 5.440979 24 C 2.543148 6.201866 6.651474 4.946204 5.920228 25 C 3.989161 7.216555 7.697806 6.400930 7.377295 26 C 4.705539 8.069827 9.032513 7.372217 8.335303 27 C 6.079392 9.153035 10.072147 8.702990 9.672480 28 C 6.767371 9.469734 9.959705 9.170684 10.147897 29 C 6.299391 8.761721 8.773137 8.419144 9.386649 30 C 4.984108 7.624245 7.563960 7.035553 8.002508 31 C 8.196855 10.725156 11.214208 10.596759 11.573826 32 H 7.353154 6.864213 5.483839 4.585182 3.634201 33 H 7.407989 7.260358 2.740934 4.925226 4.575120 34 H 3.017760 2.587551 4.482101 2.440307 2.837950 35 H 6.318118 2.661171 4.490402 6.026328 6.367075 36 H 3.733677 5.618584 3.030970 3.327294 4.060404 37 H 2.444813 6.686090 8.096890 5.282206 6.153947 38 H 4.431316 8.061682 9.372274 7.233352 8.164515 39 H 6.775218 9.899247 11.085518 9.497127 10.454213 40 H 7.123179 9.249302 8.912561 9.031627 9.981104 41 H 4.918720 7.226006 6.641250 6.582343 7.521718 42 H 5.266975 6.498309 2.224643 3.351956 3.513174 43 H 4.665728 6.967471 3.798493 2.600940 2.691526 6 7 8 9 10 6 N 0.000000 7 N 2.247485 0.000000 8 N 2.184370 1.355005 0.000000 9 N 8.199468 6.630254 6.149904 0.000000 10 N 15.700660 14.237371 13.666179 7.611736 0.000000 11 C 1.353816 1.318993 2.091713 7.831599 15.432490 12 C 1.321230 2.197915 1.339630 7.202719 14.605112 13 C 3.608959 2.433357 1.453677 4.893128 12.325980 14 C 4.484789 2.889700 2.442599 3.774999 11.368711 15 C 4.966505 3.793112 3.313904 3.603784 10.970381 16 C 5.591209 4.287852 4.231807 4.022081 11.123481 17 C 6.173939 5.234434 5.156635 4.834824 11.382348 18 C 6.437287 5.897188 5.522091 5.122170 11.265186 19 C 5.691908 5.396877 4.753797 5.070629 11.458114 20 C 4.804502 4.312749 3.552436 4.521722 11.461244 21 C 5.794560 4.352501 3.768645 2.409392 9.945824 22 C 7.092290 5.401733 5.044756 1.299085 8.870308 23 C 9.188843 7.247129 7.169251 2.303291 7.766158 24 C 9.311727 7.570047 7.252074 1.377720 6.860319 25 C 10.642853 8.983365 8.579722 2.458707 5.385872 26 C 11.818934 10.044272 9.751547 3.743150 4.826509 27 C 13.053914 11.344453 10.983666 4.878529 3.506000 28 C 13.234609 11.694350 11.183709 5.072197 2.591314 29 C 12.204386 10.806186 10.186469 4.220050 3.506261 30 C 10.877292 9.434248 8.847771 2.835965 4.827400 31 C 14.593634 13.098967 12.551749 6.472152 1.157678 32 H 2.150685 2.099931 3.133056 8.589485 16.196210 33 H 2.149287 3.226884 2.128841 7.348113 14.524116 34 H 5.906304 4.279454 4.497897 4.099306 11.198336 35 H 7.469763 6.978775 6.605357 5.579910 11.042353 36 H 6.047704 4.895853 4.044176 2.567395 9.705905 37 H 10.042155 8.017368 8.055806 3.346293 7.734059 38 H 11.858726 9.959549 9.808112 4.102936 5.627035 39 H 13.961730 12.181761 11.889854 5.843256 3.488598 40 H 12.523652 11.279756 10.555209 4.848670 3.489058 41 H 10.102630 8.807503 8.114366 2.457653 5.644009 42 H 3.934650 3.309160 2.068759 4.954953 12.125715 43 H 4.150050 2.779113 2.083379 5.080818 12.384359 11 12 13 14 15 11 C 0.000000 12 C 2.092994 0.000000 13 C 3.482123 2.538724 0.000000 14 C 4.071557 3.613748 1.516378 0.000000 15 C 4.720073 4.146453 2.695424 1.567521 0.000000 16 C 5.117332 5.061188 3.898334 2.589624 1.478394 17 C 5.836355 5.744687 4.984627 3.819989 2.449618 18 C 6.398475 5.876460 5.300810 4.367882 2.816382 19 C 5.874240 4.965157 4.502566 3.884175 2.437484 20 C 4.941450 3.924248 3.175582 2.672175 1.468702 21 C 5.500811 4.801782 2.594286 1.467327 1.580702 22 C 6.623690 6.178661 3.871411 2.617041 2.687260 23 C 8.503678 8.399253 6.064779 4.789231 4.902388 24 C 8.809454 8.384550 6.025339 4.833285 4.740484 25 C 10.211857 9.657160 7.302564 6.185249 5.972098 26 C 11.292950 10.883643 8.498490 7.338934 7.183307 27 C 12.585593 12.074181 9.697055 8.584982 8.356206 28 C 12.903517 12.177859 9.861140 8.844413 8.506372 29 C 11.978188 11.103231 8.859024 7.921573 7.519083 30 C 10.614314 9.800173 7.532414 6.553646 6.193758 31 C 14.299942 13.513268 11.217830 10.236876 9.861542 32 H 1.080583 3.137330 4.464730 4.892491 5.499400 33 H 3.151134 1.079898 2.879771 4.056715 4.435134 34 H 5.196933 5.487440 4.175023 2.766672 2.218391 35 H 7.454647 6.923659 6.344909 5.377249 3.813361 36 H 5.973608 4.903987 2.750962 2.174993 2.209312 37 H 9.269134 9.316831 7.002393 5.728481 5.881991 38 H 11.218368 11.004127 8.615648 7.403376 7.354261 39 H 13.433286 13.014939 10.619878 9.481695 9.289743 40 H 12.408472 11.377300 9.229296 8.394378 7.918920 41 H 9.943107 8.985104 6.803744 5.920500 5.496018 42 H 4.148954 2.668621 1.085144 2.174882 2.907520 43 H 3.892885 3.179376 1.092652 2.117055 3.557466 16 17 18 19 20 16 C 0.000000 17 C 1.344263 0.000000 18 C 2.411775 1.446260 0.000000 19 C 2.772450 2.378534 1.348990 0.000000 20 C 2.436735 2.724067 2.345312 1.333382 0.000000 21 C 2.638772 3.742411 4.082413 3.661671 2.647901 22 C 3.117215 4.177360 4.709131 4.632719 3.879803 23 C 4.783833 5.668277 6.417518 6.696495 6.157708 24 C 4.859656 5.626261 6.076486 6.234717 5.774001 25 C 6.104039 6.696232 6.960798 7.138354 6.827484 26 C 7.156692 7.723012 8.097800 8.398057 8.120453 27 C 8.360186 8.824551 9.066813 9.362383 9.176022 28 C 8.653398 9.030503 9.050367 9.240510 9.128883 29 C 7.813467 8.177134 8.054810 8.117982 8.006716 30 C 6.511873 6.976839 6.951126 6.990592 6.777584 31 C 10.012383 10.317462 10.253919 10.446180 10.404163 32 H 5.664084 6.314043 7.001477 6.628951 5.796914 33 H 5.518791 6.110001 5.993157 4.905115 3.918866 34 H 1.081345 2.108064 3.394858 3.853630 3.427048 35 H 3.307422 2.181841 1.088665 2.160329 3.324056 36 H 3.477650 4.396548 4.402377 3.725348 2.719154 37 H 5.619471 6.453604 7.290033 7.670248 7.170988 38 H 7.196660 7.825673 8.381913 8.761001 8.431194 39 H 9.209949 9.667797 9.980953 10.342647 10.164416 40 H 8.314252 8.598041 8.298205 8.267760 8.224947 41 H 5.981597 6.433972 6.264273 6.155832 5.928882 42 H 4.304881 5.236918 5.258101 4.251473 2.951427 43 H 4.680505 5.870570 6.284030 5.534992 4.205582 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890120 2.424848 0.000000 24 C 3.615559 2.219668 1.365236 0.000000 25 C 4.864463 3.588366 2.538990 1.474585 0.000000 26 C 6.102878 4.727193 3.023515 2.507559 1.399465 27 C 7.283285 5.975527 4.405859 3.776810 2.419847 28 C 7.447511 6.306936 5.211197 4.269024 2.794559 29 C 6.478876 5.512701 4.953578 3.762273 2.420078 30 C 5.120429 4.128716 3.772922 2.484526 1.398720 31 C 8.823114 7.722834 6.621201 5.702648 4.228194 32 H 6.331758 7.342904 9.051444 9.479176 10.911932 33 H 5.012856 6.460542 8.788804 8.611468 9.788548 34 H 2.952136 3.071804 4.320480 4.694540 6.028475 35 H 4.928481 5.371000 6.844644 6.420170 7.124703 36 H 1.084716 2.125714 4.475494 3.908365 4.940577 37 H 4.931833 3.483132 1.079522 2.208696 2.944238 38 H 6.306919 4.852659 2.724021 2.737091 2.160589 39 H 8.228595 6.869466 5.064105 4.650109 3.401977 40 H 6.932514 6.144308 5.894633 4.629279 3.402415 41 H 4.458482 3.726346 4.039223 2.674027 2.143619 42 H 2.759744 4.148555 6.475230 6.207544 7.352460 43 H 3.058226 4.074429 6.036282 6.089207 7.363861 26 27 28 29 30 26 C 0.000000 27 C 1.383289 0.000000 28 C 2.406256 1.398547 0.000000 29 C 2.783626 2.421244 1.397493 0.000000 30 C 2.409174 2.783409 2.406057 1.384218 0.000000 31 C 3.716801 2.452394 1.433636 2.452505 3.717497 32 H 11.926857 13.248237 13.643687 12.775922 11.401595 33 H 11.075594 12.196299 12.177998 11.027364 9.779561 34 H 6.938429 8.213975 8.678084 7.978386 6.658110 35 H 8.198581 9.054304 8.968843 8.003738 7.026408 36 H 6.270257 7.329705 7.305939 6.208036 4.919068 37 H 2.911249 4.246770 5.288614 5.314479 4.315795 38 H 1.083624 2.128485 3.381946 3.867174 3.397647 39 H 2.144345 1.083705 2.155343 3.403077 3.867110 40 H 3.867471 3.403204 2.154235 1.083851 2.145655 41 H 3.387126 3.865855 3.390255 2.143667 1.082495 42 H 8.630723 9.739770 9.749431 8.644894 7.378877 43 H 8.486084 9.693150 9.920908 8.987733 7.673874 31 32 33 34 35 31 C 0.000000 32 H 15.054249 0.000000 33 H 13.464955 4.166631 0.000000 34 H 10.067923 5.610988 6.090267 0.000000 35 H 10.086436 8.023910 6.985923 4.187652 0.000000 36 H 8.620104 6.901034 4.884030 3.961180 5.182878 37 H 6.627807 9.737788 9.761445 5.030534 7.661931 38 H 4.578981 11.774102 11.296106 6.818682 8.534867 39 H 2.673600 14.053331 13.177903 8.983966 9.944375 40 H 2.673816 13.254403 11.201323 8.598865 8.190065 41 H 4.593425 10.782229 8.890454 6.275280 6.388002 42 H 11.052250 5.198858 2.576653 4.789812 6.248452 43 H 11.276799 4.796877 3.543723 4.768810 7.313295 36 37 38 39 40 36 H 0.000000 37 H 5.545992 0.000000 38 H 6.632499 2.242750 0.000000 39 H 8.332632 4.693105 2.450722 0.000000 40 H 6.517597 6.336296 4.950999 4.298117 0.000000 41 H 4.102131 4.789788 4.290036 4.949560 2.475267 42 H 2.495096 7.476881 8.878920 10.715405 8.893289 43 H 3.194818 6.907156 8.545975 10.575473 9.404861 41 42 43 41 H 0.000000 42 H 6.542993 0.000000 43 H 7.021458 1.774693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203956 0.0637845 0.0616331 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5064965987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.001144 -0.000575 0.000365 Rot= 1.000000 0.000010 0.000001 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2506. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 905 271. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3210 1083. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959179 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000912 0.000016848 -0.000010039 2 9 -0.000116380 -0.000058998 -0.000019307 3 9 -0.000109213 -0.000007634 0.000029419 4 8 -0.000020545 0.000072650 -0.000018437 5 1 0.000020006 -0.000040838 -0.000005086 6 7 0.000012481 -0.000015829 -0.000120567 7 7 0.000002304 -0.000031085 0.000084501 8 7 0.000069496 -0.000076130 -0.000102275 9 7 -0.000022987 -0.000012033 0.000032065 10 7 0.000081217 -0.000147123 -0.000312708 11 6 -0.000004333 0.000090029 0.000057919 12 6 -0.000061082 -0.000006230 0.000146752 13 6 -0.000134328 0.000019383 0.000023293 14 6 0.000142255 -0.000069985 -0.000049252 15 6 -0.000067133 0.000053735 0.000095379 16 6 -0.000039464 -0.000028652 -0.000025278 17 6 0.000191205 0.000116595 0.000051217 18 6 -0.000044202 -0.000078675 -0.000037993 19 6 -0.000041283 0.000072952 0.000027903 20 6 0.000168457 -0.000014727 -0.000049790 21 6 -0.000048742 -0.000007769 -0.000027642 22 6 0.000004765 -0.000061400 0.000002308 23 6 0.000011284 0.000041410 0.000010409 24 6 0.000013915 0.000028659 -0.000016544 25 6 0.000009370 0.000040178 0.000009053 26 6 0.000011729 0.000027232 -0.000022104 27 6 0.000013703 0.000038474 -0.000003722 28 6 -0.000017501 -0.000030892 0.000001341 29 6 -0.000019386 -0.000001357 0.000038767 30 6 -0.000005200 -0.000090358 -0.000036371 31 6 -0.000075829 0.000170169 0.000327981 32 1 0.000006378 0.000006731 -0.000011181 33 1 0.000017469 0.000000004 -0.000028565 34 1 -0.000007198 -0.000004373 -0.000006546 35 1 0.000016173 0.000019701 -0.000006910 36 1 0.000005109 0.000022150 -0.000003172 37 1 0.000002989 -0.000023765 -0.000013182 38 1 -0.000007120 -0.000014826 -0.000007698 39 1 -0.000003549 0.000000795 0.000005406 40 1 -0.000001720 -0.000002454 0.000002867 41 1 0.000006006 0.000010050 -0.000008834 42 1 0.000008973 -0.000002640 -0.000004749 43 1 0.000031002 -0.000019972 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327981 RMS 0.000067640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354592 RMS 0.000032404 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -7.64D-07 DEPred=-7.25D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.80D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00170 0.00502 0.01064 0.01082 0.01151 Eigenvalues --- 0.01446 0.01511 0.01646 0.01680 0.01760 Eigenvalues --- 0.01803 0.01847 0.01927 0.02050 0.02113 Eigenvalues --- 0.02118 0.02139 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02307 Eigenvalues --- 0.02395 0.02421 0.02498 0.02508 0.02521 Eigenvalues --- 0.02562 0.02667 0.02902 0.03102 0.03400 Eigenvalues --- 0.04492 0.04682 0.05509 0.05797 0.06556 Eigenvalues --- 0.08635 0.09025 0.09242 0.10996 0.12717 Eigenvalues --- 0.12989 0.15601 0.15849 0.15981 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16064 0.16219 Eigenvalues --- 0.16570 0.17781 0.17931 0.20312 0.20988 Eigenvalues --- 0.22017 0.22788 0.23017 0.23256 0.23353 Eigenvalues --- 0.23984 0.24093 0.24219 0.24625 0.24717 Eigenvalues --- 0.24980 0.25001 0.25110 0.25961 0.26804 Eigenvalues --- 0.29373 0.30364 0.30616 0.31013 0.31922 Eigenvalues --- 0.33243 0.33447 0.34450 0.34642 0.34995 Eigenvalues --- 0.35205 0.35262 0.35376 0.35383 0.35465 Eigenvalues --- 0.35475 0.35496 0.35669 0.35804 0.35866 Eigenvalues --- 0.35947 0.36077 0.36162 0.40383 0.42123 Eigenvalues --- 0.42695 0.42825 0.44018 0.45999 0.46468 Eigenvalues --- 0.46599 0.47185 0.48139 0.48932 0.49459 Eigenvalues --- 0.49928 0.50739 0.52007 0.52167 0.53198 Eigenvalues --- 0.54743 0.55608 0.56327 0.58668 0.61289 Eigenvalues --- 0.63588 0.64961 1.63550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.95944922D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68814 -0.25753 -0.22063 -0.31670 -0.03534 RFO-DIIS coefs: 0.13164 0.03871 0.04123 -0.02640 -0.04312 Iteration 1 RMS(Cart)= 0.00191994 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29552 -0.00004 0.00006 -0.00015 -0.00009 3.29543 R2 3.24076 0.00001 -0.00009 0.00006 -0.00003 3.24073 R3 2.54066 0.00013 0.00032 -0.00000 0.00032 2.54098 R4 2.55818 -0.00011 -0.00021 0.00002 -0.00020 2.55798 R5 1.85479 0.00002 -0.00030 0.00020 -0.00010 1.85469 R6 2.60631 -0.00003 0.00005 -0.00012 -0.00007 2.60624 R7 2.55834 -0.00002 0.00022 -0.00014 0.00008 2.55842 R8 2.49676 0.00005 0.00040 -0.00019 0.00021 2.49697 R9 2.56059 -0.00006 -0.00008 -0.00003 -0.00011 2.56048 R10 2.49254 0.00003 -0.00007 0.00007 -0.00000 2.49253 R11 2.53153 -0.00004 -0.00034 0.00016 -0.00019 2.53135 R12 2.74705 -0.00002 -0.00006 0.00001 -0.00006 2.74699 R13 2.45491 0.00001 0.00009 -0.00006 0.00003 2.45495 R14 2.60351 -0.00005 -0.00006 0.00002 -0.00004 2.60347 R15 2.18769 -0.00035 0.00020 -0.00029 -0.00009 2.18760 R16 2.04201 0.00000 0.00003 -0.00002 0.00001 2.04201 R17 2.04071 0.00000 0.00001 -0.00001 -0.00000 2.04071 R18 2.86554 -0.00007 -0.00028 -0.00000 -0.00028 2.86526 R19 2.05063 -0.00000 -0.00005 0.00002 -0.00003 2.05059 R20 2.06481 0.00003 0.00006 0.00001 0.00007 2.06488 R21 2.96219 0.00007 0.00076 0.00006 0.00082 2.96301 R22 2.77285 0.00002 -0.00008 -0.00002 -0.00010 2.77274 R23 2.79376 0.00001 -0.00031 0.00009 -0.00022 2.79354 R24 2.77545 0.00004 0.00004 -0.00002 0.00002 2.77546 R25 2.98709 -0.00002 -0.00035 -0.00001 -0.00036 2.98673 R26 2.54029 -0.00003 -0.00009 0.00006 -0.00002 2.54026 R27 2.04345 0.00001 0.00004 -0.00001 0.00002 2.04347 R28 2.73304 -0.00004 -0.00016 -0.00012 -0.00027 2.73276 R29 2.54922 0.00001 0.00018 0.00002 0.00020 2.54942 R30 2.05728 -0.00000 -0.00005 0.00004 -0.00001 2.05727 R31 2.51973 0.00007 0.00011 0.00008 0.00019 2.51992 R32 2.79168 -0.00000 0.00007 -0.00005 0.00001 2.79169 R33 2.04982 0.00002 0.00005 0.00001 0.00005 2.04987 R34 2.57992 0.00000 -0.00001 -0.00000 -0.00002 2.57991 R35 2.04000 0.00001 -0.00002 0.00005 0.00002 2.04002 R36 2.78656 -0.00000 0.00001 -0.00002 -0.00001 2.78655 R37 2.64460 -0.00002 -0.00001 -0.00002 -0.00003 2.64457 R38 2.64320 -0.00006 -0.00021 0.00006 -0.00014 2.64306 R39 2.61404 0.00002 0.00019 -0.00012 0.00007 2.61411 R40 2.04775 0.00002 -0.00004 0.00006 0.00002 2.04777 R41 2.64287 -0.00003 -0.00011 0.00005 -0.00006 2.64281 R42 2.04791 0.00000 -0.00006 0.00005 -0.00001 2.04789 R43 2.64088 -0.00002 -0.00000 -0.00001 -0.00002 2.64086 R44 2.70918 0.00002 -0.00005 0.00008 0.00002 2.70920 R45 2.61579 0.00005 0.00019 -0.00008 0.00011 2.61590 R46 2.04818 -0.00000 -0.00010 0.00006 -0.00003 2.04815 R47 2.04562 0.00001 0.00004 -0.00000 0.00004 2.04566 A1 1.55368 -0.00002 -0.00013 0.00011 -0.00001 1.55367 A2 1.86928 0.00005 0.00034 0.00001 0.00036 1.86964 A3 1.79695 -0.00006 -0.00006 -0.00015 -0.00021 1.79674 A4 1.79637 -0.00006 0.00014 -0.00033 -0.00018 1.79618 A5 1.90773 0.00005 0.00011 0.00011 0.00022 1.90794 A6 2.09506 -0.00002 -0.00008 -0.00009 -0.00017 2.09489 A7 2.28032 -0.00003 -0.00003 -0.00003 -0.00006 2.28025 A8 1.95485 0.00001 -0.00003 0.00003 0.00000 1.95485 A9 1.99767 0.00006 -0.00015 0.00034 0.00019 1.99786 A10 2.15963 -0.00004 0.00000 -0.00020 -0.00020 2.15943 A11 2.12589 -0.00002 0.00015 -0.00014 0.00001 2.12590 A12 1.92603 0.00001 -0.00004 0.00002 -0.00002 1.92601 A13 2.21231 -0.00004 0.00012 -0.00023 -0.00012 2.21219 A14 2.14484 0.00003 -0.00008 0.00021 0.00014 2.14498 A15 1.93096 -0.00002 -0.00008 -0.00005 -0.00014 1.93082 A16 1.88967 0.00001 0.00020 -0.00013 0.00007 1.88974 A17 1.90213 -0.00001 -0.00024 0.00011 -0.00013 1.90200 A18 1.96145 0.00001 0.00010 0.00005 0.00014 1.96159 A19 1.87375 0.00002 0.00012 -0.00001 0.00011 1.87387 A20 1.90512 -0.00001 -0.00011 0.00004 -0.00007 1.90504 A21 1.97101 -0.00001 -0.00007 0.00008 0.00001 1.97102 A22 2.00527 -0.00000 -0.00033 0.00006 -0.00027 2.00501 A23 2.00664 0.00001 0.00026 -0.00021 0.00005 2.00669 A24 2.12672 0.00002 0.00022 -0.00003 0.00019 2.12691 A25 2.10816 0.00001 0.00017 0.00005 0.00022 2.10838 A26 2.03218 -0.00000 -0.00033 -0.00009 -0.00042 2.03177 A27 2.15157 0.00001 -0.00042 0.00008 -0.00034 2.15122 A28 1.94687 -0.00000 0.00005 0.00009 0.00014 1.94701 A29 2.08011 0.00001 0.00050 -0.00006 0.00044 2.08055 A30 2.10289 -0.00000 0.00023 -0.00007 0.00016 2.10306 A31 2.10039 -0.00001 0.00009 -0.00007 0.00002 2.10040 A32 2.08275 0.00001 0.00006 0.00004 0.00010 2.08285 A33 2.09995 -0.00000 -0.00014 0.00003 -0.00011 2.09984 A34 2.10781 -0.00004 -0.00033 0.00004 -0.00029 2.10752 A35 2.07245 -0.00000 0.00026 -0.00014 0.00012 2.07257 A36 2.08663 0.00005 -0.00000 0.00015 0.00014 2.08677 A37 2.03472 0.00000 0.00012 0.00010 0.00021 2.03493 A38 2.06136 0.00002 0.00018 -0.00006 0.00011 2.06148 A39 2.17228 -0.00002 -0.00024 -0.00007 -0.00032 2.17196 A40 2.12814 -0.00002 -0.00037 0.00005 -0.00032 2.12782 A41 2.05345 0.00003 -0.00011 0.00000 -0.00011 2.05334 A42 2.11359 -0.00002 -0.00013 -0.00000 -0.00014 2.11345 A43 2.10860 -0.00001 0.00033 -0.00002 0.00031 2.10891 A44 2.18923 -0.00001 0.00024 -0.00015 0.00009 2.18932 A45 2.02650 -0.00000 -0.00023 -0.00002 -0.00026 2.02624 A46 2.14592 -0.00001 0.00013 -0.00001 0.00012 2.14604 A47 1.93011 -0.00000 -0.00046 0.00013 -0.00032 1.92979 A48 1.94103 0.00000 -0.00002 0.00005 0.00003 1.94107 A49 1.98890 0.00001 0.00007 -0.00005 0.00001 1.98891 A50 2.19477 0.00002 0.00011 -0.00008 0.00003 2.19480 A51 2.09922 -0.00003 -0.00016 0.00012 -0.00004 2.09918 A52 1.93380 0.00001 0.00019 -0.00015 0.00003 1.93384 A53 2.10046 -0.00003 -0.00034 0.00011 -0.00023 2.10023 A54 2.24891 0.00002 0.00015 0.00004 0.00020 2.24910 A55 1.99349 -0.00001 -0.00009 0.00006 -0.00003 1.99345 A56 2.07775 -0.00001 -0.00001 0.00002 0.00000 2.07775 A57 2.21194 0.00002 0.00011 -0.00008 0.00003 2.21198 A58 2.12014 0.00001 0.00010 -0.00008 0.00001 2.12015 A59 2.08867 -0.00000 -0.00002 0.00003 0.00002 2.08869 A60 2.07438 -0.00001 -0.00008 0.00005 -0.00003 2.07435 A61 2.10871 0.00001 0.00005 -0.00003 0.00001 2.10873 A62 2.10161 -0.00001 0.00003 -0.00001 0.00001 2.10162 A63 2.07286 -0.00000 -0.00007 0.00004 -0.00003 2.07284 A64 2.09024 0.00001 -0.00004 0.00005 0.00001 2.09025 A65 2.09873 -0.00000 -0.00003 -0.00001 -0.00004 2.09869 A66 2.09422 -0.00001 0.00007 -0.00004 0.00003 2.09425 A67 2.09411 -0.00002 0.00004 -0.00006 -0.00002 2.09410 A68 2.09381 0.00003 0.00001 0.00004 0.00005 2.09387 A69 2.09526 -0.00000 -0.00005 0.00002 -0.00003 2.09522 A70 2.09011 0.00001 -0.00010 0.00007 -0.00003 2.09008 A71 2.09376 -0.00001 0.00009 -0.00005 0.00004 2.09380 A72 2.09931 -0.00000 0.00001 -0.00002 -0.00001 2.09930 A73 2.10882 0.00001 0.00013 -0.00007 0.00005 2.10887 A74 2.07648 -0.00000 0.00002 0.00004 0.00005 2.07653 A75 2.09788 -0.00001 -0.00014 0.00004 -0.00011 2.09778 A76 3.14187 -0.00003 0.00039 -0.00039 -0.00000 3.14186 A77 3.14194 -0.00001 -0.00014 -0.00003 -0.00017 3.14177 D1 0.00918 -0.00000 -0.00002 0.00011 0.00009 0.00927 D2 3.12477 -0.00000 0.00044 -0.00027 0.00017 3.12495 D3 -0.00793 0.00000 0.00002 -0.00009 -0.00008 -0.00801 D4 3.13864 0.00000 0.00016 0.00011 0.00026 3.13890 D5 -0.81609 0.00001 0.00150 0.00018 0.00168 -0.81441 D6 1.73028 0.00003 0.00131 0.00034 0.00165 1.73193 D7 2.95192 0.00000 0.00094 0.00028 0.00122 2.95314 D8 -0.00794 -0.00001 0.00013 -0.00044 -0.00031 -0.00824 D9 3.13394 0.00000 0.00002 -0.00002 0.00000 3.13395 D10 0.00730 0.00001 0.00001 0.00032 0.00032 0.00763 D11 -3.13186 0.00000 -0.00032 0.00037 0.00006 -3.13180 D12 -0.00031 -0.00001 0.00020 -0.00015 0.00005 -0.00025 D13 3.12905 -0.00003 -0.00073 -0.00065 -0.00138 3.12767 D14 0.00521 0.00001 -0.00021 0.00037 0.00016 0.00537 D15 -3.13666 -0.00000 -0.00010 -0.00004 -0.00014 -3.13681 D16 -0.00466 0.00000 -0.00014 -0.00011 -0.00025 -0.00491 D17 3.13461 0.00000 0.00017 -0.00017 0.00000 3.13461 D18 -3.13229 0.00002 0.00093 0.00045 0.00138 -3.13091 D19 0.00698 0.00002 0.00124 0.00040 0.00164 0.00862 D20 -0.86915 0.00000 -0.00154 0.00037 -0.00117 -0.87032 D21 -3.02570 0.00000 -0.00174 0.00043 -0.00131 -3.02701 D22 1.18718 0.00001 -0.00159 0.00040 -0.00119 1.18599 D23 2.25722 -0.00002 -0.00270 -0.00025 -0.00295 2.25427 D24 0.10067 -0.00002 -0.00290 -0.00019 -0.00309 0.09759 D25 -1.96963 -0.00001 -0.00275 -0.00022 -0.00297 -1.97260 D26 -0.00773 0.00000 0.00002 -0.00010 -0.00008 -0.00781 D27 -3.12489 -0.00000 -0.00042 0.00027 -0.00016 -3.12505 D28 0.00141 0.00000 -0.00000 0.00002 0.00002 0.00143 D29 -3.14015 -0.00000 0.00003 -0.00007 -0.00004 -3.14018 D30 1.15088 -0.00000 -0.00036 0.00027 -0.00010 1.15079 D31 -1.34874 -0.00001 0.00005 0.00006 0.00012 -1.34863 D32 -2.65770 0.00001 0.00026 0.00007 0.00032 -2.65738 D33 -3.01773 -0.00001 -0.00010 0.00009 -0.00000 -3.01773 D34 0.76582 -0.00002 0.00032 -0.00011 0.00021 0.76603 D35 -0.54313 0.00000 0.00053 -0.00011 0.00042 -0.54272 D36 -0.92274 0.00000 -0.00010 0.00017 0.00007 -0.92267 D37 2.86082 -0.00000 0.00032 -0.00004 0.00028 2.86110 D38 1.55186 0.00001 0.00053 -0.00004 0.00049 1.55235 D39 -0.03692 -0.00001 -0.00045 -0.00024 -0.00069 -0.03761 D40 -2.56371 -0.00000 0.00080 -0.00041 0.00039 -2.56331 D41 2.45122 -0.00001 -0.00078 -0.00003 -0.00081 2.45041 D42 -0.07557 0.00000 0.00047 -0.00020 0.00027 -0.07530 D43 0.09918 0.00002 0.00091 -0.00011 0.00080 0.09998 D44 2.67335 0.00001 0.00087 -0.00034 0.00053 2.67389 D45 -2.36280 0.00002 0.00039 -0.00001 0.00039 -2.36241 D46 0.21138 0.00001 0.00036 -0.00024 0.00012 0.21150 D47 -2.85445 0.00000 0.00204 -0.00000 0.00204 -2.85241 D48 0.30199 -0.00000 0.00148 0.00018 0.00165 0.30365 D49 -0.25790 -0.00000 0.00079 0.00015 0.00094 -0.25697 D50 2.89853 -0.00000 0.00023 0.00033 0.00056 2.89909 D51 2.31998 0.00000 0.00215 0.00007 0.00221 2.32219 D52 -0.80677 0.00000 0.00158 0.00024 0.00183 -0.80494 D53 0.03259 -0.00001 -0.00290 0.00017 -0.00273 0.02985 D54 3.04394 -0.00001 -0.00219 -0.00006 -0.00225 3.04169 D55 -2.52029 0.00000 -0.00159 0.00006 -0.00154 -2.52182 D56 0.49107 -0.00000 -0.00089 -0.00016 -0.00105 0.49002 D57 1.19335 -0.00001 -0.00307 0.00014 -0.00293 1.19042 D58 -2.07848 -0.00001 -0.00236 -0.00008 -0.00244 -2.08093 D59 -0.21376 -0.00002 -0.00120 0.00008 -0.00112 -0.21488 D60 -2.56573 -0.00000 -0.00073 -0.00016 -0.00090 -2.56662 D61 2.31313 -0.00001 0.00024 0.00004 0.00028 2.31340 D62 -0.03884 -0.00000 0.00070 -0.00020 0.00050 -0.03834 D63 3.13316 0.00000 -0.00016 -0.00001 -0.00018 3.13298 D64 -0.20386 0.00000 -0.00054 0.00024 -0.00031 -0.20416 D65 -0.02343 0.00000 0.00041 -0.00019 0.00021 -0.02322 D66 2.92274 0.00000 0.00003 0.00006 0.00008 2.92282 D67 -2.84835 -0.00001 -0.00001 -0.00042 -0.00043 -2.84878 D68 0.46905 -0.00000 -0.00025 -0.00019 -0.00044 0.46862 D69 0.48471 -0.00000 0.00043 -0.00068 -0.00026 0.48445 D70 -2.48107 0.00001 0.00019 -0.00045 -0.00026 -2.48134 D71 -0.25784 0.00002 -0.00055 0.00072 0.00017 -0.25767 D72 2.69553 0.00002 -0.00024 0.00047 0.00022 2.69575 D73 2.76712 -0.00001 0.00158 -0.00052 0.00105 2.76818 D74 -0.23972 -0.00001 0.00084 -0.00029 0.00055 -0.23917 D75 -0.08837 -0.00002 0.00004 -0.00010 -0.00006 -0.08843 D76 3.02571 -0.00002 0.00054 -0.00051 0.00003 3.02574 D77 1.24963 0.00001 0.00078 -0.00014 0.00064 1.25026 D78 -1.91948 0.00001 0.00127 -0.00055 0.00072 -1.91876 D79 -2.68582 -0.00000 0.00015 0.00014 0.00028 -2.68554 D80 0.42826 -0.00000 0.00064 -0.00027 0.00037 0.42863 D81 0.00553 -0.00000 -0.00001 0.00006 0.00005 0.00558 D82 -3.13611 -0.00000 -0.00005 0.00016 0.00011 -3.13599 D83 -3.14158 -0.00000 -0.00017 -0.00016 -0.00033 3.14128 D84 -0.00003 -0.00000 -0.00020 -0.00006 -0.00026 -0.00029 D85 -3.12997 -0.00001 -0.00189 -0.00028 -0.00217 -3.13214 D86 0.01166 -0.00001 -0.00181 -0.00034 -0.00214 0.00951 D87 0.01167 -0.00001 -0.00185 -0.00038 -0.00223 0.00943 D88 -3.12989 -0.00001 -0.00177 -0.00044 -0.00221 -3.13210 D89 -3.14074 -0.00000 -0.00002 -0.00007 -0.00009 -3.14083 D90 0.00177 -0.00000 -0.00013 -0.00009 -0.00021 0.00156 D91 0.00082 -0.00000 -0.00010 -0.00001 -0.00011 0.00071 D92 -3.13985 -0.00000 -0.00021 -0.00003 -0.00024 -3.14009 D93 3.14116 0.00000 -0.00002 0.00007 0.00005 3.14121 D94 -0.00049 0.00000 0.00003 0.00004 0.00007 -0.00042 D95 -0.00040 0.00000 0.00006 0.00001 0.00007 -0.00033 D96 3.14113 0.00000 0.00011 -0.00002 0.00009 3.14122 D97 -0.00060 0.00000 0.00007 0.00000 0.00007 -0.00053 D98 3.14149 0.00000 0.00001 -0.00000 0.00001 3.14150 D99 3.14008 0.00000 0.00017 0.00002 0.00019 3.14028 D100 -0.00101 0.00000 0.00012 0.00002 0.00013 -0.00087 D101 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 D102 -3.14126 0.00000 -0.00007 0.00004 -0.00003 -3.14129 D103 3.14105 0.00000 0.00006 0.00001 0.00007 3.14112 D104 -0.00017 0.00000 -0.00001 0.00005 0.00003 -0.00014 D105 0.00045 -0.00000 -0.00005 -0.00000 -0.00005 0.00040 D106 -3.14141 -0.00000 -0.00002 0.00000 -0.00002 -3.14143 D107 -3.14151 -0.00000 0.00003 -0.00004 -0.00001 -3.14152 D108 -0.00018 -0.00000 0.00005 -0.00004 0.00002 -0.00016 D109 -0.00023 0.00000 0.00001 -0.00000 0.00001 -0.00022 D110 3.14143 -0.00000 -0.00004 0.00002 -0.00001 3.14141 D111 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D112 0.00010 -0.00000 -0.00006 0.00002 -0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.000355 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.010314 0.000006 NO RMS Displacement 0.001920 0.000004 NO Predicted change in Energy=-4.701944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734635 5.274785 7.319805 2 9 0 -1.123081 7.884721 3.776002 3 9 0 3.838780 9.716821 3.963223 4 8 0 3.137494 5.676370 4.876642 5 1 0 3.372432 5.429697 3.956195 6 7 0 5.317199 7.406701 0.968299 7 7 0 4.489651 6.002905 2.516355 8 7 0 4.995332 7.111703 3.108587 9 7 0 2.018403 7.546378 8.472117 10 7 0 -0.454817 9.376468 15.434304 11 6 0 4.703038 6.229937 1.234693 12 6 0 5.478979 7.934592 2.168757 13 6 0 4.934626 7.256439 4.553736 14 6 0 3.531041 6.985523 5.059214 15 6 0 2.383055 8.044666 4.921997 16 6 0 1.045731 7.522888 4.568986 17 6 0 0.092982 8.352082 4.108863 18 6 0 0.288179 9.782220 4.197493 19 6 0 1.564391 10.219463 4.185201 20 6 0 2.593697 9.395926 4.386424 21 6 0 3.042269 7.613156 6.292124 22 6 0 2.292328 6.926485 7.363801 23 6 0 1.090927 5.481158 8.895875 24 6 0 1.334210 6.742702 9.357576 25 6 0 0.942627 7.292982 10.668392 26 6 0 0.256412 6.518439 11.610542 27 6 0 -0.105187 7.048774 12.835934 28 6 0 0.217772 8.374841 13.141035 29 6 0 0.903416 9.158783 12.209214 30 6 0 1.259819 8.617653 10.985950 31 6 0 -0.154495 8.928877 14.409816 32 1 0 4.405561 5.522680 0.473797 33 1 0 5.928928 8.888727 2.399725 34 1 0 0.837128 6.469630 4.697315 35 1 0 -0.573413 10.403831 4.435061 36 1 0 3.650973 8.417026 6.692054 37 1 0 0.580094 4.666833 9.387114 38 1 0 -0.000876 5.488821 11.391555 39 1 0 -0.636494 6.440597 13.558594 40 1 0 1.153705 10.186390 12.446009 41 1 0 1.790903 9.218514 10.258797 42 1 0 5.281607 8.251922 4.810868 43 1 0 5.595040 6.516887 5.012958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247556 0.000000 3 F 5.951954 5.292609 0.000000 4 O 2.845757 4.923487 4.201355 0.000000 5 H 3.744362 5.125353 4.312419 0.981460 0.000000 6 N 7.597465 7.041940 4.061028 4.797948 4.076542 7 N 5.585105 6.052330 4.038592 2.739691 1.910467 8 N 5.633894 6.203062 2.975677 2.939007 2.486239 9 N 2.562905 5.660114 5.324915 4.204371 5.167908 10 N 9.352144 11.772336 12.253021 11.749879 12.726814 11 C 6.837567 6.568122 4.511118 4.002644 3.133285 12 C 6.901303 6.795066 3.014415 4.232583 3.729206 13 C 4.670978 6.139660 2.757366 2.414658 2.476791 14 C 3.356184 4.910808 2.959035 1.379165 1.913740 15 C 3.720507 3.692137 2.415468 2.485973 2.957989 16 C 3.618779 2.337412 3.602973 2.807090 3.189121 17 C 4.740774 1.344631 3.989327 4.125285 4.395274 18 C 5.670805 2.402043 3.558923 5.043594 5.339971 19 C 5.857010 3.583430 2.339822 4.857205 5.124774 20 C 5.130937 4.058423 1.353626 3.790927 4.064787 21 C 2.869497 4.873886 3.237842 2.400792 3.214508 22 C 1.743867 5.045348 4.662770 2.909133 3.875406 23 C 1.714919 6.073882 7.058513 4.514508 5.441355 24 C 2.543154 6.204551 6.649609 4.946480 5.920578 25 C 3.989164 7.219580 7.695583 6.401191 7.377625 26 C 4.705554 8.071539 9.030199 7.372593 8.335704 27 C 6.079446 9.155178 10.069676 8.703379 9.672900 28 C 6.767418 9.473223 9.957151 9.170972 10.148253 29 C 6.299419 8.766355 8.770641 8.419318 9.386929 30 C 4.984058 7.628810 7.561608 7.035656 8.002727 31 C 8.196917 10.728765 11.211530 10.597047 11.574180 32 H 7.352763 6.859277 5.485267 4.584393 3.633607 33 H 7.406744 7.254861 2.738427 4.924070 4.574184 34 H 3.018382 2.587223 4.482528 2.439898 2.838747 35 H 6.321072 2.661279 4.490218 6.026169 6.367182 36 H 3.733645 5.619457 3.028409 3.327248 4.060374 37 H 2.444655 6.688811 8.095679 5.282407 6.154185 38 H 4.431361 8.062030 9.370116 7.233854 8.165003 39 H 6.775238 9.900573 11.082999 9.497543 10.454638 40 H 7.123154 9.254753 8.909983 9.031668 9.981273 41 H 4.918723 7.231662 6.639004 6.582377 7.521912 42 H 5.266794 6.498139 2.224002 3.351868 3.512886 43 H 4.665521 6.966647 3.798154 2.600881 2.690486 6 7 8 9 10 6 N 0.000000 7 N 2.247656 0.000000 8 N 2.184367 1.354948 0.000000 9 N 8.198100 6.630269 6.149674 0.000000 10 N 15.699091 14.237348 13.665891 7.611708 0.000000 11 C 1.353859 1.318991 2.091513 7.830746 15.431561 12 C 1.321341 2.197956 1.339531 7.201294 14.603550 13 C 3.608920 2.433161 1.453647 4.893069 12.325882 14 C 4.483675 2.889741 2.442338 3.774988 11.368649 15 C 4.964668 3.793896 3.314041 3.603417 10.969768 16 C 5.587834 4.287683 4.230979 4.022570 11.123962 17 C 6.168415 5.233107 5.154816 4.836775 11.384861 18 C 6.431317 5.895915 5.520386 5.124946 11.268655 19 C 5.687149 5.396438 4.752749 5.072392 11.459937 20 C 4.801882 4.313281 3.552238 4.521579 11.460779 21 C 5.793190 4.352499 3.768397 2.409383 9.945769 22 C 7.091044 5.401755 5.044539 1.299102 8.870301 23 C 9.187794 7.247194 7.169083 2.303240 7.766197 24 C 9.310482 7.570099 7.251885 1.377698 6.860318 25 C 10.641505 8.983394 8.579506 2.458684 5.385878 26 C 11.817695 10.044417 9.751541 3.743125 4.826524 27 C 13.052630 11.344606 10.983648 4.878540 3.505985 28 C 13.233177 11.694394 11.183497 5.072221 2.591277 29 C 12.202846 10.806116 10.186055 4.220064 3.506193 30 C 10.875757 9.434127 8.847304 2.835919 4.827383 31 C 14.592150 13.099000 12.551518 6.472176 1.157630 32 H 2.150616 2.099936 3.132881 8.588771 16.195423 33 H 2.149325 3.226932 2.128827 7.346295 14.522064 34 H 5.903787 4.279642 4.497440 4.099258 11.198293 35 H 7.463280 6.977406 6.603677 5.583938 11.047755 36 H 6.046358 4.895694 4.043810 2.567477 9.705925 37 H 10.041091 8.017297 8.055533 3.346302 7.734353 38 H 11.857676 9.959834 9.808333 4.102944 5.627049 39 H 13.960493 12.181952 11.889932 5.843242 3.488644 40 H 12.521949 11.279544 10.554584 4.848628 3.489014 41 H 10.101029 8.807314 8.113724 2.457646 5.643942 42 H 3.934591 3.309088 2.068771 4.954900 12.125533 43 H 4.150691 2.778324 2.083286 5.081138 12.384766 11 12 13 14 15 11 C 0.000000 12 C 2.092943 0.000000 13 C 3.481866 2.538570 0.000000 14 C 4.070805 3.612469 1.516231 0.000000 15 C 4.719298 4.144538 2.695818 1.567955 0.000000 16 C 5.115186 5.058091 3.898042 2.589565 1.478277 17 C 5.832407 5.739972 4.983961 3.819804 2.449515 18 C 6.394364 5.871449 5.300562 4.368092 2.816470 19 C 5.871365 4.960915 4.502645 3.884581 2.437790 20 C 4.940265 3.921530 3.175744 2.672321 1.468711 21 C 5.499915 4.800316 2.594273 1.467273 1.580511 22 C 6.622890 6.177338 3.871314 2.617062 2.687186 23 C 8.503043 8.398122 6.064637 4.789284 4.902334 24 C 8.808698 8.383247 6.025263 4.833316 4.740205 25 C 10.211045 9.655772 7.302493 6.185248 5.971676 26 C 11.292208 10.882463 8.498755 7.339023 7.182521 27 C 12.584845 12.072956 9.697301 8.585076 8.355451 28 C 12.902683 12.176412 9.861097 8.844421 8.505884 29 C 11.977286 11.101585 8.858663 7.921488 7.518918 30 C 10.613386 9.798509 7.531964 6.553510 6.193666 31 C 14.299083 13.511778 11.217776 10.236872 9.861019 32 H 1.080586 3.137266 4.464497 4.891906 5.498857 33 H 3.151075 1.079896 2.879716 4.055235 4.432552 34 H 5.195427 5.485116 4.174826 2.766637 2.218357 35 H 7.450147 6.918434 6.344971 5.377819 3.813590 36 H 5.972687 4.902506 2.750842 2.174799 2.208930 37 H 9.268438 9.315686 7.002111 5.728450 5.881981 38 H 11.217750 11.003209 8.616230 7.403587 7.353275 39 H 13.432554 13.013816 10.620284 9.481812 9.288785 40 H 12.407454 11.375434 9.228648 8.394166 7.918905 41 H 9.942162 8.983268 6.802974 5.920304 5.496362 42 H 4.148759 2.668409 1.085126 2.174839 2.908077 43 H 3.892723 3.180069 1.092688 2.117038 3.557981 16 17 18 19 20 16 C 0.000000 17 C 1.344250 0.000000 18 C 2.411736 1.446116 0.000000 19 C 2.772691 2.378652 1.349093 0.000000 20 C 2.436761 2.724010 2.345279 1.333482 0.000000 21 C 2.638848 3.743119 4.083789 3.662798 2.647863 22 C 3.117802 4.179004 4.711405 4.634338 3.879914 23 C 4.784629 5.670413 6.420150 6.698220 6.157830 24 C 4.860299 5.628476 6.079416 6.236530 5.773929 25 C 6.104608 6.698583 6.963988 7.140213 6.827263 26 C 7.156497 7.724257 8.099788 8.399052 8.119773 27 C 8.360133 8.826078 9.069130 9.363543 9.175365 28 C 8.653980 9.033063 9.053873 9.242455 9.128573 29 C 7.814697 8.180664 8.059458 8.120758 8.006830 30 C 6.513200 6.980427 6.955821 6.993479 6.777808 31 C 10.012955 10.320056 10.257469 10.448106 10.403800 32 H 5.662143 6.310116 6.997316 6.626201 5.795994 33 H 5.515145 6.104704 5.987350 4.899792 3.915098 34 H 1.081358 2.107998 3.394763 3.853883 3.427156 35 H 3.307476 2.181779 1.088659 2.160238 3.323977 36 H 3.477670 4.397317 4.403973 3.726515 2.718824 37 H 5.620341 6.455872 7.292775 7.672056 7.171180 38 H 7.195850 7.825898 8.382801 8.761311 8.430251 39 H 9.209467 9.668677 9.982568 10.343317 10.163503 40 H 8.315852 8.602199 8.303644 8.271077 8.225285 41 H 5.983676 6.438581 6.270195 6.159689 5.929647 42 H 4.304956 5.236858 5.258552 4.252102 2.951908 43 H 4.680316 5.870091 6.284119 5.535375 4.205885 21 22 23 24 25 21 C 0.000000 22 C 1.477301 0.000000 23 C 3.890073 2.424786 0.000000 24 C 3.615543 2.219664 1.365228 0.000000 25 C 4.864435 3.588361 2.538998 1.474579 0.000000 26 C 6.102866 4.727184 3.023538 2.507548 1.399448 27 C 7.283300 5.975557 4.405925 3.776840 2.419875 28 C 7.447518 6.306977 5.211255 4.269060 2.794602 29 C 6.478858 5.512736 4.953614 3.762296 2.420100 30 C 5.120366 4.128691 3.772868 2.484467 1.398645 31 C 8.823114 7.722878 6.621282 5.702695 4.228248 32 H 6.331002 7.342246 9.050963 9.478564 10.911262 33 H 5.011053 6.458893 8.787363 8.609794 9.786749 34 H 2.951900 3.071884 4.320810 4.694645 6.028498 35 H 4.930488 5.374190 6.848474 6.424488 7.129528 36 H 1.084745 2.125764 4.475487 3.908421 4.940635 37 H 4.931743 3.483041 1.079534 2.208800 2.944446 38 H 6.306959 4.852677 2.724062 2.737105 2.160592 39 H 8.228595 6.869465 5.064134 4.650107 3.401978 40 H 6.932425 6.144289 5.894625 4.629254 3.402395 41 H 4.458429 3.726369 4.039226 2.674026 2.143599 42 H 2.759850 4.148498 6.475045 6.207434 7.352339 43 H 3.058547 4.074572 6.036291 6.089447 7.364183 26 27 28 29 30 26 C 0.000000 27 C 1.383328 0.000000 28 C 2.406269 1.398515 0.000000 29 C 2.783601 2.421197 1.397484 0.000000 30 C 2.409074 2.783355 2.406078 1.384276 0.000000 31 C 3.716852 2.452411 1.433646 2.452484 3.717526 32 H 11.926192 13.247575 13.642995 12.775221 11.400873 33 H 11.074062 12.194689 12.176088 11.025188 9.777388 34 H 6.937746 8.213433 8.678124 7.979007 6.658798 35 H 8.201976 9.058163 8.974227 8.010532 7.033159 36 H 6.270502 7.329947 7.306025 6.207924 4.918883 37 H 2.911503 4.247071 5.288906 5.314734 4.315933 38 H 1.083636 2.128512 3.381952 3.867160 3.397566 39 H 2.144352 1.083699 2.155326 3.403041 3.867049 40 H 3.867429 3.403159 2.154238 1.083833 2.145687 41 H 3.387075 3.865820 3.390254 2.143671 1.082514 42 H 8.630939 9.739959 9.749319 8.644447 7.378359 43 H 8.486994 9.694042 9.921323 8.987605 7.673591 31 32 33 34 35 31 C 0.000000 32 H 15.053535 0.000000 33 H 13.462983 4.166548 0.000000 34 H 10.067963 5.609682 6.087477 0.000000 35 H 10.091913 8.019191 6.979869 4.187641 0.000000 36 H 8.620175 6.900244 4.882179 3.960941 5.185253 37 H 6.628135 9.737243 9.760022 5.030941 7.665935 38 H 4.579026 11.773499 11.294908 6.817411 8.536857 39 H 2.673657 14.052644 13.176436 8.983021 9.947364 40 H 2.673810 13.253627 11.198862 8.599813 8.197897 41 H 4.593410 10.781552 8.888027 6.276633 6.396160 42 H 11.052116 5.198693 2.576462 4.789869 6.249256 43 H 11.277224 4.796591 3.544869 4.768604 7.313830 36 37 38 39 40 36 H 0.000000 37 H 5.545953 0.000000 38 H 6.632925 2.242983 0.000000 39 H 8.332948 4.693353 2.450702 0.000000 40 H 6.517285 6.336512 4.950968 4.298096 0.000000 41 H 4.101695 4.789958 4.290015 4.949519 2.475218 42 H 2.495012 7.476571 8.879459 10.715760 8.892532 43 H 3.195197 6.906926 8.547380 10.576660 9.404306 41 42 43 41 H 0.000000 42 H 6.542113 0.000000 43 H 7.020618 1.774662 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203979 0.0637842 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5379526850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.001896 -0.000951 0.000607 Rot= 1.000000 0.000017 0.000002 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1674 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2001 736. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959237 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003037 0.000022358 -0.000029212 2 9 -0.000021842 0.000001336 0.000001304 3 9 -0.000028057 0.000009675 0.000004127 4 8 -0.000020207 0.000066987 0.000077583 5 1 0.000021109 -0.000020318 -0.000057402 6 7 -0.000041330 -0.000033339 0.000018589 7 7 0.000002171 -0.000001953 0.000008093 8 7 0.000047332 -0.000030606 0.000028860 9 7 -0.000014645 -0.000009489 0.000010026 10 7 0.000057285 -0.000103778 -0.000208271 11 6 0.000037674 0.000051503 -0.000049120 12 6 -0.000006981 -0.000006247 -0.000007236 13 6 -0.000042835 0.000015597 0.000005722 14 6 0.000028270 -0.000091356 -0.000019461 15 6 -0.000014273 0.000057129 0.000018292 16 6 -0.000016554 -0.000054890 -0.000011992 17 6 0.000055336 0.000051141 0.000021574 18 6 -0.000010372 -0.000038871 -0.000027213 19 6 -0.000024856 0.000034899 0.000037577 20 6 0.000045820 -0.000024119 -0.000015181 21 6 -0.000022598 0.000009368 -0.000001857 22 6 0.000003482 -0.000036561 0.000018623 23 6 0.000009545 -0.000003317 0.000015413 24 6 0.000006898 0.000025055 -0.000018037 25 6 -0.000002080 0.000002292 0.000001280 26 6 -0.000007182 0.000016931 0.000017363 27 6 0.000017434 -0.000001043 -0.000039709 28 6 -0.000005027 -0.000002941 0.000007829 29 6 -0.000009296 -0.000037296 -0.000006725 30 6 0.000006745 0.000005408 0.000003002 31 6 -0.000057911 0.000122329 0.000220153 32 1 0.000001455 0.000000916 -0.000005147 33 1 0.000010197 -0.000003752 -0.000017792 34 1 -0.000001023 0.000005467 -0.000000229 35 1 -0.000001654 0.000009765 -0.000011375 36 1 -0.000000863 0.000004302 0.000005962 37 1 0.000001624 -0.000005273 -0.000000776 38 1 -0.000004548 -0.000007097 -0.000007167 39 1 -0.000006260 -0.000000155 0.000009162 40 1 0.000000142 0.000008017 0.000005951 41 1 0.000000181 -0.000001976 -0.000004052 42 1 0.000004836 0.000000481 -0.000000960 43 1 0.000005894 -0.000006580 0.000002430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220153 RMS 0.000039275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239187 RMS 0.000020513 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.80D-07 DEPred=-4.70D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00164 0.00462 0.01023 0.01072 0.01152 Eigenvalues --- 0.01445 0.01522 0.01578 0.01698 0.01778 Eigenvalues --- 0.01804 0.01849 0.01946 0.02051 0.02114 Eigenvalues --- 0.02118 0.02136 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02319 Eigenvalues --- 0.02369 0.02404 0.02498 0.02508 0.02542 Eigenvalues --- 0.02568 0.02632 0.02906 0.03096 0.03447 Eigenvalues --- 0.04658 0.04764 0.05475 0.05785 0.06532 Eigenvalues --- 0.08684 0.08883 0.09229 0.11005 0.12584 Eigenvalues --- 0.12984 0.15621 0.15849 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.16066 0.16107 Eigenvalues --- 0.16729 0.17766 0.17961 0.20374 0.21028 Eigenvalues --- 0.22034 0.22772 0.23025 0.23159 0.23356 Eigenvalues --- 0.23961 0.24174 0.24202 0.24693 0.24806 Eigenvalues --- 0.24987 0.25003 0.25589 0.25935 0.26854 Eigenvalues --- 0.29163 0.30147 0.30676 0.31222 0.32202 Eigenvalues --- 0.33250 0.33468 0.34420 0.34809 0.35005 Eigenvalues --- 0.35234 0.35264 0.35330 0.35397 0.35460 Eigenvalues --- 0.35475 0.35499 0.35644 0.35799 0.35848 Eigenvalues --- 0.35948 0.36059 0.36193 0.40366 0.42148 Eigenvalues --- 0.42577 0.42783 0.43975 0.46044 0.46364 Eigenvalues --- 0.46870 0.47586 0.48189 0.48855 0.49732 Eigenvalues --- 0.50279 0.50590 0.51973 0.52340 0.54567 Eigenvalues --- 0.54815 0.56231 0.57559 0.59159 0.62896 Eigenvalues --- 0.63525 0.65184 1.45366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.53747434D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41526 -0.05723 -0.32707 -0.15602 0.05042 RFO-DIIS coefs: 0.12703 -0.01185 -0.02681 -0.01302 -0.00070 Iteration 1 RMS(Cart)= 0.00114504 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29543 -0.00002 -0.00009 0.00000 -0.00009 3.29534 R2 3.24073 0.00002 -0.00003 0.00006 0.00003 3.24075 R3 2.54098 0.00002 0.00029 -0.00014 0.00014 2.54113 R4 2.55798 -0.00003 -0.00021 0.00011 -0.00010 2.55788 R5 1.85469 0.00006 -0.00008 0.00015 0.00007 1.85476 R6 2.60624 -0.00005 -0.00008 -0.00004 -0.00012 2.60613 R7 2.55842 -0.00006 0.00006 -0.00013 -0.00007 2.55835 R8 2.49697 -0.00001 0.00022 -0.00015 0.00007 2.49704 R9 2.56048 0.00001 -0.00007 0.00007 -0.00001 2.56047 R10 2.49253 0.00004 -0.00000 0.00005 0.00005 2.49258 R11 2.53135 0.00002 -0.00020 0.00016 -0.00004 2.53131 R12 2.74699 0.00003 -0.00000 0.00004 0.00004 2.74704 R13 2.45495 -0.00000 0.00004 -0.00003 0.00001 2.45496 R14 2.60347 -0.00003 -0.00004 -0.00003 -0.00007 2.60340 R15 2.18760 -0.00024 -0.00009 -0.00005 -0.00014 2.18746 R16 2.04201 0.00000 0.00002 -0.00001 0.00001 2.04202 R17 2.04071 -0.00000 0.00001 -0.00002 -0.00001 2.04070 R18 2.86526 0.00002 -0.00022 0.00016 -0.00006 2.86520 R19 2.05059 0.00000 -0.00001 0.00001 -0.00000 2.05059 R20 2.06488 0.00001 0.00008 -0.00004 0.00003 2.06491 R21 2.96301 0.00005 0.00051 0.00000 0.00051 2.96352 R22 2.77274 0.00002 -0.00008 0.00007 -0.00000 2.77274 R23 2.79354 0.00002 -0.00012 0.00003 -0.00009 2.79345 R24 2.77546 0.00001 0.00001 -0.00006 -0.00005 2.77541 R25 2.98673 -0.00000 -0.00020 0.00004 -0.00015 2.98658 R26 2.54026 0.00000 -0.00005 0.00006 0.00001 2.54027 R27 2.04347 -0.00000 0.00002 -0.00003 -0.00001 2.04346 R28 2.73276 -0.00003 -0.00018 -0.00002 -0.00019 2.73257 R29 2.54942 -0.00001 0.00012 -0.00001 0.00012 2.54953 R30 2.05727 0.00000 -0.00002 0.00003 0.00001 2.05728 R31 2.51992 0.00003 0.00017 -0.00002 0.00015 2.52006 R32 2.79169 -0.00000 -0.00001 0.00002 0.00002 2.79171 R33 2.04987 0.00000 0.00004 -0.00002 0.00003 2.04990 R34 2.57991 0.00001 -0.00002 0.00003 0.00002 2.57992 R35 2.04002 0.00000 0.00002 -0.00002 0.00001 2.04003 R36 2.78655 0.00000 -0.00002 0.00003 0.00001 2.78656 R37 2.64457 -0.00000 -0.00003 0.00003 -0.00001 2.64457 R38 2.64306 -0.00000 -0.00014 0.00010 -0.00005 2.64301 R39 2.61411 -0.00001 0.00008 -0.00008 -0.00000 2.61411 R40 2.04777 0.00001 0.00002 -0.00001 0.00002 2.04779 R41 2.64281 0.00000 -0.00006 0.00004 -0.00002 2.64279 R42 2.04789 0.00001 -0.00001 0.00003 0.00001 2.04791 R43 2.64086 -0.00001 -0.00002 -0.00000 -0.00002 2.64084 R44 2.70920 0.00002 0.00002 0.00002 0.00004 2.70924 R45 2.61590 -0.00000 0.00011 -0.00008 0.00003 2.61593 R46 2.04815 0.00001 -0.00003 0.00004 0.00001 2.04816 R47 2.04566 0.00000 0.00004 -0.00002 0.00001 2.04567 A1 1.55367 -0.00001 -0.00001 -0.00003 -0.00004 1.55363 A2 1.86964 0.00000 0.00010 0.00007 0.00017 1.86981 A3 1.79674 0.00001 -0.00010 0.00007 -0.00003 1.79672 A4 1.79618 0.00001 -0.00003 0.00004 0.00001 1.79619 A5 1.90794 -0.00003 0.00012 -0.00014 -0.00002 1.90792 A6 2.09489 0.00003 0.00001 0.00002 0.00003 2.09492 A7 2.28025 0.00000 -0.00014 0.00012 -0.00002 2.28023 A8 1.95485 0.00000 0.00000 -0.00001 -0.00000 1.95484 A9 1.99786 -0.00000 0.00003 -0.00002 0.00001 1.99787 A10 2.15943 -0.00000 -0.00010 0.00004 -0.00006 2.15937 A11 2.12590 0.00001 0.00007 -0.00002 0.00004 2.12594 A12 1.92601 0.00001 -0.00002 0.00005 0.00003 1.92605 A13 2.21219 -0.00003 -0.00008 -0.00007 -0.00015 2.21204 A14 2.14498 0.00001 0.00011 0.00001 0.00012 2.14510 A15 1.93082 0.00006 0.00001 0.00013 0.00014 1.93096 A16 1.88974 -0.00002 -0.00001 0.00000 -0.00001 1.88973 A17 1.90200 -0.00002 -0.00009 0.00000 -0.00009 1.90191 A18 1.96159 -0.00002 -0.00002 0.00002 0.00001 1.96160 A19 1.87387 -0.00001 0.00019 -0.00018 0.00001 1.87387 A20 1.90504 0.00001 -0.00008 0.00002 -0.00006 1.90498 A21 1.97102 0.00000 0.00011 -0.00003 0.00007 1.97109 A22 2.00501 -0.00001 -0.00013 -0.00001 -0.00014 2.00487 A23 2.00669 -0.00001 -0.00003 0.00004 0.00001 2.00670 A24 2.12691 0.00001 0.00003 0.00002 0.00005 2.12697 A25 2.10838 0.00000 0.00007 0.00000 0.00008 2.10846 A26 2.03177 -0.00002 -0.00021 -0.00006 -0.00027 2.03150 A27 2.15122 0.00002 -0.00020 0.00012 -0.00008 2.15114 A28 1.94701 0.00000 0.00006 0.00005 0.00011 1.94712 A29 2.08055 -0.00000 0.00027 -0.00007 0.00020 2.08075 A30 2.10306 0.00000 0.00009 -0.00008 0.00001 2.10307 A31 2.10040 -0.00002 -0.00004 -0.00005 -0.00010 2.10031 A32 2.08285 0.00001 0.00009 0.00001 0.00010 2.08295 A33 2.09984 0.00001 -0.00005 0.00004 -0.00000 2.09984 A34 2.10752 -0.00001 -0.00022 0.00007 -0.00015 2.10737 A35 2.07257 -0.00002 0.00007 -0.00012 -0.00005 2.07252 A36 2.08677 0.00003 0.00016 0.00002 0.00018 2.08695 A37 2.03493 0.00000 0.00014 0.00004 0.00018 2.03511 A38 2.06148 0.00000 0.00010 -0.00009 0.00001 2.06149 A39 2.17196 -0.00001 -0.00022 0.00005 -0.00017 2.17178 A40 2.12782 -0.00000 -0.00026 -0.00000 -0.00026 2.12756 A41 2.05334 0.00002 -0.00004 -0.00000 -0.00004 2.05329 A42 2.11345 -0.00002 -0.00010 0.00000 -0.00010 2.11335 A43 2.10891 -0.00000 0.00019 0.00001 0.00020 2.10911 A44 2.18932 -0.00002 0.00004 0.00003 0.00007 2.18939 A45 2.02624 0.00001 -0.00015 0.00005 -0.00010 2.02615 A46 2.14604 -0.00001 0.00009 -0.00003 0.00007 2.14610 A47 1.92979 0.00001 -0.00024 0.00008 -0.00015 1.92964 A48 1.94107 -0.00000 0.00003 -0.00007 -0.00004 1.94103 A49 1.98891 0.00001 0.00001 0.00004 0.00005 1.98897 A50 2.19480 0.00000 0.00003 0.00000 0.00003 2.19484 A51 2.09918 -0.00001 -0.00004 -0.00004 -0.00008 2.09910 A52 1.93384 -0.00000 0.00003 -0.00000 0.00002 1.93386 A53 2.10023 -0.00000 -0.00020 0.00009 -0.00011 2.10012 A54 2.24910 0.00000 0.00017 -0.00009 0.00008 2.24919 A55 1.99345 -0.00000 -0.00003 0.00000 -0.00003 1.99343 A56 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07774 A57 2.21198 0.00001 0.00003 0.00002 0.00004 2.21202 A58 2.12015 0.00000 0.00002 -0.00001 0.00002 2.12017 A59 2.08869 -0.00000 0.00001 -0.00001 0.00000 2.08869 A60 2.07435 -0.00000 -0.00003 0.00001 -0.00002 2.07433 A61 2.10873 0.00000 0.00002 -0.00001 0.00001 2.10874 A62 2.10162 -0.00000 0.00000 -0.00001 -0.00001 2.10161 A63 2.07284 0.00000 -0.00002 0.00002 0.00000 2.07284 A64 2.09025 0.00001 0.00001 0.00001 0.00003 2.09027 A65 2.09869 0.00000 -0.00002 0.00003 0.00000 2.09869 A66 2.09425 -0.00001 0.00001 -0.00004 -0.00003 2.09422 A67 2.09410 -0.00002 -0.00003 -0.00002 -0.00005 2.09405 A68 2.09387 0.00001 0.00005 -0.00001 0.00004 2.09391 A69 2.09522 0.00000 -0.00002 0.00003 0.00001 2.09523 A70 2.09008 0.00001 -0.00002 0.00005 0.00003 2.09011 A71 2.09380 -0.00001 0.00003 -0.00005 -0.00002 2.09378 A72 2.09930 -0.00000 -0.00001 -0.00000 -0.00001 2.09929 A73 2.10887 -0.00001 0.00005 -0.00005 -0.00000 2.10887 A74 2.07653 -0.00000 0.00004 -0.00002 0.00001 2.07654 A75 2.09778 0.00001 -0.00009 0.00008 -0.00001 2.09777 A76 3.14186 -0.00003 -0.00016 -0.00003 -0.00019 3.14167 A77 3.14177 0.00000 -0.00003 -0.00001 -0.00003 3.14174 D1 0.00927 -0.00001 0.00007 -0.00027 -0.00019 0.00908 D2 3.12495 -0.00001 0.00015 -0.00019 -0.00003 3.12492 D3 -0.00801 0.00001 -0.00006 0.00027 0.00021 -0.00780 D4 3.13890 0.00000 0.00015 0.00010 0.00025 3.13915 D5 -0.81441 -0.00000 0.00077 0.00001 0.00078 -0.81362 D6 1.73193 0.00002 0.00080 -0.00002 0.00078 1.73272 D7 2.95314 -0.00000 0.00054 -0.00001 0.00053 2.95367 D8 -0.00824 0.00001 0.00002 0.00023 0.00025 -0.00799 D9 3.13395 0.00000 -0.00002 0.00008 0.00006 3.13401 D10 0.00763 -0.00001 0.00016 -0.00036 -0.00020 0.00743 D11 -3.13180 -0.00000 -0.00010 -0.00002 -0.00012 -3.13192 D12 -0.00025 -0.00000 0.00027 -0.00021 0.00005 -0.00020 D13 3.12767 -0.00001 -0.00074 -0.00006 -0.00080 3.12687 D14 0.00537 -0.00000 -0.00018 -0.00001 -0.00019 0.00518 D15 -3.13681 0.00000 -0.00014 0.00013 -0.00001 -3.13681 D16 -0.00491 0.00001 -0.00028 0.00038 0.00010 -0.00482 D17 3.13461 0.00000 -0.00003 0.00005 0.00002 3.13463 D18 -3.13091 0.00001 0.00087 0.00021 0.00107 -3.12984 D19 0.00862 0.00001 0.00111 -0.00012 0.00100 0.00961 D20 -0.87032 0.00000 -0.00053 -0.00003 -0.00056 -0.87089 D21 -3.02701 -0.00001 -0.00050 -0.00015 -0.00065 -3.02766 D22 1.18599 0.00001 -0.00035 -0.00017 -0.00052 1.18547 D23 2.25427 -0.00001 -0.00178 0.00015 -0.00163 2.25264 D24 0.09759 -0.00001 -0.00175 0.00003 -0.00172 0.09587 D25 -1.97260 0.00000 -0.00160 0.00001 -0.00159 -1.97419 D26 -0.00781 0.00001 -0.00006 0.00018 0.00013 -0.00769 D27 -3.12505 0.00000 -0.00014 0.00011 -0.00003 -3.12508 D28 0.00143 0.00000 0.00001 0.00003 0.00004 0.00147 D29 -3.14018 -0.00000 -0.00000 -0.00008 -0.00008 -3.14026 D30 1.15079 -0.00000 -0.00025 -0.00011 -0.00036 1.15043 D31 -1.34863 -0.00001 -0.00022 -0.00007 -0.00029 -1.34892 D32 -2.65738 -0.00000 -0.00004 -0.00008 -0.00012 -2.65750 D33 -3.01773 0.00001 -0.00028 0.00001 -0.00027 -3.01801 D34 0.76603 -0.00001 -0.00025 0.00005 -0.00020 0.76583 D35 -0.54272 0.00001 -0.00007 0.00003 -0.00003 -0.54275 D36 -0.92267 -0.00000 -0.00026 -0.00008 -0.00034 -0.92301 D37 2.86110 -0.00001 -0.00023 -0.00004 -0.00027 2.86083 D38 1.55235 -0.00000 -0.00005 -0.00005 -0.00010 1.55225 D39 -0.03761 -0.00001 -0.00047 0.00010 -0.00037 -0.03798 D40 -2.56331 -0.00002 0.00014 -0.00011 0.00003 -2.56328 D41 2.45041 0.00000 -0.00042 0.00005 -0.00037 2.45003 D42 -0.07530 -0.00000 0.00019 -0.00016 0.00003 -0.07527 D43 0.09998 0.00001 0.00045 -0.00003 0.00043 0.10041 D44 2.67389 0.00000 0.00031 -0.00004 0.00027 2.67416 D45 -2.36241 0.00001 0.00019 -0.00003 0.00016 -2.36225 D46 0.21150 0.00000 0.00005 -0.00005 0.00000 0.21150 D47 -2.85241 -0.00001 0.00104 -0.00014 0.00089 -2.85152 D48 0.30365 -0.00001 0.00074 0.00010 0.00084 0.30448 D49 -0.25697 0.00000 0.00042 0.00006 0.00049 -0.25648 D50 2.89909 0.00000 0.00012 0.00030 0.00043 2.89952 D51 2.32219 0.00000 0.00114 -0.00013 0.00101 2.32320 D52 -0.80494 0.00000 0.00084 0.00011 0.00095 -0.80398 D53 0.02985 -0.00001 -0.00142 0.00009 -0.00133 0.02852 D54 3.04169 -0.00000 -0.00104 0.00016 -0.00088 3.04081 D55 -2.52182 -0.00000 -0.00076 -0.00007 -0.00083 -2.52265 D56 0.49002 -0.00000 -0.00038 0.00000 -0.00038 0.48964 D57 1.19042 0.00000 -0.00155 0.00012 -0.00143 1.18899 D58 -2.08093 0.00000 -0.00118 0.00019 -0.00098 -2.08191 D59 -0.21488 -0.00001 -0.00060 -0.00006 -0.00066 -0.21554 D60 -2.56662 -0.00000 -0.00046 -0.00001 -0.00048 -2.56710 D61 2.31340 -0.00001 0.00018 -0.00023 -0.00005 2.31336 D62 -0.03834 -0.00001 0.00032 -0.00018 0.00014 -0.03820 D63 3.13298 0.00000 -0.00013 0.00018 0.00005 3.13303 D64 -0.20416 -0.00000 -0.00010 0.00001 -0.00009 -0.20425 D65 -0.02322 0.00000 0.00017 -0.00007 0.00011 -0.02311 D66 2.92282 -0.00000 0.00020 -0.00023 -0.00003 2.92279 D67 -2.84878 -0.00001 -0.00026 -0.00030 -0.00055 -2.84933 D68 0.46862 -0.00000 -0.00036 -0.00029 -0.00065 0.46797 D69 0.48445 -0.00001 -0.00025 -0.00016 -0.00041 0.48404 D70 -2.48134 -0.00000 -0.00035 -0.00015 -0.00050 -2.48184 D71 -0.25767 0.00002 0.00031 0.00022 0.00054 -0.25713 D72 2.69575 0.00002 0.00046 0.00020 0.00067 2.69642 D73 2.76818 -0.00001 0.00043 -0.00007 0.00036 2.76854 D74 -0.23917 -0.00001 0.00004 -0.00015 -0.00011 -0.23928 D75 -0.08843 -0.00001 -0.00003 -0.00028 -0.00031 -0.08874 D76 3.02574 -0.00001 0.00006 -0.00019 -0.00014 3.02560 D77 1.25026 -0.00000 0.00040 -0.00031 0.00009 1.25035 D78 -1.91876 0.00000 0.00049 -0.00023 0.00026 -1.91850 D79 -2.68554 -0.00001 0.00016 -0.00030 -0.00014 -2.68568 D80 0.42863 -0.00000 0.00024 -0.00021 0.00003 0.42866 D81 0.00558 -0.00001 0.00005 -0.00023 -0.00019 0.00539 D82 -3.13599 -0.00000 0.00006 -0.00011 -0.00006 -3.13605 D83 3.14128 -0.00000 -0.00019 -0.00004 -0.00024 3.14104 D84 -0.00029 -0.00000 -0.00018 0.00008 -0.00011 -0.00040 D85 -3.13214 -0.00000 -0.00119 -0.00023 -0.00143 -3.13357 D86 0.00951 -0.00001 -0.00116 -0.00030 -0.00145 0.00806 D87 0.00943 -0.00001 -0.00120 -0.00036 -0.00157 0.00787 D88 -3.13210 -0.00001 -0.00117 -0.00042 -0.00159 -3.13369 D89 -3.14083 -0.00000 -0.00003 -0.00008 -0.00011 -3.14093 D90 0.00156 -0.00000 -0.00009 -0.00010 -0.00019 0.00137 D91 0.00071 -0.00000 -0.00006 -0.00002 -0.00008 0.00063 D92 -3.14009 -0.00000 -0.00013 -0.00004 -0.00017 -3.14026 D93 3.14121 0.00000 0.00000 0.00008 0.00008 3.14129 D94 -0.00042 0.00000 0.00003 0.00006 0.00008 -0.00034 D95 -0.00033 0.00000 0.00004 0.00002 0.00006 -0.00027 D96 3.14122 0.00000 0.00006 -0.00000 0.00006 3.14129 D97 -0.00053 0.00000 0.00004 -0.00000 0.00004 -0.00049 D98 3.14150 0.00000 0.00001 -0.00001 0.00000 3.14150 D99 3.14028 0.00000 0.00011 0.00002 0.00013 3.14040 D100 -0.00087 0.00000 0.00008 0.00001 0.00009 -0.00079 D101 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D102 -3.14129 0.00000 -0.00003 0.00003 -0.00000 -3.14129 D103 3.14112 0.00000 0.00003 0.00003 0.00006 3.14118 D104 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D105 0.00040 -0.00000 -0.00003 -0.00001 -0.00004 0.00036 D106 -3.14143 -0.00000 -0.00001 -0.00001 -0.00002 -3.14145 D107 -3.14152 -0.00000 0.00000 -0.00002 -0.00002 -3.14154 D108 -0.00016 -0.00000 0.00002 -0.00002 -0.00001 -0.00017 D109 -0.00022 -0.00000 0.00001 -0.00001 -0.00000 -0.00022 D110 3.14141 -0.00000 -0.00002 0.00002 -0.00000 3.14141 D111 -3.14158 -0.00000 -0.00001 -0.00001 -0.00002 3.14159 D112 0.00005 -0.00000 -0.00003 0.00002 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000239 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.005753 0.000006 NO RMS Displacement 0.001145 0.000004 NO Predicted change in Energy=-1.716316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734526 5.274644 7.319956 2 9 0 -1.122639 7.883703 3.774271 3 9 0 3.838742 9.717478 3.965199 4 8 0 3.137439 5.676474 4.876550 5 1 0 3.372974 5.429566 3.956282 6 7 0 5.315919 7.407567 0.968375 7 7 0 4.490852 6.002496 2.516599 8 7 0 4.995616 7.111713 3.108820 9 7 0 2.018233 7.546282 8.472201 10 7 0 -0.454045 9.376420 15.434682 11 6 0 4.703384 6.230019 1.234853 12 6 0 5.477848 7.935317 2.168916 13 6 0 4.934564 7.256582 4.553963 14 6 0 3.531010 6.985523 5.059348 15 6 0 2.382715 8.044750 4.922255 16 6 0 1.045745 7.522590 4.568673 17 6 0 0.093203 8.351511 4.107616 18 6 0 0.287920 9.781640 4.195767 19 6 0 1.564011 10.219460 4.184663 20 6 0 2.593330 9.396049 4.386849 21 6 0 3.041991 7.613065 6.292205 22 6 0 2.292180 6.926308 7.363929 23 6 0 1.091062 5.481012 8.896143 24 6 0 1.334173 6.742639 9.357735 25 6 0 0.942679 7.292989 10.668555 26 6 0 0.255096 6.519012 11.610168 27 6 0 -0.106286 7.049373 12.835612 28 6 0 0.218214 8.374914 13.141326 29 6 0 0.905165 9.158291 12.210011 30 6 0 1.261368 8.617138 10.986680 31 6 0 -0.153817 8.929006 14.410175 32 1 0 4.406329 5.522616 0.473922 33 1 0 5.926900 8.889909 2.399719 34 1 0 0.837176 6.469360 4.697251 35 1 0 -0.574105 10.403164 4.432017 36 1 0 3.650597 8.417024 6.692142 37 1 0 0.580530 4.666542 9.387462 38 1 0 -0.003516 5.489823 11.390676 39 1 0 -0.638664 6.441625 13.557856 40 1 0 1.156642 10.185511 12.447251 41 1 0 1.793465 9.217610 10.259936 42 1 0 5.281410 8.252117 4.811069 43 1 0 5.595065 6.517168 5.013321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.248091 0.000000 3 F 5.951546 5.292872 0.000000 4 O 2.846027 4.922921 4.201440 0.000000 5 H 3.744705 5.125081 4.313144 0.981496 0.000000 6 N 7.597258 7.039516 4.061858 4.797529 4.076164 7 N 5.585637 6.052435 4.040394 2.739961 1.910651 8 N 5.634110 6.202567 2.976869 2.938979 2.486117 9 N 2.562908 5.661226 5.323665 4.204463 5.168107 10 N 9.352176 11.774567 12.251261 11.750001 12.727035 11 C 6.837788 6.567028 4.512733 4.002568 3.133192 12 C 6.901076 6.793104 3.014862 4.232158 3.728801 13 C 4.671086 6.139293 2.757440 2.414635 2.476646 14 C 3.356309 4.910662 2.958959 1.379102 1.913827 15 C 3.720565 3.692061 2.415366 2.486046 2.958530 16 C 3.619010 2.337385 3.603131 2.806798 3.189321 17 C 4.741328 1.344706 3.989388 4.124859 4.395176 18 C 5.671529 2.401979 3.558879 5.043373 5.339987 19 C 5.857503 3.583612 2.339776 4.857273 5.125191 20 C 5.130949 4.058432 1.353572 3.790923 4.065246 21 C 2.869486 4.874155 3.237024 2.400744 3.214616 22 C 1.743820 5.046112 4.661958 2.909227 3.875618 23 C 1.714934 6.075110 7.057733 4.514752 5.441690 24 C 2.543194 6.205886 6.648457 4.946665 5.920858 25 C 3.989217 7.221193 7.694174 6.401360 7.377892 26 C 4.705644 8.072288 9.028746 7.372882 8.336068 27 C 6.079532 9.156253 10.068081 8.703635 9.673237 28 C 6.767512 9.475279 9.955502 9.171149 10.148528 29 C 6.299459 8.769166 8.769007 8.419367 9.387093 30 C 4.984076 7.631531 7.560080 7.035683 8.002874 31 C 8.197036 10.730971 11.209806 10.597232 11.574464 32 H 7.353109 6.858318 5.487079 4.584418 3.633636 33 H 7.406408 7.252438 2.737883 4.923612 4.573774 34 H 3.018470 2.587109 4.482809 2.439678 2.839098 35 H 6.322316 2.661053 4.490134 6.026173 6.367294 36 H 3.733635 5.619803 3.027012 3.327209 4.060408 37 H 2.444601 6.690204 8.094988 5.282620 6.154483 38 H 4.431462 8.061807 9.368763 7.234243 8.165447 39 H 6.775343 9.901129 11.081401 9.497867 10.455033 40 H 7.123182 9.258187 8.908307 9.031638 9.981367 41 H 4.918734 7.235111 6.637526 6.582307 7.521980 42 H 5.266901 6.497886 2.223526 3.351840 3.512774 43 H 4.665640 6.966363 3.798053 2.601037 2.690334 6 7 8 9 10 6 N 0.000000 7 N 2.247656 0.000000 8 N 2.184406 1.354945 0.000000 9 N 8.197645 6.630710 6.149757 0.000000 10 N 15.698501 14.237706 13.665818 7.611683 0.000000 11 C 1.353820 1.319018 2.091539 7.830822 15.431593 12 C 1.321379 2.197918 1.339511 7.200811 14.602900 13 C 3.608971 2.433201 1.453669 4.893005 12.325619 14 C 4.483312 2.890193 2.442449 3.774984 11.368580 15 C 4.964157 3.795026 3.314567 3.603253 10.969580 16 C 5.586570 4.288410 4.231013 4.022912 11.124577 17 C 6.166250 5.233406 5.154449 4.837741 11.386499 18 C 6.429079 5.896285 5.520178 5.126275 11.270667 19 C 5.685777 5.397372 4.753045 5.072985 11.460637 20 C 4.801304 4.314468 3.552820 4.521335 11.460432 21 C 5.792767 4.352969 3.768547 2.409340 9.945681 22 C 7.090678 5.402240 5.044690 1.299107 8.870280 23 C 9.187520 7.247696 7.169228 2.303196 7.766213 24 C 9.310091 7.570573 7.251987 1.377662 6.860307 25 C 10.641046 8.983835 8.579554 2.458647 5.385861 26 C 11.817327 10.044970 9.751756 3.743097 4.826445 27 C 13.052200 11.345116 10.983796 4.878510 3.505888 28 C 13.232653 11.694812 11.183489 5.072222 2.591222 29 C 12.202220 10.806407 10.185870 4.220038 3.506215 30 C 10.875150 9.434416 8.847123 2.835875 4.827409 31 C 14.591600 13.099411 12.551487 6.472192 1.157554 32 H 2.150553 2.099990 3.132918 8.588987 16.195660 33 H 2.149275 3.226926 2.128872 7.345614 14.521138 34 H 5.902872 4.280486 4.497594 4.099378 11.198691 35 H 7.460751 6.977714 6.603505 5.586150 11.051121 36 H 6.045975 4.896033 4.043898 2.567374 9.705696 37 H 10.040824 8.017740 8.055631 3.346281 7.734479 38 H 11.857424 9.960493 9.808720 4.102925 5.626953 39 H 13.960126 12.182534 11.890184 5.843223 3.488493 40 H 12.521228 11.279735 10.554252 4.848597 3.489081 41 H 10.100349 8.807505 8.113386 2.457612 5.643981 42 H 3.934559 3.309135 2.068780 4.954837 12.125208 43 H 4.151183 2.778092 2.083254 5.081008 12.384338 11 12 13 14 15 11 C 0.000000 12 C 2.092919 0.000000 13 C 3.481920 2.538560 0.000000 14 C 4.070873 3.612047 1.516197 0.000000 15 C 4.719712 4.143995 2.696068 1.568227 0.000000 16 C 5.115019 5.056947 3.897935 2.589545 1.478229 17 C 5.831575 5.738134 4.983661 3.819717 2.449410 18 C 6.393539 5.869616 5.300521 4.368257 2.816512 19 C 5.871343 4.959704 4.502849 3.884907 2.437967 20 C 4.940765 3.920894 3.175945 2.672477 1.468683 21 C 5.499987 4.799871 2.594302 1.467271 1.580430 22 C 6.623012 6.176952 3.871328 2.617116 2.687169 23 C 8.503248 8.397802 6.064626 4.789352 4.902336 24 C 8.808835 8.382818 6.025212 4.833344 4.740086 25 C 10.211148 9.655268 7.302377 6.185240 5.971500 26 C 11.292384 10.882109 8.498910 7.339107 7.182118 27 C 12.584986 12.072524 9.697361 8.585119 8.355065 28 C 12.902768 12.175828 9.860904 8.844399 8.505716 29 C 11.977284 11.100841 8.858195 7.921361 7.518943 30 C 10.613385 9.797783 7.531489 6.553374 6.193731 31 C 14.299162 13.511161 11.217555 10.236847 9.860858 32 H 1.080591 3.137242 4.464573 4.892077 5.499440 33 H 3.151019 1.079891 2.879801 4.054702 4.431561 34 H 5.195483 5.484282 4.174787 2.766637 2.218372 35 H 7.449086 6.916504 6.345178 5.378269 3.813822 36 H 5.972718 4.902087 2.750819 2.174744 2.208758 37 H 9.268625 9.315364 7.002045 5.728488 5.882026 38 H 11.218001 11.003029 8.616654 7.403763 7.352701 39 H 13.432745 13.013484 10.620504 9.481911 9.288290 40 H 12.407383 11.374549 9.227964 8.393965 7.919070 41 H 9.942105 8.982403 6.802225 5.920084 5.496695 42 H 4.148773 2.668318 1.085124 2.174811 2.908229 43 H 3.892861 3.180491 1.092705 2.117026 3.558228 16 17 18 19 20 16 C 0.000000 17 C 1.344255 0.000000 18 C 2.411777 1.446013 0.000000 19 C 2.772936 2.378749 1.349155 0.000000 20 C 2.436787 2.723907 2.345231 1.333559 0.000000 21 C 2.638891 3.743406 4.084443 3.663257 2.647775 22 C 3.118110 4.179747 4.712455 4.634955 3.879860 23 C 4.785089 5.671462 6.421368 6.698851 6.157763 24 C 4.860723 5.629585 6.080796 6.237129 5.773713 25 C 6.105071 6.699851 6.965563 7.140808 6.826957 26 C 7.156462 7.724802 8.100566 8.399089 8.119176 27 C 8.360226 8.826850 9.070148 9.363667 9.174770 28 C 8.654573 9.034606 9.055759 9.243124 9.128240 29 C 7.815710 8.182847 8.062112 8.121968 8.006765 30 C 6.514242 6.982600 6.958460 6.994746 6.777801 31 C 10.013596 10.321688 10.259446 10.448794 10.403461 32 H 5.662191 6.309472 6.996621 6.626364 5.796676 33 H 5.513584 6.102361 5.984904 4.897809 3.913765 34 H 1.081354 2.107999 3.394756 3.854126 3.427235 35 H 3.307612 2.181699 1.088665 2.160202 3.323998 36 H 3.477698 4.397627 4.404732 3.726938 2.718580 37 H 5.620868 6.457032 7.294076 7.672760 7.171173 38 H 7.195332 7.825700 8.382800 8.760892 8.429460 39 H 9.209295 9.669040 9.983134 10.343141 10.162764 40 H 8.317177 8.604881 8.306911 8.272694 8.225412 41 H 5.985203 6.441434 6.273670 6.161598 5.929989 42 H 4.304861 5.236623 5.258610 4.252279 2.952003 43 H 4.680266 5.869890 6.284183 5.535614 4.206048 21 22 23 24 25 21 C 0.000000 22 C 1.477309 0.000000 23 C 3.890020 2.424715 0.000000 24 C 3.615488 2.219634 1.365237 0.000000 25 C 4.864360 3.588337 2.539039 1.474585 0.000000 26 C 6.102824 4.727171 3.023610 2.507563 1.399445 27 C 7.283238 5.975541 4.405997 3.776855 2.419878 28 C 7.447455 6.306989 5.211345 4.269104 2.794639 29 C 6.478747 5.512718 4.953651 3.762300 2.420092 30 C 5.120242 4.128657 3.772882 2.484454 1.398620 31 C 8.823056 7.722906 6.621400 5.702759 4.228306 32 H 6.331178 7.342491 9.051327 9.478857 10.911537 33 H 5.010438 6.458351 8.786890 8.609176 9.786024 34 H 2.951804 3.071972 4.321108 4.694869 6.028761 35 H 4.931643 5.375893 6.850458 6.426793 7.132197 36 H 1.084758 2.125753 4.475377 3.908295 4.940459 37 H 4.931673 3.482955 1.079537 2.208855 2.944584 38 H 6.306954 4.852670 2.724128 2.737117 2.160591 39 H 8.228558 6.869461 5.064217 4.650130 3.401988 40 H 6.932287 6.144266 5.894656 4.629254 3.402385 41 H 4.458281 3.726344 4.039241 2.674023 2.143589 42 H 2.759918 4.148537 6.475018 6.207364 7.352187 43 H 3.058549 4.074531 6.036221 6.089332 7.363984 26 27 28 29 30 26 C 0.000000 27 C 1.383326 0.000000 28 C 2.406279 1.398506 0.000000 29 C 2.783558 2.421145 1.397473 0.000000 30 C 2.409036 2.783328 2.406105 1.384292 0.000000 31 C 3.716896 2.452453 1.433667 2.452496 3.717570 32 H 11.926505 13.247870 13.643278 12.775448 11.401094 33 H 11.073522 12.194047 12.175239 11.024141 9.776375 34 H 6.937557 8.213370 8.678517 7.979757 6.659565 35 H 8.203662 9.060197 8.977396 8.014682 7.037220 36 H 6.270475 7.329860 7.305820 6.207556 4.918487 37 H 2.911696 4.247274 5.289120 5.314882 4.316046 38 H 1.083645 2.128520 3.381965 3.867126 3.397536 39 H 2.144361 1.083707 2.155305 3.402994 3.867030 40 H 3.867390 3.403112 2.154217 1.083838 2.145699 41 H 3.387055 3.865800 3.390275 2.143685 1.082520 42 H 8.631062 9.739977 9.749062 8.643900 7.377815 43 H 8.487265 9.694167 9.920999 8.986826 7.672798 31 32 33 34 35 31 C 0.000000 32 H 15.053822 0.000000 33 H 13.462084 4.166473 0.000000 34 H 10.068407 5.609963 6.086297 0.000000 35 H 10.095218 8.018165 6.977338 4.187705 0.000000 36 H 8.619960 6.900362 4.881606 3.960849 5.186620 37 H 6.628387 9.737597 9.759562 5.031311 7.668015 38 H 4.579077 11.773841 11.294589 6.816758 8.537531 39 H 2.673684 14.052966 13.175916 8.982716 9.948814 40 H 2.673795 13.253817 11.197627 8.600833 8.202855 41 H 4.593439 10.781749 8.886827 6.277805 6.401216 42 H 11.051819 5.198730 2.576441 4.789822 6.249619 43 H 11.276855 4.796704 3.545551 4.768615 7.314200 36 37 38 39 40 36 H 0.000000 37 H 5.545825 0.000000 38 H 6.633044 2.243160 0.000000 39 H 8.332945 4.693564 2.450716 0.000000 40 H 6.516796 6.336658 4.950940 4.298052 0.000000 41 H 4.101101 4.790057 4.290002 4.949507 2.475221 42 H 2.495031 7.476496 8.879861 10.715943 8.891737 43 H 3.195129 6.906771 8.548111 10.577058 9.403172 41 42 43 41 H 0.000000 42 H 6.541261 0.000000 43 H 7.019368 1.774636 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203578 0.0637818 0.0616379 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5013180476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000586 -0.000303 0.000204 Rot= 1.000000 0.000004 -0.000003 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1210 318. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2239 199. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959256 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008892 0.000019876 -0.000009479 2 9 0.000016515 0.000019465 0.000002882 3 9 0.000009329 0.000011391 -0.000011071 4 8 -0.000007052 0.000033208 0.000051075 5 1 0.000014304 -0.000004295 -0.000028796 6 7 0.000013802 -0.000028413 0.000060705 7 7 -0.000006134 -0.000023875 0.000003675 8 7 0.000020986 -0.000017638 0.000036644 9 7 0.000003326 -0.000004292 -0.000004186 10 7 0.000014074 -0.000025859 -0.000046622 11 6 -0.000003511 0.000043246 -0.000033053 12 6 -0.000018610 0.000029131 -0.000061913 13 6 0.000013289 0.000004427 0.000000862 14 6 -0.000018796 -0.000052629 -0.000013691 15 6 0.000008365 0.000030449 -0.000019935 16 6 -0.000002463 -0.000030234 -0.000001090 17 6 -0.000016550 0.000002576 0.000009136 18 6 0.000006891 -0.000004686 -0.000012342 19 6 -0.000004412 0.000014131 0.000020124 20 6 -0.000013557 -0.000020253 0.000011105 21 6 -0.000001503 0.000009152 -0.000005210 22 6 -0.000000127 -0.000006643 0.000002562 23 6 -0.000009588 -0.000014267 0.000009778 24 6 0.000001811 0.000003101 -0.000006988 25 6 -0.000003327 -0.000013428 -0.000000135 26 6 -0.000010055 0.000005444 0.000016203 27 6 0.000007286 -0.000013527 -0.000026015 28 6 0.000001573 0.000009419 0.000005703 29 6 -0.000001483 -0.000025431 -0.000015544 30 6 0.000008392 0.000028495 0.000012729 31 6 -0.000017038 0.000029716 0.000048850 32 1 0.000000475 -0.000003464 0.000003353 33 1 0.000004768 -0.000001826 -0.000004041 34 1 0.000001200 0.000006063 0.000000114 35 1 -0.000005693 -0.000000188 -0.000007931 36 1 -0.000002549 -0.000003758 0.000006582 37 1 -0.000001416 0.000002002 0.000004808 38 1 -0.000003409 -0.000001374 -0.000005240 39 1 -0.000003980 0.000000097 0.000004094 40 1 0.000000562 0.000005529 0.000003405 41 1 -0.000001758 -0.000004779 -0.000000860 42 1 0.000002206 -0.000003615 -0.000001284 43 1 -0.000005035 -0.000002445 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061913 RMS 0.000017792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054786 RMS 0.000008871 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.96D-07 DEPred=-1.72D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.21D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00156 0.00432 0.00915 0.01075 0.01168 Eigenvalues --- 0.01443 0.01456 0.01556 0.01698 0.01788 Eigenvalues --- 0.01804 0.01848 0.01942 0.02056 0.02114 Eigenvalues --- 0.02118 0.02128 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02325 Eigenvalues --- 0.02393 0.02436 0.02500 0.02519 0.02536 Eigenvalues --- 0.02610 0.02753 0.03007 0.03156 0.03459 Eigenvalues --- 0.04642 0.05052 0.05516 0.05775 0.06513 Eigenvalues --- 0.08565 0.08884 0.09251 0.11033 0.12476 Eigenvalues --- 0.13021 0.15832 0.15855 0.15955 0.15992 Eigenvalues --- 0.16000 0.16000 0.16007 0.16057 0.16109 Eigenvalues --- 0.16841 0.17739 0.17949 0.20422 0.21056 Eigenvalues --- 0.22031 0.22715 0.22947 0.23146 0.23369 Eigenvalues --- 0.23911 0.24172 0.24198 0.24695 0.24845 Eigenvalues --- 0.24991 0.25014 0.25722 0.25937 0.27307 Eigenvalues --- 0.29464 0.30166 0.30955 0.31292 0.32630 Eigenvalues --- 0.33233 0.33372 0.34494 0.34893 0.35008 Eigenvalues --- 0.35227 0.35277 0.35359 0.35408 0.35459 Eigenvalues --- 0.35475 0.35508 0.35659 0.35801 0.35845 Eigenvalues --- 0.35957 0.36058 0.36222 0.40356 0.42069 Eigenvalues --- 0.42184 0.42758 0.44287 0.46017 0.46467 Eigenvalues --- 0.46989 0.47845 0.48118 0.49044 0.49761 Eigenvalues --- 0.50366 0.51291 0.52219 0.52378 0.54492 Eigenvalues --- 0.55496 0.56302 0.57696 0.59800 0.61864 Eigenvalues --- 0.64070 0.65177 1.36472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.32642366D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97748 0.38647 -0.32564 -0.08207 -0.04101 RFO-DIIS coefs: 0.06303 0.02174 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062628 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29534 -0.00001 -0.00006 0.00001 -0.00005 3.29529 R2 3.24075 0.00001 -0.00001 0.00004 0.00002 3.24078 R3 2.54113 -0.00002 0.00018 -0.00014 0.00004 2.54116 R4 2.55788 0.00001 -0.00015 0.00012 -0.00003 2.55785 R5 1.85476 0.00003 -0.00003 0.00008 0.00005 1.85480 R6 2.60613 -0.00003 -0.00004 -0.00003 -0.00007 2.60605 R7 2.55835 -0.00003 0.00002 -0.00007 -0.00005 2.55830 R8 2.49704 -0.00004 0.00011 -0.00012 -0.00000 2.49704 R9 2.56047 0.00002 -0.00006 0.00008 0.00001 2.56049 R10 2.49258 0.00001 0.00001 0.00002 0.00003 2.49261 R11 2.53131 0.00003 -0.00010 0.00011 0.00001 2.53132 R12 2.74704 -0.00000 0.00000 -0.00001 -0.00000 2.74703 R13 2.45496 -0.00001 0.00002 -0.00002 0.00000 2.45496 R14 2.60340 0.00000 -0.00003 0.00000 -0.00003 2.60338 R15 2.18746 -0.00005 -0.00007 -0.00000 -0.00007 2.18739 R16 2.04202 0.00000 0.00000 0.00000 0.00001 2.04203 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86520 0.00001 -0.00014 0.00012 -0.00002 2.86518 R19 2.05059 -0.00000 -0.00000 0.00000 -0.00000 2.05059 R20 2.06491 -0.00000 0.00004 -0.00003 0.00002 2.06493 R21 2.96352 0.00002 0.00022 -0.00003 0.00019 2.96371 R22 2.77274 -0.00000 -0.00001 0.00000 -0.00001 2.77273 R23 2.79345 0.00001 -0.00001 0.00002 0.00000 2.79345 R24 2.77541 0.00000 0.00003 -0.00004 -0.00001 2.77539 R25 2.98658 0.00000 -0.00011 0.00007 -0.00005 2.98653 R26 2.54027 0.00001 -0.00004 0.00004 0.00000 2.54028 R27 2.04346 -0.00001 0.00001 -0.00002 -0.00001 2.04345 R28 2.73257 -0.00001 -0.00007 0.00002 -0.00006 2.73251 R29 2.54953 -0.00000 0.00004 -0.00002 0.00002 2.54955 R30 2.05728 0.00000 -0.00001 0.00002 0.00000 2.05728 R31 2.52006 0.00001 0.00009 -0.00004 0.00005 2.52011 R32 2.79171 -0.00000 -0.00001 0.00001 -0.00000 2.79171 R33 2.04990 -0.00000 0.00002 -0.00001 0.00001 2.04990 R34 2.57992 0.00000 -0.00001 0.00001 0.00001 2.57993 R35 2.04003 0.00000 0.00001 -0.00001 0.00000 2.04003 R36 2.78656 -0.00000 -0.00001 0.00001 0.00000 2.78656 R37 2.64457 0.00000 -0.00002 0.00001 -0.00000 2.64456 R38 2.64301 0.00001 -0.00008 0.00006 -0.00001 2.64300 R39 2.61411 -0.00002 0.00004 -0.00004 -0.00001 2.61410 R40 2.04779 0.00000 0.00002 -0.00001 0.00001 2.04780 R41 2.64279 0.00001 -0.00003 0.00003 -0.00000 2.64279 R42 2.04791 0.00000 -0.00000 0.00001 0.00001 2.04792 R43 2.64084 -0.00000 -0.00001 -0.00000 -0.00001 2.64083 R44 2.70924 0.00000 0.00002 0.00000 0.00002 2.70926 R45 2.61593 -0.00001 0.00006 -0.00005 0.00001 2.61594 R46 2.04816 0.00001 -0.00001 0.00002 0.00001 2.04817 R47 2.04567 -0.00000 0.00002 -0.00002 0.00000 2.04567 A1 1.55363 0.00001 -0.00000 -0.00000 -0.00001 1.55362 A2 1.86981 -0.00001 0.00010 -0.00007 0.00003 1.86984 A3 1.79672 0.00003 -0.00010 0.00013 0.00003 1.79674 A4 1.79619 -0.00001 -0.00008 0.00007 -0.00001 1.79618 A5 1.90792 -0.00001 0.00010 -0.00010 -0.00000 1.90791 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09493 A7 2.28023 0.00001 -0.00011 0.00010 -0.00001 2.28022 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99787 0.00000 0.00009 -0.00009 -0.00000 1.99787 A10 2.15937 0.00000 -0.00009 0.00009 0.00000 2.15937 A11 2.12594 -0.00000 0.00000 -0.00000 0.00000 2.12594 A12 1.92605 -0.00001 -0.00000 -0.00001 -0.00001 1.92603 A13 2.21204 -0.00000 -0.00008 0.00003 -0.00005 2.21199 A14 2.14510 0.00001 0.00008 -0.00002 0.00007 2.14516 A15 1.93096 0.00000 -0.00002 0.00004 0.00002 1.93099 A16 1.88973 -0.00000 -0.00003 0.00003 -0.00000 1.88973 A17 1.90191 0.00000 -0.00003 0.00000 -0.00003 1.90188 A18 1.96160 0.00000 0.00000 0.00001 0.00001 1.96161 A19 1.87387 -0.00000 0.00013 -0.00012 0.00001 1.87388 A20 1.90498 0.00000 -0.00004 0.00004 -0.00001 1.90498 A21 1.97109 -0.00000 0.00007 -0.00004 0.00003 1.97112 A22 2.00487 -0.00000 -0.00007 0.00006 -0.00000 2.00487 A23 2.00670 -0.00000 -0.00002 -0.00003 -0.00004 2.00666 A24 2.12697 0.00001 0.00003 0.00002 0.00005 2.12702 A25 2.10846 0.00000 -0.00001 -0.00001 -0.00002 2.10845 A26 2.03150 -0.00001 -0.00007 -0.00001 -0.00008 2.03142 A27 2.15114 0.00002 -0.00004 0.00008 0.00003 2.15117 A28 1.94712 -0.00000 -0.00001 0.00003 0.00003 1.94715 A29 2.08075 -0.00000 0.00011 -0.00007 0.00005 2.08080 A30 2.10307 0.00000 0.00003 -0.00006 -0.00003 2.10304 A31 2.10031 -0.00001 -0.00003 -0.00003 -0.00006 2.10025 A32 2.08295 0.00000 0.00004 0.00000 0.00004 2.08299 A33 2.09984 0.00001 -0.00001 0.00002 0.00001 2.09986 A34 2.10737 0.00001 -0.00012 0.00009 -0.00003 2.10734 A35 2.07252 -0.00002 0.00002 -0.00007 -0.00005 2.07246 A36 2.08695 0.00001 0.00011 -0.00002 0.00009 2.08704 A37 2.03511 0.00000 0.00002 0.00003 0.00005 2.03517 A38 2.06149 -0.00001 0.00008 -0.00009 -0.00001 2.06148 A39 2.17178 0.00001 -0.00010 0.00007 -0.00003 2.17175 A40 2.12756 -0.00000 -0.00006 -0.00001 -0.00007 2.12749 A41 2.05329 0.00001 0.00003 -0.00002 0.00002 2.05331 A42 2.11335 -0.00002 -0.00005 -0.00000 -0.00005 2.11330 A43 2.10911 0.00000 0.00003 0.00002 0.00005 2.10916 A44 2.18939 -0.00002 0.00002 -0.00005 -0.00002 2.18937 A45 2.02615 0.00001 -0.00007 0.00006 -0.00000 2.02614 A46 2.14610 -0.00001 0.00006 0.00000 0.00006 2.14617 A47 1.92964 0.00001 -0.00010 0.00007 -0.00003 1.92961 A48 1.94103 0.00000 0.00000 -0.00004 -0.00004 1.94099 A49 1.98897 0.00000 0.00001 0.00001 0.00002 1.98899 A50 2.19484 -0.00001 0.00003 -0.00002 0.00001 2.19484 A51 2.09910 0.00001 -0.00003 0.00001 -0.00003 2.09907 A52 1.93386 -0.00001 0.00001 -0.00002 -0.00001 1.93385 A53 2.10012 0.00001 -0.00012 0.00010 -0.00002 2.10011 A54 2.24919 0.00000 0.00011 -0.00008 0.00002 2.24921 A55 1.99343 0.00001 -0.00002 0.00001 -0.00000 1.99342 A56 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 A57 2.21202 -0.00001 0.00001 -0.00000 0.00001 2.21203 A58 2.12017 -0.00000 0.00001 0.00000 0.00001 2.12018 A59 2.08869 -0.00000 0.00001 -0.00001 -0.00000 2.08869 A60 2.07433 0.00000 -0.00002 0.00001 -0.00001 2.07432 A61 2.10874 -0.00000 0.00001 -0.00000 0.00001 2.10874 A62 2.10161 -0.00000 -0.00000 -0.00002 -0.00002 2.10159 A63 2.07284 0.00000 -0.00001 0.00002 0.00001 2.07285 A64 2.09027 0.00000 0.00001 0.00000 0.00001 2.09029 A65 2.09869 0.00000 -0.00001 0.00003 0.00001 2.09871 A66 2.09422 -0.00000 0.00001 -0.00003 -0.00003 2.09419 A67 2.09405 -0.00000 -0.00002 -0.00001 -0.00003 2.09402 A68 2.09391 0.00000 0.00003 -0.00001 0.00002 2.09393 A69 2.09523 0.00000 -0.00001 0.00002 0.00001 2.09524 A70 2.09011 0.00001 -0.00001 0.00004 0.00003 2.09014 A71 2.09378 -0.00001 0.00001 -0.00004 -0.00003 2.09375 A72 2.09929 -0.00000 -0.00001 0.00000 -0.00000 2.09929 A73 2.10887 -0.00001 0.00002 -0.00004 -0.00001 2.10886 A74 2.07654 -0.00000 0.00003 -0.00003 -0.00001 2.07654 A75 2.09777 0.00001 -0.00005 0.00007 0.00002 2.09779 A76 3.14167 -0.00001 -0.00002 -0.00009 -0.00011 3.14156 A77 3.14174 0.00000 0.00001 0.00005 0.00006 3.14180 D1 0.00908 0.00000 0.00004 0.00003 0.00007 0.00915 D2 3.12492 0.00000 0.00008 0.00001 0.00009 3.12500 D3 -0.00780 -0.00000 -0.00004 -0.00003 -0.00007 -0.00787 D4 3.13915 0.00000 0.00008 -0.00002 0.00006 3.13921 D5 -0.81362 -0.00000 0.00045 -0.00016 0.00028 -0.81334 D6 1.73272 0.00001 0.00051 -0.00009 0.00042 1.73313 D7 2.95367 0.00000 0.00038 -0.00005 0.00033 2.95400 D8 -0.00799 -0.00001 -0.00004 -0.00017 -0.00021 -0.00820 D9 3.13401 -0.00000 -0.00001 -0.00002 -0.00004 3.13397 D10 0.00743 0.00001 0.00010 0.00020 0.00030 0.00773 D11 -3.13192 0.00000 -0.00003 0.00003 -0.00000 -3.13192 D12 -0.00020 0.00000 0.00011 0.00005 0.00016 -0.00004 D13 3.12687 -0.00000 -0.00053 0.00020 -0.00033 3.12654 D14 0.00518 0.00001 -0.00004 0.00008 0.00003 0.00522 D15 -3.13681 -0.00000 -0.00006 -0.00007 -0.00013 -3.13695 D16 -0.00482 -0.00001 -0.00014 -0.00016 -0.00030 -0.00512 D17 3.13463 0.00000 -0.00001 -0.00000 -0.00001 3.13462 D18 -3.12984 -0.00001 0.00058 -0.00033 0.00025 -3.12959 D19 0.00961 0.00001 0.00071 -0.00017 0.00054 0.01015 D20 -0.87089 0.00000 0.00004 -0.00011 -0.00007 -0.87095 D21 -3.02766 0.00000 0.00007 -0.00016 -0.00009 -3.02775 D22 1.18547 0.00000 0.00016 -0.00023 -0.00007 1.18540 D23 2.25264 -0.00000 -0.00075 0.00008 -0.00067 2.25197 D24 0.09587 -0.00000 -0.00071 0.00002 -0.00069 0.09517 D25 -1.97419 -0.00000 -0.00063 -0.00004 -0.00067 -1.97486 D26 -0.00769 -0.00000 -0.00003 -0.00003 -0.00006 -0.00775 D27 -3.12508 -0.00000 -0.00006 -0.00001 -0.00008 -3.12515 D28 0.00147 0.00000 -0.00000 0.00001 0.00001 0.00148 D29 -3.14026 -0.00000 -0.00000 -0.00001 -0.00001 -3.14028 D30 1.15043 0.00000 -0.00014 0.00003 -0.00010 1.15032 D31 -1.34892 -0.00000 -0.00017 -0.00005 -0.00022 -1.34914 D32 -2.65750 -0.00000 -0.00007 -0.00010 -0.00016 -2.65766 D33 -3.01801 0.00001 -0.00019 0.00011 -0.00008 -3.01809 D34 0.76583 -0.00000 -0.00023 0.00002 -0.00020 0.76563 D35 -0.54275 -0.00000 -0.00012 -0.00002 -0.00014 -0.54289 D36 -0.92301 0.00000 -0.00016 0.00008 -0.00008 -0.92309 D37 2.86083 -0.00000 -0.00020 -0.00001 -0.00020 2.86063 D38 1.55225 -0.00000 -0.00009 -0.00005 -0.00014 1.55211 D39 -0.03798 -0.00000 -0.00020 0.00004 -0.00016 -0.03815 D40 -2.56328 -0.00001 0.00003 -0.00016 -0.00013 -2.56342 D41 2.45003 0.00000 -0.00012 0.00009 -0.00003 2.45000 D42 -0.07527 -0.00000 0.00011 -0.00011 -0.00000 -0.07527 D43 0.10041 0.00000 0.00024 -0.00009 0.00014 0.10055 D44 2.67416 -0.00000 0.00014 -0.00014 0.00000 2.67416 D45 -2.36225 0.00001 0.00013 0.00004 0.00018 -2.36207 D46 0.21150 0.00000 0.00004 -0.00000 0.00004 0.21154 D47 -2.85152 -0.00001 0.00026 -0.00014 0.00012 -2.85139 D48 0.30448 -0.00001 0.00013 -0.00002 0.00011 0.30459 D49 -0.25648 0.00000 0.00005 0.00005 0.00010 -0.25638 D50 2.89952 0.00000 -0.00008 0.00017 0.00009 2.89961 D51 2.32320 0.00000 0.00028 -0.00011 0.00017 2.32337 D52 -0.80398 0.00000 0.00015 0.00001 0.00016 -0.80383 D53 0.02852 0.00000 -0.00031 0.00014 -0.00017 0.02835 D54 3.04081 0.00000 -0.00021 0.00013 -0.00008 3.04073 D55 -2.52265 -0.00000 -0.00007 -0.00004 -0.00011 -2.52276 D56 0.48964 -0.00000 0.00003 -0.00005 -0.00002 0.48962 D57 1.18899 0.00000 -0.00034 0.00013 -0.00020 1.18878 D58 -2.08191 0.00000 -0.00024 0.00013 -0.00011 -2.08203 D59 -0.21554 0.00000 -0.00023 0.00010 -0.00014 -0.21568 D60 -2.56710 -0.00000 -0.00018 0.00006 -0.00011 -2.56721 D61 2.31336 -0.00000 0.00001 -0.00006 -0.00004 2.31331 D62 -0.03820 -0.00000 0.00007 -0.00009 -0.00002 -0.03823 D63 3.13303 -0.00000 -0.00001 0.00001 -0.00000 3.13303 D64 -0.20425 -0.00000 0.00002 -0.00000 0.00002 -0.20423 D65 -0.02311 -0.00000 0.00013 -0.00012 0.00001 -0.02310 D66 2.92279 -0.00000 0.00016 -0.00013 0.00003 2.92282 D67 -2.84933 -0.00000 -0.00017 -0.00003 -0.00020 -2.84953 D68 0.46797 -0.00000 -0.00013 -0.00012 -0.00025 0.46772 D69 0.48404 -0.00001 -0.00018 -0.00004 -0.00022 0.48382 D70 -2.48184 -0.00001 -0.00015 -0.00012 -0.00027 -2.48212 D71 -0.25713 0.00001 0.00029 0.00003 0.00032 -0.25681 D72 2.69642 0.00001 0.00027 0.00011 0.00038 2.69680 D73 2.76854 -0.00000 -0.00009 -0.00000 -0.00009 2.76844 D74 -0.23928 -0.00001 -0.00020 0.00001 -0.00019 -0.23947 D75 -0.08874 -0.00000 -0.00018 -0.00015 -0.00033 -0.08907 D76 3.02560 -0.00000 -0.00015 -0.00017 -0.00032 3.02528 D77 1.25035 -0.00000 0.00002 -0.00021 -0.00019 1.25016 D78 -1.91850 -0.00001 0.00006 -0.00023 -0.00017 -1.91867 D79 -2.68568 -0.00000 -0.00007 -0.00013 -0.00021 -2.68588 D80 0.42866 -0.00000 -0.00004 -0.00015 -0.00019 0.42847 D81 0.00539 0.00000 0.00003 0.00002 0.00005 0.00544 D82 -3.13605 0.00000 0.00003 0.00004 0.00007 -3.13598 D83 3.14104 -0.00000 -0.00010 0.00001 -0.00009 3.14095 D84 -0.00040 -0.00000 -0.00010 0.00003 -0.00007 -0.00046 D85 -3.13357 -0.00001 -0.00045 -0.00026 -0.00071 -3.13428 D86 0.00806 -0.00001 -0.00044 -0.00028 -0.00071 0.00735 D87 0.00787 -0.00001 -0.00045 -0.00029 -0.00074 0.00713 D88 -3.13369 -0.00001 -0.00044 -0.00030 -0.00074 -3.13443 D89 -3.14093 -0.00000 -0.00001 -0.00004 -0.00005 -3.14098 D90 0.00137 -0.00000 -0.00003 -0.00006 -0.00009 0.00127 D91 0.00063 -0.00000 -0.00002 -0.00003 -0.00005 0.00058 D92 -3.14026 -0.00000 -0.00005 -0.00005 -0.00010 -3.14035 D93 3.14129 0.00000 -0.00000 0.00004 0.00004 3.14133 D94 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00030 D95 -0.00027 0.00000 0.00001 0.00003 0.00004 -0.00023 D96 3.14129 0.00000 0.00002 0.00002 0.00004 3.14132 D97 -0.00049 0.00000 0.00002 0.00001 0.00003 -0.00047 D98 3.14150 -0.00000 0.00001 -0.00001 0.00000 3.14150 D99 3.14040 0.00000 0.00004 0.00003 0.00007 3.14047 D100 -0.00079 0.00000 0.00003 0.00001 0.00005 -0.00074 D101 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D102 -3.14129 -0.00000 -0.00001 0.00001 -0.00000 -3.14129 D103 3.14118 0.00000 0.00001 0.00003 0.00004 3.14122 D104 -0.00010 0.00000 -0.00000 0.00003 0.00003 -0.00007 D105 0.00036 -0.00000 -0.00001 -0.00001 -0.00002 0.00034 D106 -3.14145 -0.00000 -0.00000 -0.00002 -0.00002 -3.14147 D107 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D108 -0.00017 -0.00000 0.00001 -0.00002 -0.00001 -0.00017 D109 -0.00022 -0.00000 0.00000 -0.00001 -0.00000 -0.00022 D110 3.14141 -0.00000 -0.00001 0.00000 -0.00000 3.14141 D111 3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14158 D112 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003348 0.000006 NO RMS Displacement 0.000626 0.000004 NO Predicted change in Energy=-5.552572D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734322 5.274793 7.319834 2 9 0 -1.122648 7.883209 3.773525 3 9 0 3.838352 9.717894 3.965480 4 8 0 3.137498 5.676618 4.876666 5 1 0 3.373427 5.429509 3.956526 6 7 0 5.315940 7.407471 0.968592 7 7 0 4.491454 6.002249 2.516970 8 7 0 4.995875 7.111694 3.109075 9 7 0 2.018137 7.546356 8.472185 10 7 0 -0.453297 9.376085 15.435060 11 6 0 4.703814 6.229766 1.235180 12 6 0 5.477568 7.935488 2.169054 13 6 0 4.934519 7.256838 4.554176 14 6 0 3.530924 6.985685 5.059366 15 6 0 2.382449 8.044853 4.922153 16 6 0 1.045628 7.522442 4.568369 17 6 0 0.093080 8.351226 4.107070 18 6 0 0.287508 9.781373 4.195082 19 6 0 1.563514 10.219484 4.184428 20 6 0 2.592920 9.396191 4.386807 21 6 0 3.041693 7.613258 6.292119 22 6 0 2.291980 6.926427 7.363863 23 6 0 1.090875 5.481122 8.896045 24 6 0 1.334083 6.742712 9.357700 25 6 0 0.942717 7.293013 10.668580 26 6 0 0.254398 6.519301 11.609870 27 6 0 -0.106798 7.049599 12.835391 28 6 0 0.218600 8.374822 13.141525 29 6 0 0.906251 9.157930 12.210510 30 6 0 1.262282 8.616851 10.987093 31 6 0 -0.153236 8.928857 14.410466 32 1 0 4.407062 5.522153 0.474322 33 1 0 5.926268 8.890290 2.399677 34 1 0 0.837171 6.469197 4.696972 35 1 0 -0.574739 10.402777 4.430845 36 1 0 3.650170 8.417315 6.692068 37 1 0 0.580390 4.666614 9.387354 38 1 0 -0.004976 5.490373 11.390026 39 1 0 -0.639754 6.442062 13.557394 40 1 0 1.158414 10.184915 12.448065 41 1 0 1.794918 9.217129 10.260581 42 1 0 5.281197 8.252462 4.811154 43 1 0 5.595048 6.517592 5.013782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.248088 0.000000 3 F 5.951452 5.292867 0.000000 4 O 2.845951 4.922886 4.201591 0.000000 5 H 3.744655 5.125312 4.313523 0.981520 0.000000 6 N 7.597011 7.039133 4.062347 4.797344 4.075959 7 N 5.585559 6.052692 4.041131 2.739963 1.910586 8 N 5.634041 6.202665 2.977510 2.938943 2.486012 9 N 2.562901 5.661750 5.323453 4.204361 5.168078 10 N 9.352175 11.775743 12.250974 11.749875 12.726980 11 C 6.837606 6.566942 4.513380 4.002466 3.133060 12 C 6.900849 6.792637 3.015153 4.231972 3.728592 13 C 4.671041 6.139302 2.757707 2.414617 2.476554 14 C 3.356284 4.910669 2.959065 1.379065 1.913829 15 C 3.720507 3.692043 2.415356 2.486102 2.958799 16 C 3.618947 2.337382 3.603164 2.806783 3.189571 17 C 4.741305 1.344726 3.989347 4.124838 4.395426 18 C 5.671561 2.401931 3.558826 5.043413 5.340274 19 C 5.857466 3.583642 2.339747 4.857391 5.125581 20 C 5.130862 4.058408 1.353555 3.791009 4.065574 21 C 2.869466 4.874211 3.236882 2.400679 3.214622 22 C 1.743793 5.046350 4.661819 2.909136 3.875594 23 C 1.714946 6.075354 7.057573 4.514676 5.441650 24 C 2.543202 6.206390 6.648242 4.946568 5.920820 25 C 3.989229 7.221901 7.693913 6.401255 7.377849 26 C 4.705676 8.072473 9.028423 7.372817 8.336046 27 C 6.079559 9.156653 10.067738 8.703554 9.673206 28 C 6.767546 9.476289 9.955212 9.171050 10.148497 29 C 6.299458 8.770637 8.768768 8.419220 9.387030 30 C 4.984071 7.632935 7.559860 7.035533 8.002809 31 C 8.197080 10.732085 11.209508 10.597138 11.574439 32 H 7.352942 6.858354 5.487792 4.584352 3.633556 33 H 7.406225 7.251820 2.737894 4.923454 4.573596 34 H 3.018424 2.587098 4.482879 2.439668 2.839333 35 H 6.322518 2.660920 4.490100 6.026279 6.367604 36 H 3.733631 5.619872 3.026748 3.327151 4.060389 37 H 2.444602 6.690434 8.094842 5.282539 6.154425 38 H 4.431490 8.061387 9.368404 7.234203 8.165429 39 H 6.775390 9.901222 11.081034 9.497820 10.455025 40 H 7.123182 9.260062 8.908110 9.031478 9.981302 41 H 4.918707 7.236949 6.637370 6.582118 7.521892 42 H 5.266906 6.497865 2.223614 3.351822 3.512697 43 H 4.665579 6.966391 3.798270 2.601075 2.690226 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184398 1.354952 0.000000 9 N 8.197482 6.630698 6.149700 0.000000 10 N 15.698352 14.237640 13.665681 7.611670 0.000000 11 C 1.353794 1.319032 2.091549 7.830742 15.431517 12 C 1.321376 2.197926 1.339517 7.200594 14.602650 13 C 3.608959 2.433209 1.453667 4.892842 12.325316 14 C 4.483148 2.890249 2.442456 3.774946 11.368512 15 C 4.964098 3.795396 3.314819 3.603325 10.969724 16 C 5.586339 4.288699 4.231158 4.023199 11.125095 17 C 6.165954 5.233718 5.154593 4.838171 11.387372 18 C 6.428902 5.896694 5.520445 5.126792 11.271653 19 C 5.685923 5.397992 4.753508 5.073180 11.461046 20 C 4.801463 4.315039 3.553268 4.521347 11.460529 21 C 5.792624 4.353034 3.768575 2.409322 9.945647 22 C 7.090503 5.402236 5.044659 1.299108 8.870265 23 C 9.187302 7.247628 7.169157 2.303185 7.766204 24 C 9.309900 7.570526 7.251909 1.377647 6.860297 25 C 10.640863 8.983783 8.579457 2.458630 5.385850 26 C 11.817143 10.044940 9.751720 3.743085 4.826399 27 C 13.052015 11.345073 10.983731 4.878492 3.505835 28 C 13.232496 11.694766 11.183376 5.072220 2.591193 29 C 12.202057 10.806328 10.185687 4.220016 3.506235 30 C 10.874977 9.434335 8.846942 2.835849 4.827428 31 C 14.591452 13.099367 12.551368 6.472197 1.157516 32 H 2.150532 2.100006 3.132932 8.588957 16.195665 33 H 2.149245 3.226953 2.128915 7.345407 14.520884 34 H 5.902589 4.280682 4.497670 4.099657 11.199189 35 H 7.460506 6.978100 6.603789 5.587001 11.052674 36 H 6.045888 4.896095 4.043934 2.567278 9.705544 37 H 10.040582 8.017638 8.055539 3.346276 7.734493 38 H 11.857222 9.960473 9.808738 4.102907 5.626904 39 H 13.959952 12.182516 11.890168 5.843218 3.488393 40 H 12.521083 11.279650 10.554029 4.848581 3.489120 41 H 10.100175 8.807398 8.113138 2.457573 5.644021 42 H 3.934527 3.309144 2.068776 4.954724 12.124946 43 H 4.151308 2.778051 2.083237 5.080669 12.383719 11 12 13 14 15 11 C 0.000000 12 C 2.092918 0.000000 13 C 3.481930 2.538558 0.000000 14 C 4.070808 3.611849 1.516186 0.000000 15 C 4.719856 4.143824 2.696189 1.568330 0.000000 16 C 5.115025 5.056621 3.897976 2.589572 1.478231 17 C 5.831570 5.737722 4.983686 3.819731 2.449375 18 C 6.393644 5.869310 5.300655 4.368364 2.816543 19 C 5.871746 4.959656 4.503073 3.885058 2.438015 20 C 4.941141 3.920877 3.176150 2.672587 1.468675 21 C 5.499938 4.799685 2.594276 1.467268 1.580406 22 C 6.622916 6.176748 3.871243 2.617097 2.687193 23 C 8.503096 8.397583 6.064536 4.789327 4.902315 24 C 8.808719 8.382591 6.025057 4.833304 4.740118 25 C 10.211042 9.655029 7.302173 6.185188 5.971559 26 C 11.292268 10.881916 8.498842 7.339090 7.182024 27 C 12.584872 12.072311 9.697234 8.585085 8.355012 28 C 12.902691 12.175585 9.860646 8.844348 8.505833 29 C 11.977207 11.100547 8.857796 7.921264 7.519192 30 C 10.613299 9.797485 7.531094 6.553273 6.193985 31 C 14.299097 13.510917 11.217279 10.236797 9.860996 32 H 1.080594 3.137242 4.464589 4.892052 5.499661 33 H 3.151005 1.079891 2.879861 4.054521 4.431287 34 H 5.195408 5.483947 4.174809 2.766658 2.218396 35 H 7.449122 6.916186 6.345397 5.378478 3.813942 36 H 5.972701 4.901959 2.750789 2.174742 2.208720 37 H 9.268441 9.315135 7.001950 5.728457 5.882001 38 H 11.217856 11.002873 8.616719 7.403770 7.352452 39 H 13.432637 13.013310 10.620467 9.481907 9.288166 40 H 12.407330 11.374229 9.227464 8.393852 7.919437 41 H 9.942026 8.982056 6.801683 5.919941 5.497112 42 H 4.148766 2.668282 1.085123 2.174808 2.908292 43 H 3.892939 3.180678 1.092713 2.117026 3.558330 16 17 18 19 20 16 C 0.000000 17 C 1.344258 0.000000 18 C 2.411817 1.445983 0.000000 19 C 2.773023 2.378770 1.349165 0.000000 20 C 2.436804 2.723859 2.345219 1.333584 0.000000 21 C 2.638908 3.743442 4.084584 3.663303 2.647727 22 C 3.118238 4.179942 4.712727 4.635051 3.879840 23 C 4.785166 5.671629 6.421574 6.698865 6.157688 24 C 4.860955 5.629967 6.081235 6.237254 5.773682 25 C 6.105391 6.700381 6.966162 7.140998 6.826946 26 C 7.156471 7.724894 8.100697 8.398948 8.118979 27 C 8.360342 8.827105 9.070447 9.363615 9.174614 28 C 8.655029 9.035358 9.056599 9.243439 9.128289 29 C 7.816429 8.183995 8.063412 8.122616 8.006994 30 C 6.514959 6.983718 6.959721 6.995386 6.778034 31 C 10.014097 10.322514 10.260366 10.449153 10.403533 32 H 5.662298 6.309592 6.996837 6.626882 5.797139 33 H 5.513155 6.101792 5.984407 4.897522 3.913545 34 H 1.081350 2.108006 3.394780 3.854209 3.427266 35 H 3.307693 2.181668 1.088667 2.160195 3.324037 36 H 3.477720 4.397667 4.404895 3.726957 2.718493 37 H 5.620926 6.457185 7.294260 7.672766 7.171098 38 H 7.195004 7.825315 8.382449 8.760440 8.429090 39 H 9.209251 9.669053 9.983171 10.342911 10.162515 40 H 8.318118 8.606367 8.308614 8.273633 8.225799 41 H 5.986207 6.442961 6.275424 6.162621 5.930437 42 H 4.304871 5.236606 5.258711 4.252426 2.952120 43 H 4.680314 5.869923 6.284308 5.535802 4.206210 21 22 23 24 25 21 C 0.000000 22 C 1.477309 0.000000 23 C 3.890004 2.424694 0.000000 24 C 3.615464 2.219619 1.365241 0.000000 25 C 4.864326 3.588322 2.539051 1.474586 0.000000 26 C 6.102806 4.727164 3.023633 2.507569 1.399443 27 C 7.283209 5.975528 4.406017 3.776857 2.419877 28 C 7.447429 6.306991 5.211377 4.269123 2.794658 29 C 6.478695 5.512699 4.953653 3.762292 2.420082 30 C 5.120185 4.128633 3.772884 2.484446 1.398613 31 C 8.823034 7.722915 6.621444 5.702787 4.228334 32 H 6.331170 7.342433 9.051199 9.478786 10.911486 33 H 5.010258 6.458169 8.786709 8.608969 9.785798 34 H 2.951828 3.072106 4.321212 4.695116 6.029088 35 H 4.931971 5.376401 6.850910 6.427564 7.133207 36 H 1.084763 2.125731 4.475347 3.908216 4.940344 37 H 4.931654 3.482932 1.079538 2.208872 2.944622 38 H 6.306940 4.852654 2.724136 2.737111 2.160583 39 H 8.228547 6.869462 5.064253 4.650145 3.401996 40 H 6.932232 6.144252 5.894664 4.629252 3.402380 41 H 4.458200 3.726307 4.039230 2.674005 2.143579 42 H 2.759930 4.148506 6.474987 6.207265 7.352033 43 H 3.058472 4.074344 6.036043 6.089017 7.363573 26 27 28 29 30 26 C 0.000000 27 C 1.383322 0.000000 28 C 2.406284 1.398505 0.000000 29 C 2.783531 2.421117 1.397466 0.000000 30 C 2.409024 2.783319 2.406123 1.384295 0.000000 31 C 3.716915 2.452473 1.433676 2.452507 3.717596 32 H 11.926414 13.247795 13.643275 12.775471 11.401103 33 H 11.073363 12.193858 12.174994 11.023822 9.776055 34 H 6.937600 8.213514 8.678969 7.980433 6.660237 35 H 8.204100 9.060859 8.978749 8.016618 7.039074 36 H 6.270447 7.329794 7.305681 6.207319 4.918238 37 H 2.911752 4.247330 5.289187 5.314915 4.316077 38 H 1.083651 2.128529 3.381978 3.867105 3.397523 39 H 2.144370 1.083712 2.155291 3.402964 3.867027 40 H 3.867368 3.403085 2.154199 1.083843 2.145705 41 H 3.387043 3.865793 3.390295 2.143702 1.082522 42 H 8.631054 9.739905 9.748843 8.643523 7.377444 43 H 8.487103 9.693898 9.920469 8.986050 7.672040 31 32 33 34 35 31 C 0.000000 32 H 15.053838 0.000000 33 H 13.461831 4.166452 0.000000 34 H 10.068902 5.609973 6.085899 0.000000 35 H 10.096679 8.018285 6.976844 4.187763 0.000000 36 H 8.619816 6.900378 4.881491 3.960876 5.187008 37 H 6.628467 9.737428 9.759379 5.031394 7.668434 38 H 4.579106 11.773686 11.294489 6.816471 8.537362 39 H 2.673683 14.052877 13.175778 8.982712 9.949140 40 H 2.673784 13.253890 11.197258 8.601697 8.205309 41 H 4.593468 10.781791 8.886433 6.278706 6.403660 42 H 11.051577 5.198732 2.576463 4.789827 6.249838 43 H 11.276286 4.796761 3.545836 4.768659 7.314421 36 37 38 39 40 36 H 0.000000 37 H 5.545798 0.000000 38 H 6.633090 2.243196 0.000000 39 H 8.332933 4.693635 2.450742 0.000000 40 H 6.516499 6.336696 4.950923 4.298018 0.000000 41 H 4.100725 4.790072 4.289985 4.949505 2.475244 42 H 2.495048 7.476463 8.879995 10.715966 8.891238 43 H 3.195018 6.906594 8.548212 10.576945 9.402209 41 42 43 41 H 0.000000 42 H 6.540717 0.000000 43 H 7.018361 1.774637 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203250 0.0637809 0.0616384 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4840511896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000175 -0.000139 0.000087 Rot= 1.000000 0.000002 -0.000005 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2456 2404. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2387 1976. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959262 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002701 0.000016030 -0.000002649 2 9 0.000024574 0.000020793 0.000003491 3 9 0.000023732 0.000003686 -0.000011593 4 8 -0.000004924 0.000015397 0.000022370 5 1 0.000006241 0.000000323 -0.000013558 6 7 -0.000009730 0.000001003 0.000047314 7 7 0.000000174 -0.000020934 -0.000000232 8 7 -0.000010460 0.000003979 0.000028359 9 7 0.000003205 0.000001453 -0.000009352 10 7 -0.000010209 0.000014580 0.000033999 11 6 0.000008818 0.000016783 -0.000017660 12 6 0.000018167 0.000007289 -0.000060484 13 6 0.000020520 0.000002996 -0.000005691 14 6 -0.000026612 -0.000024218 0.000007707 15 6 0.000014708 0.000010860 -0.000029667 16 6 0.000005699 -0.000012428 0.000002019 17 6 -0.000036353 -0.000014771 -0.000000103 18 6 0.000008830 0.000006599 -0.000002799 19 6 0.000006111 0.000008165 0.000008913 20 6 -0.000029689 -0.000020738 0.000016640 21 6 0.000007778 0.000009313 0.000000961 22 6 0.000006462 0.000003925 -0.000001918 23 6 -0.000004253 -0.000018266 0.000009136 24 6 -0.000005412 -0.000004860 -0.000002945 25 6 -0.000004494 -0.000015447 -0.000000726 26 6 -0.000010195 -0.000001627 0.000012749 27 6 0.000000664 -0.000016601 -0.000014798 28 6 0.000002419 0.000011982 0.000001071 29 6 0.000003082 -0.000012454 -0.000015785 30 6 0.000007874 0.000031354 0.000015462 31 6 0.000008513 -0.000018354 -0.000035574 32 1 -0.000001585 -0.000002049 0.000005517 33 1 0.000001791 -0.000002297 0.000002825 34 1 0.000002228 0.000004041 0.000000686 35 1 -0.000005656 -0.000003260 -0.000004329 36 1 -0.000003024 -0.000005770 0.000004938 37 1 -0.000000785 0.000003832 0.000005721 38 1 -0.000002946 0.000001711 -0.000002620 39 1 -0.000002541 -0.000000596 0.000000350 40 1 0.000000827 0.000003204 0.000001128 41 1 -0.000002350 -0.000004189 0.000001555 42 1 0.000000913 -0.000001919 -0.000000923 43 1 -0.000009409 0.000001479 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060484 RMS 0.000014013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038498 RMS 0.000006844 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= -5.08D-08 DEPred=-5.55D-08 R= 9.15D-01 Trust test= 9.15D-01 RLast= 2.51D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00156 0.00381 0.00797 0.01074 0.01163 Eigenvalues --- 0.01448 0.01474 0.01566 0.01694 0.01803 Eigenvalues --- 0.01811 0.01846 0.01941 0.02061 0.02110 Eigenvalues --- 0.02118 0.02123 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02330 Eigenvalues --- 0.02387 0.02419 0.02494 0.02510 0.02536 Eigenvalues --- 0.02607 0.02920 0.03168 0.03412 0.03890 Eigenvalues --- 0.04733 0.05439 0.05537 0.05825 0.06517 Eigenvalues --- 0.08558 0.08954 0.09260 0.11028 0.12523 Eigenvalues --- 0.13083 0.15736 0.15854 0.15941 0.15994 Eigenvalues --- 0.16000 0.16000 0.16007 0.16081 0.16210 Eigenvalues --- 0.16737 0.17763 0.17889 0.20390 0.21097 Eigenvalues --- 0.22020 0.22764 0.22917 0.23180 0.23378 Eigenvalues --- 0.23865 0.24153 0.24354 0.24643 0.24896 Eigenvalues --- 0.24995 0.25021 0.25677 0.25956 0.27413 Eigenvalues --- 0.29590 0.30295 0.31078 0.31255 0.32531 Eigenvalues --- 0.33192 0.33288 0.34526 0.34934 0.34999 Eigenvalues --- 0.35238 0.35281 0.35387 0.35448 0.35473 Eigenvalues --- 0.35487 0.35530 0.35685 0.35790 0.35822 Eigenvalues --- 0.35959 0.36065 0.36238 0.40371 0.42159 Eigenvalues --- 0.42750 0.43695 0.44034 0.46009 0.46533 Eigenvalues --- 0.47018 0.47724 0.48081 0.49055 0.49778 Eigenvalues --- 0.50214 0.51307 0.52249 0.53097 0.53793 Eigenvalues --- 0.55562 0.55799 0.56402 0.58828 0.60506 Eigenvalues --- 0.64241 0.65152 1.50080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.77641895D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77381 -0.58155 -0.26722 -0.02669 0.10874 RFO-DIIS coefs: -0.00708 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071340 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29529 -0.00000 -0.00005 0.00002 -0.00003 3.29526 R2 3.24078 0.00000 0.00003 -0.00001 0.00002 3.24080 R3 2.54116 -0.00003 0.00001 -0.00004 -0.00003 2.54114 R4 2.55785 0.00003 -0.00002 0.00004 0.00002 2.55787 R5 1.85480 0.00001 0.00008 -0.00003 0.00005 1.85485 R6 2.60605 -0.00002 -0.00008 0.00002 -0.00006 2.60600 R7 2.55830 -0.00001 -0.00007 0.00003 -0.00004 2.55826 R8 2.49704 -0.00004 -0.00003 -0.00003 -0.00006 2.49698 R9 2.56049 0.00001 0.00002 0.00000 0.00002 2.56051 R10 2.49261 0.00000 0.00004 -0.00002 0.00002 2.49263 R11 2.53132 0.00003 0.00004 0.00001 0.00005 2.53137 R12 2.74703 -0.00000 0.00001 -0.00003 -0.00002 2.74701 R13 2.45496 -0.00000 -0.00000 0.00000 -0.00000 2.45496 R14 2.60338 0.00001 -0.00003 0.00004 0.00000 2.60338 R15 2.18739 0.00004 -0.00009 0.00007 -0.00002 2.18737 R16 2.04203 -0.00000 0.00000 -0.00001 -0.00000 2.04203 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86518 0.00002 0.00001 0.00001 0.00002 2.86520 R19 2.05059 -0.00000 0.00000 -0.00001 -0.00000 2.05058 R20 2.06493 -0.00001 0.00001 -0.00002 -0.00000 2.06492 R21 2.96371 -0.00000 0.00014 -0.00009 0.00004 2.96376 R22 2.77273 -0.00001 0.00001 -0.00002 -0.00001 2.77272 R23 2.79345 0.00000 0.00002 0.00001 0.00003 2.79348 R24 2.77539 -0.00001 -0.00003 -0.00001 -0.00004 2.77536 R25 2.98653 0.00001 -0.00000 0.00002 0.00002 2.98655 R26 2.54028 0.00001 0.00001 0.00000 0.00001 2.54029 R27 2.04345 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73251 0.00000 -0.00005 0.00005 -0.00000 2.73251 R29 2.54955 0.00000 0.00001 -0.00001 -0.00000 2.54955 R30 2.05728 0.00000 0.00001 -0.00001 0.00000 2.05729 R31 2.52011 0.00000 0.00005 -0.00003 0.00001 2.52012 R32 2.79171 -0.00000 -0.00000 -0.00000 -0.00000 2.79171 R33 2.04990 -0.00000 0.00001 -0.00001 -0.00000 2.04990 R34 2.57993 -0.00000 0.00001 -0.00001 0.00000 2.57993 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78656 -0.00000 0.00000 -0.00001 -0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64300 0.00002 0.00000 0.00002 0.00002 2.64302 R39 2.61410 -0.00002 -0.00002 -0.00000 -0.00002 2.61408 R40 2.04780 -0.00000 0.00001 -0.00001 0.00000 2.04781 R41 2.64279 0.00001 0.00000 0.00001 0.00002 2.64281 R42 2.04792 0.00000 0.00001 -0.00001 0.00001 2.04793 R43 2.64083 0.00000 -0.00001 0.00001 -0.00000 2.64082 R44 2.70926 -0.00000 0.00002 -0.00002 0.00000 2.70926 R45 2.61594 -0.00002 -0.00001 -0.00001 -0.00002 2.61592 R46 2.04817 0.00000 0.00002 -0.00000 0.00001 2.04818 R47 2.04567 -0.00000 0.00000 -0.00001 -0.00001 2.04566 A1 1.55362 0.00001 -0.00001 0.00004 0.00003 1.55365 A2 1.86984 -0.00001 0.00001 -0.00003 -0.00002 1.86982 A3 1.79674 0.00002 0.00004 0.00000 0.00004 1.79678 A4 1.79618 -0.00001 0.00001 -0.00003 -0.00003 1.79616 A5 1.90791 -0.00001 -0.00003 0.00004 0.00000 1.90792 A6 2.09493 -0.00000 0.00003 -0.00006 -0.00003 2.09490 A7 2.28022 0.00001 -0.00000 0.00002 0.00002 2.28024 A8 1.95484 0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99787 0.00000 -0.00001 0.00002 0.00001 1.99788 A10 2.15937 0.00001 0.00001 0.00002 0.00003 2.15940 A11 2.12594 -0.00001 0.00000 -0.00004 -0.00004 2.12591 A12 1.92603 -0.00001 -0.00000 -0.00002 -0.00002 1.92601 A13 2.21199 0.00000 -0.00007 0.00006 -0.00000 2.21198 A14 2.14516 0.00000 0.00007 -0.00004 0.00003 2.14519 A15 1.93099 0.00000 0.00006 -0.00006 -0.00001 1.93098 A16 1.88973 -0.00000 -0.00002 0.00001 -0.00001 1.88972 A17 1.90188 0.00000 -0.00002 0.00002 0.00000 1.90189 A18 1.96161 0.00000 -0.00001 0.00002 0.00001 1.96162 A19 1.87388 -0.00000 -0.00001 -0.00001 -0.00002 1.87386 A20 1.90498 0.00000 -0.00000 0.00002 0.00002 1.90499 A21 1.97112 0.00001 0.00003 -0.00000 0.00003 1.97115 A22 2.00487 -0.00000 0.00001 0.00001 0.00002 2.00488 A23 2.00666 -0.00000 -0.00003 0.00001 -0.00002 2.00664 A24 2.12702 -0.00000 0.00002 -0.00002 0.00000 2.12702 A25 2.10845 -0.00000 -0.00003 -0.00001 -0.00004 2.10840 A26 2.03142 -0.00000 -0.00006 0.00006 0.00000 2.03142 A27 2.15117 0.00000 0.00007 -0.00004 0.00004 2.15121 A28 1.94715 0.00000 0.00003 -0.00002 0.00001 1.94716 A29 2.08080 -0.00000 0.00000 -0.00002 -0.00002 2.08079 A30 2.10304 0.00000 -0.00005 0.00002 -0.00003 2.10301 A31 2.10025 -0.00000 -0.00007 0.00003 -0.00005 2.10020 A32 2.08299 -0.00000 0.00004 -0.00003 0.00002 2.08301 A33 2.09986 0.00000 0.00003 -0.00000 0.00003 2.09989 A34 2.10734 0.00001 -0.00001 0.00004 0.00003 2.10737 A35 2.07246 -0.00001 -0.00008 0.00002 -0.00006 2.07240 A36 2.08704 -0.00000 0.00010 -0.00005 0.00005 2.08709 A37 2.03517 0.00000 0.00006 -0.00004 0.00002 2.03519 A38 2.06148 -0.00001 -0.00003 -0.00002 -0.00005 2.06143 A39 2.17175 0.00001 -0.00002 0.00006 0.00004 2.17179 A40 2.12749 -0.00000 -0.00007 0.00004 -0.00003 2.12746 A41 2.05331 -0.00000 0.00002 -0.00002 0.00000 2.05331 A42 2.11330 -0.00000 -0.00005 0.00002 -0.00002 2.11328 A43 2.10916 0.00001 0.00004 -0.00002 0.00001 2.10917 A44 2.18937 -0.00000 -0.00002 -0.00003 -0.00005 2.18932 A45 2.02614 0.00001 0.00002 0.00001 0.00003 2.02617 A46 2.14617 0.00000 0.00004 0.00001 0.00005 2.14622 A47 1.92961 0.00000 -0.00000 0.00005 0.00004 1.92966 A48 1.94099 -0.00000 -0.00004 0.00000 -0.00004 1.94095 A49 1.98899 -0.00001 0.00002 -0.00003 -0.00001 1.98898 A50 2.19484 -0.00000 0.00001 -0.00001 0.00000 2.19484 A51 2.09907 0.00001 -0.00003 0.00004 0.00001 2.09908 A52 1.93385 -0.00001 -0.00001 -0.00003 -0.00004 1.93381 A53 2.10011 0.00001 0.00000 0.00005 0.00005 2.10016 A54 2.24921 -0.00000 0.00001 -0.00002 -0.00001 2.24920 A55 1.99342 0.00001 -0.00000 0.00002 0.00002 1.99344 A56 2.07773 0.00000 -0.00001 0.00001 0.00000 2.07773 A57 2.21203 -0.00001 0.00001 -0.00003 -0.00002 2.21201 A58 2.12018 -0.00001 0.00001 -0.00002 -0.00001 2.12017 A59 2.08869 0.00000 -0.00000 0.00000 -0.00000 2.08868 A60 2.07432 0.00000 -0.00000 0.00001 0.00001 2.07433 A61 2.10874 -0.00000 0.00000 -0.00001 -0.00000 2.10874 A62 2.10159 0.00000 -0.00002 0.00001 -0.00002 2.10158 A63 2.07285 0.00000 0.00002 0.00000 0.00002 2.07287 A64 2.09029 -0.00000 0.00002 -0.00001 0.00000 2.09029 A65 2.09871 0.00000 0.00002 -0.00000 0.00002 2.09873 A66 2.09419 0.00000 -0.00004 0.00002 -0.00002 2.09417 A67 2.09402 0.00000 -0.00004 0.00003 -0.00001 2.09401 A68 2.09393 -0.00000 0.00002 -0.00002 -0.00000 2.09393 A69 2.09524 0.00000 0.00002 -0.00001 0.00001 2.09525 A70 2.09014 0.00000 0.00004 -0.00002 0.00002 2.09016 A71 2.09375 -0.00000 -0.00004 0.00002 -0.00002 2.09373 A72 2.09929 -0.00000 -0.00000 0.00000 0.00000 2.09929 A73 2.10886 -0.00001 -0.00002 -0.00000 -0.00002 2.10884 A74 2.07654 0.00000 -0.00001 -0.00000 -0.00001 2.07652 A75 2.09779 0.00000 0.00003 0.00000 0.00003 2.09782 A76 3.14156 0.00000 -0.00015 0.00009 -0.00005 3.14151 A77 3.14180 0.00000 0.00010 -0.00016 -0.00006 3.14174 D1 0.00915 -0.00000 -0.00001 -0.00008 -0.00008 0.00907 D2 3.12500 -0.00000 0.00002 -0.00007 -0.00005 3.12495 D3 -0.00787 0.00000 0.00001 0.00008 0.00009 -0.00778 D4 3.13921 0.00000 0.00007 0.00006 0.00012 3.13933 D5 -0.81334 0.00000 0.00011 0.00008 0.00019 -0.81315 D6 1.73313 -0.00000 0.00022 0.00004 0.00026 1.73339 D7 2.95400 0.00000 0.00017 0.00008 0.00025 2.95425 D8 -0.00820 0.00000 -0.00015 0.00018 0.00003 -0.00817 D9 3.13397 0.00000 -0.00000 0.00004 0.00004 3.13401 D10 0.00773 -0.00000 0.00018 -0.00026 -0.00008 0.00765 D11 -3.13192 -0.00000 0.00001 -0.00003 -0.00002 -3.13194 D12 -0.00004 -0.00000 0.00005 -0.00012 -0.00007 -0.00011 D13 3.12654 -0.00000 -0.00028 0.00002 -0.00027 3.12628 D14 0.00522 0.00000 0.00006 -0.00004 0.00002 0.00524 D15 -3.13695 0.00000 -0.00008 0.00010 0.00002 -3.13693 D16 -0.00512 0.00001 -0.00015 0.00025 0.00010 -0.00502 D17 3.13462 0.00000 0.00000 0.00004 0.00004 3.13466 D18 -3.12959 0.00000 0.00023 0.00009 0.00032 -3.12927 D19 0.01015 0.00000 0.00039 -0.00012 0.00027 0.01042 D20 -0.87095 0.00000 0.00008 -0.00018 -0.00010 -0.87105 D21 -3.02775 -0.00000 0.00007 -0.00017 -0.00011 -3.02786 D22 1.18540 -0.00000 0.00009 -0.00022 -0.00013 1.18527 D23 2.25197 0.00000 -0.00034 -0.00001 -0.00034 2.25163 D24 0.09517 0.00000 -0.00035 0.00000 -0.00035 0.09482 D25 -1.97486 -0.00000 -0.00033 -0.00004 -0.00037 -1.97523 D26 -0.00775 0.00000 -0.00000 0.00006 0.00005 -0.00769 D27 -3.12515 0.00000 -0.00003 0.00005 0.00002 -3.12513 D28 0.00148 0.00000 0.00001 0.00001 0.00002 0.00149 D29 -3.14028 -0.00000 -0.00003 -0.00004 -0.00007 -3.14035 D30 1.15032 0.00000 -0.00014 0.00006 -0.00007 1.15025 D31 -1.34914 0.00000 -0.00024 0.00009 -0.00015 -1.34929 D32 -2.65766 -0.00000 -0.00019 0.00006 -0.00013 -2.65779 D33 -3.01809 0.00000 -0.00013 0.00005 -0.00008 -3.01817 D34 0.76563 0.00000 -0.00023 0.00008 -0.00016 0.76547 D35 -0.54289 -0.00000 -0.00018 0.00005 -0.00013 -0.54302 D36 -0.92309 0.00000 -0.00014 0.00008 -0.00006 -0.92315 D37 2.86063 0.00000 -0.00025 0.00011 -0.00014 2.86049 D38 1.55211 -0.00000 -0.00020 0.00008 -0.00012 1.55199 D39 -0.03815 0.00000 -0.00008 0.00008 -0.00000 -0.03815 D40 -2.56342 -0.00000 -0.00017 0.00007 -0.00010 -2.56351 D41 2.45000 0.00000 0.00003 0.00005 0.00008 2.45008 D42 -0.07527 -0.00000 -0.00005 0.00004 -0.00001 -0.07528 D43 0.10055 -0.00000 0.00007 -0.00001 0.00006 0.10061 D44 2.67416 -0.00000 -0.00002 -0.00005 -0.00007 2.67409 D45 -2.36207 -0.00000 0.00010 -0.00001 0.00010 -2.36197 D46 0.21154 -0.00000 0.00001 -0.00005 -0.00004 0.21150 D47 -2.85139 -0.00000 -0.00005 -0.00008 -0.00013 -2.85153 D48 0.30459 -0.00000 0.00000 -0.00010 -0.00010 0.30449 D49 -0.25638 0.00000 0.00005 -0.00009 -0.00004 -0.25642 D50 2.89961 0.00000 0.00010 -0.00011 -0.00001 2.89960 D51 2.32337 0.00000 -0.00000 -0.00011 -0.00011 2.32326 D52 -0.80383 0.00000 0.00005 -0.00013 -0.00008 -0.80390 D53 0.02835 0.00000 0.00003 0.00023 0.00026 0.02862 D54 3.04073 0.00000 0.00012 0.00007 0.00019 3.04092 D55 -2.52276 0.00000 -0.00002 0.00020 0.00018 -2.52259 D56 0.48962 0.00000 0.00007 0.00004 0.00011 0.48972 D57 1.18878 0.00000 0.00001 0.00023 0.00024 1.18903 D58 -2.08203 0.00000 0.00010 0.00007 0.00017 -2.08185 D59 -0.21568 0.00000 -0.00008 0.00015 0.00007 -0.21561 D60 -2.56721 -0.00000 -0.00005 0.00007 0.00002 -2.56719 D61 2.31331 0.00000 -0.00011 0.00011 0.00001 2.31332 D62 -0.03823 0.00000 -0.00008 0.00004 -0.00004 -0.03827 D63 3.13303 -0.00000 0.00005 -0.00007 -0.00002 3.13301 D64 -0.20423 0.00000 0.00006 0.00002 0.00007 -0.20416 D65 -0.02310 -0.00000 -0.00001 -0.00005 -0.00005 -0.02315 D66 2.92282 0.00000 0.00000 0.00004 0.00004 2.92286 D67 -2.84953 0.00000 -0.00024 0.00018 -0.00006 -2.84959 D68 0.46772 -0.00000 -0.00030 0.00017 -0.00013 0.46759 D69 0.48382 -0.00000 -0.00026 0.00010 -0.00016 0.48366 D70 -2.48212 -0.00001 -0.00031 0.00008 -0.00023 -2.48235 D71 -0.25681 0.00000 0.00039 -0.00016 0.00023 -0.25658 D72 2.69680 0.00000 0.00045 -0.00015 0.00030 2.69710 D73 2.76844 -0.00000 -0.00019 -0.00009 -0.00028 2.76816 D74 -0.23947 -0.00000 -0.00029 0.00008 -0.00021 -0.23968 D75 -0.08907 -0.00000 -0.00030 -0.00021 -0.00051 -0.08958 D76 3.02528 -0.00000 -0.00027 -0.00020 -0.00047 3.02481 D77 1.25016 -0.00001 -0.00021 -0.00027 -0.00048 1.24968 D78 -1.91867 -0.00001 -0.00018 -0.00026 -0.00045 -1.91911 D79 -2.68588 -0.00000 -0.00022 -0.00017 -0.00040 -2.68628 D80 0.42847 -0.00000 -0.00020 -0.00017 -0.00036 0.42811 D81 0.00544 -0.00000 -0.00002 -0.00006 -0.00008 0.00536 D82 -3.13598 -0.00000 0.00002 -0.00001 0.00002 -3.13596 D83 3.14095 -0.00000 -0.00007 -0.00004 -0.00012 3.14084 D84 -0.00046 -0.00000 -0.00003 0.00001 -0.00002 -0.00049 D85 -3.13428 -0.00000 -0.00052 -0.00016 -0.00068 -3.13496 D86 0.00735 -0.00000 -0.00053 -0.00016 -0.00069 0.00666 D87 0.00713 -0.00001 -0.00056 -0.00022 -0.00078 0.00635 D88 -3.13443 -0.00001 -0.00057 -0.00021 -0.00079 -3.13521 D89 -3.14098 -0.00000 -0.00005 -0.00000 -0.00005 -3.14104 D90 0.00127 -0.00000 -0.00008 -0.00002 -0.00010 0.00117 D91 0.00058 -0.00000 -0.00004 -0.00001 -0.00005 0.00053 D92 -3.14035 -0.00000 -0.00007 -0.00003 -0.00010 -3.14045 D93 3.14133 0.00000 0.00004 0.00000 0.00005 3.14138 D94 -0.00030 0.00000 0.00004 0.00000 0.00004 -0.00026 D95 -0.00023 0.00000 0.00003 0.00001 0.00004 -0.00019 D96 3.14132 0.00000 0.00003 0.00001 0.00004 3.14136 D97 -0.00047 0.00000 0.00002 0.00000 0.00002 -0.00044 D98 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D99 3.14047 0.00000 0.00005 0.00002 0.00007 3.14054 D100 -0.00074 0.00000 0.00003 0.00001 0.00005 -0.00070 D101 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 D102 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D103 3.14122 0.00000 0.00003 0.00001 0.00004 3.14126 D104 -0.00007 0.00000 0.00002 0.00001 0.00004 -0.00004 D105 0.00034 -0.00000 -0.00002 -0.00001 -0.00002 0.00031 D106 -3.14147 -0.00000 -0.00002 -0.00000 -0.00002 -3.14149 D107 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D108 -0.00017 -0.00000 -0.00001 -0.00001 -0.00002 -0.00019 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14157 D112 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003592 0.000006 NO RMS Displacement 0.000713 0.000004 NO Predicted change in Energy=-2.843502D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733700 5.275215 7.319538 2 9 0 -1.122774 7.882747 3.772803 3 9 0 3.837875 9.718033 3.965000 4 8 0 3.137612 5.676800 4.876879 5 1 0 3.373946 5.429504 3.956868 6 7 0 5.316104 7.407264 0.968904 7 7 0 4.492195 6.001974 2.517521 8 7 0 4.996166 7.111749 3.109421 9 7 0 2.017860 7.546595 8.472112 10 7 0 -0.452273 9.375512 15.435661 11 6 0 4.704457 6.229379 1.235685 12 6 0 5.477593 7.935552 2.169233 13 6 0 4.934457 7.257246 4.554461 14 6 0 3.530790 6.985933 5.059400 15 6 0 2.382163 8.044924 4.921832 16 6 0 1.045458 7.522253 4.567934 17 6 0 0.092847 8.350898 4.106495 18 6 0 0.287053 9.781083 4.194359 19 6 0 1.562989 10.219404 4.183936 20 6 0 2.592483 9.396231 4.386404 21 6 0 3.041259 7.613620 6.291970 22 6 0 2.291561 6.926759 7.363704 23 6 0 1.090484 5.481374 8.895879 24 6 0 1.333821 6.742913 9.357607 25 6 0 0.942689 7.293084 10.668609 26 6 0 0.253691 6.519565 11.609564 27 6 0 -0.107217 7.049710 12.835222 28 6 0 0.219136 8.374594 13.141842 29 6 0 0.907433 9.157508 12.211144 30 6 0 1.263185 8.616598 10.987582 31 6 0 -0.152391 8.928462 14.410948 32 1 0 4.407971 5.521505 0.474967 33 1 0 5.925953 8.890561 2.399651 34 1 0 0.837146 6.468993 4.696593 35 1 0 -0.575381 10.402361 4.429783 36 1 0 3.649553 8.417800 6.691945 37 1 0 0.580066 4.666840 9.387216 38 1 0 -0.006474 5.490924 11.389303 39 1 0 -0.640707 6.442340 13.556977 40 1 0 1.160315 10.184234 12.449078 41 1 0 1.796316 9.216713 10.261304 42 1 0 5.280880 8.253006 4.811257 43 1 0 5.595010 6.518237 5.014408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247665 0.000000 3 F 5.951395 5.292754 0.000000 4 O 2.845843 4.923015 4.201601 0.000000 5 H 3.744564 5.125697 4.313558 0.981544 0.000000 6 N 7.596696 7.038969 4.062193 4.797145 4.075714 7 N 5.585413 6.053174 4.041339 2.739928 1.910478 8 N 5.633970 6.202898 2.977645 2.938912 2.485903 9 N 2.562877 5.662162 5.323688 4.204245 5.168024 10 N 9.352132 11.777104 12.251480 11.749707 12.726886 11 C 6.837330 6.567132 4.513406 4.002329 3.132874 12 C 6.900707 6.792574 3.015078 4.231881 3.728438 13 C 4.671075 6.139404 2.757794 2.414625 2.476481 14 C 3.356235 4.910730 2.959118 1.379033 1.913805 15 C 3.720320 3.692039 2.415350 2.486108 2.958921 16 C 3.618588 2.337396 3.603133 2.806823 3.189805 17 C 4.740872 1.344712 3.989274 4.124911 4.395742 18 C 5.671188 2.401874 3.558780 5.043477 5.340558 19 C 5.857144 3.583618 2.339746 4.857454 5.125843 20 C 5.130649 4.058358 1.353565 3.791029 4.065724 21 C 2.869450 4.874198 3.236964 2.400633 3.214615 22 C 1.743776 5.046401 4.661919 2.909037 3.875546 23 C 1.714957 6.075443 7.057691 4.514563 5.441572 24 C 2.543181 6.206780 6.648446 4.946432 5.920738 25 C 3.989207 7.222602 7.694209 6.401109 7.377765 26 C 4.705652 8.072654 9.028617 7.372672 8.335945 27 C 6.079522 9.157114 10.067996 8.703391 9.673093 28 C 6.767516 9.477421 9.955627 9.170889 10.148405 29 C 6.299422 8.772248 8.769296 8.419053 9.386946 30 C 4.984052 7.634420 7.560347 7.035381 8.002739 31 C 8.197051 10.733372 11.209972 10.596976 11.574348 32 H 7.352586 6.858595 5.487822 4.584185 3.633360 33 H 7.406146 7.251606 2.737718 4.923390 4.573466 34 H 3.018070 2.587156 4.482841 2.439717 2.839557 35 H 6.322195 2.660773 4.490117 6.026370 6.367899 36 H 3.733659 5.619855 3.026928 3.327105 4.060360 37 H 2.444645 6.690542 8.094955 5.282443 6.154356 38 H 4.431448 8.060894 9.368444 7.234051 8.165299 39 H 6.775370 9.901374 11.081240 9.497676 10.454920 40 H 7.123161 9.262132 8.908774 9.031327 9.981245 41 H 4.918670 7.238866 6.637976 6.581952 7.521820 42 H 5.266992 6.497866 2.223672 3.351826 3.512626 43 H 4.665667 6.966498 3.798351 2.601103 2.690141 6 7 8 9 10 6 N 0.000000 7 N 2.247638 0.000000 8 N 2.184377 1.354966 0.000000 9 N 8.197314 6.630637 6.149622 0.000000 10 N 15.698256 14.237516 13.665515 7.611670 0.000000 11 C 1.353771 1.319042 2.091544 7.830628 15.431440 12 C 1.321347 2.197961 1.339544 7.200508 14.602565 13 C 3.608931 2.433193 1.453657 4.892673 12.324951 14 C 4.482970 2.890264 2.442452 3.774904 11.368451 15 C 4.963895 3.795601 3.314915 3.603545 10.970191 16 C 5.586113 4.288990 4.231296 4.023526 11.125882 17 C 6.165820 5.234171 5.154821 4.838511 11.388459 18 C 6.428836 5.897175 5.520705 5.127162 11.272886 19 C 5.685986 5.398509 4.753820 5.073388 11.461883 20 C 4.801396 4.315392 3.553482 4.521544 11.461111 21 C 5.792455 4.353055 3.768574 2.409327 9.945658 22 C 7.090290 5.402176 5.044604 1.299106 8.870260 23 C 9.187047 7.247490 7.169070 2.303203 7.766155 24 C 9.309688 7.570409 7.251803 1.377649 6.860281 25 C 10.640680 8.983663 8.579329 2.458630 5.385834 26 C 11.816923 10.044803 9.751624 3.743085 4.826369 27 C 13.051811 11.344924 10.983605 4.878481 3.505810 28 C 13.232355 11.694638 11.183213 5.072215 2.591184 29 C 12.201954 10.806213 10.185491 4.220005 3.506257 30 C 10.874859 9.434231 8.846759 2.835848 4.827437 31 C 14.591334 13.099241 12.551199 6.472196 1.157506 32 H 2.150527 2.099993 3.132922 8.588826 16.195607 33 H 2.149215 3.226994 2.128956 7.345354 14.520830 34 H 5.902295 4.280870 4.497743 4.099982 11.199912 35 H 7.460421 6.978572 6.604060 5.587550 11.054363 36 H 6.045806 4.896128 4.043960 2.567181 9.705399 37 H 10.040317 8.017484 8.055447 3.346290 7.734404 38 H 11.856935 9.960307 9.808666 4.102891 5.626879 39 H 13.959737 12.182372 11.890074 5.843219 3.488332 40 H 12.521044 11.279564 10.553820 4.848586 3.489147 41 H 10.100084 8.807297 8.112912 2.457556 5.644054 42 H 3.934488 3.309138 2.068762 4.954612 12.124646 43 H 4.151417 2.777980 2.083229 5.080279 12.382898 11 12 13 14 15 11 C 0.000000 12 C 2.092911 0.000000 13 C 3.481908 2.538584 0.000000 14 C 4.070708 3.611770 1.516198 0.000000 15 C 4.719845 4.143724 2.696220 1.568353 0.000000 16 C 5.115045 5.056520 3.898041 2.589605 1.478245 17 C 5.831753 5.737681 4.983767 3.819766 2.449360 18 C 6.393889 5.869312 5.300735 4.368408 2.816549 19 C 5.872079 4.959751 4.503162 3.885101 2.438011 20 C 4.941297 3.920879 3.176215 2.672617 1.468656 21 C 5.499852 4.799617 2.594251 1.467263 1.580414 22 C 6.622765 6.176649 3.871171 2.617061 2.687237 23 C 8.502875 8.397468 6.064467 4.789296 4.902374 24 C 8.808548 8.382479 6.024893 4.833251 4.740291 25 C 10.210898 9.654922 7.301939 6.185130 5.971834 26 C 11.292072 10.881820 8.498719 7.339041 7.182122 27 C 12.584690 12.072205 9.697038 8.585020 8.355191 28 C 12.902582 12.175478 9.860316 8.844280 8.506229 29 C 11.977146 11.100428 8.857353 7.921185 7.519757 30 C 10.613231 9.797364 7.530679 6.553201 6.194534 31 C 14.299006 13.510817 11.216921 10.236732 9.861436 32 H 1.080593 3.137236 4.464556 4.891934 5.499649 33 H 3.150994 1.079891 2.879929 4.054464 4.431134 34 H 5.195324 5.483802 4.174865 2.766690 2.218416 35 H 7.449344 6.916193 6.345518 5.378572 3.814012 36 H 5.972669 4.901960 2.750763 2.174753 2.208759 37 H 9.268203 9.315016 7.001889 5.728434 5.882063 38 H 11.217582 11.002767 8.616714 7.403713 7.352325 39 H 13.432437 13.013223 10.620349 9.481861 9.288258 40 H 12.407337 11.374123 9.226938 8.393785 7.920164 41 H 9.941994 8.981914 6.801139 5.919846 5.497842 42 H 4.148740 2.668288 1.085122 2.174825 2.908279 43 H 3.892977 3.180816 1.092710 2.117019 3.558332 16 17 18 19 20 16 C 0.000000 17 C 1.344264 0.000000 18 C 2.411856 1.445982 0.000000 19 C 2.773069 2.378787 1.349165 0.000000 20 C 2.436808 2.723830 2.345208 1.333591 0.000000 21 C 2.638914 3.743396 4.084546 3.663222 2.647694 22 C 3.118287 4.179944 4.712745 4.635003 3.879841 23 C 4.785219 5.671653 6.421626 6.698850 6.157717 24 C 4.861223 5.630259 6.081556 6.237418 5.773837 25 C 6.105843 6.700937 6.966772 7.141366 6.827237 26 C 7.156593 7.725005 8.100856 8.398989 8.119064 27 C 8.360623 8.827446 9.070852 9.363829 9.174807 28 C 8.655702 9.036260 9.057608 9.244098 9.128758 29 C 7.817401 8.185322 8.064896 8.123635 8.007680 30 C 6.515894 6.984959 6.961087 6.996319 6.778674 31 C 10.014848 10.323540 10.261518 10.449920 10.404068 32 H 5.662319 6.309814 6.997131 6.627264 5.797313 33 H 5.512980 6.101613 5.984247 4.897444 3.913427 34 H 1.081344 2.108024 3.394817 3.854251 3.427266 35 H 3.307752 2.181637 1.088670 2.160217 3.324085 36 H 3.477749 4.397634 4.404870 3.726880 2.718500 37 H 5.620984 6.457220 7.294320 7.672759 7.171129 38 H 7.194716 7.824871 8.382054 8.760083 8.428915 39 H 9.209357 9.669142 9.983313 10.342939 10.162598 40 H 8.319361 8.608096 8.310566 8.275020 8.226711 41 H 5.987440 6.444619 6.277276 6.163946 5.931320 42 H 4.304882 5.236598 5.258697 4.252407 2.952109 43 H 4.680364 5.869987 6.284350 5.535839 4.206234 21 22 23 24 25 21 C 0.000000 22 C 1.477308 0.000000 23 C 3.890031 2.424723 0.000000 24 C 3.615468 2.219621 1.365242 0.000000 25 C 4.864331 3.588321 2.539038 1.474584 0.000000 26 C 6.102811 4.727160 3.023599 2.507563 1.399444 27 C 7.283203 5.975514 4.405973 3.776840 2.419865 28 C 7.447429 6.306984 5.211350 4.269114 2.794650 29 C 6.478690 5.512687 4.953630 3.762279 2.420068 30 C 5.120184 4.128633 3.772888 2.484453 1.398625 31 C 8.823039 7.722912 6.621416 5.702780 4.228328 32 H 6.331064 7.342249 9.050916 9.478583 10.911325 33 H 5.010208 6.458107 8.786655 8.608904 9.785731 34 H 2.951866 3.072190 4.321292 4.695398 6.029531 35 H 4.932028 5.376529 6.851075 6.428068 7.134080 36 H 1.084761 2.125702 4.475350 3.908148 4.940239 37 H 4.931687 3.482966 1.079539 2.208869 2.944592 38 H 6.306927 4.852632 2.724073 2.737089 2.160576 39 H 8.228554 6.869460 5.064219 4.650141 3.401995 40 H 6.932243 6.144257 5.894659 4.629254 3.402378 41 H 4.458183 3.726291 4.039226 2.673996 2.143578 42 H 2.759933 4.148488 6.474991 6.207170 7.351866 43 H 3.058377 4.074169 6.035864 6.088645 7.363048 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406283 1.398513 0.000000 29 C 2.783526 2.421115 1.397464 0.000000 30 C 2.409042 2.783327 2.406125 1.384285 0.000000 31 C 3.716913 2.452481 1.433678 2.452514 3.717599 32 H 11.926165 13.247575 13.643173 12.775450 11.401068 33 H 11.073332 12.193811 12.174919 11.023711 9.775942 34 H 6.937733 8.213789 8.679601 7.981323 6.661100 35 H 8.204433 9.061504 8.980149 8.018602 7.040881 36 H 6.270419 7.329724 7.305532 6.207089 4.918006 37 H 2.911690 4.247254 5.289132 5.314869 4.316064 38 H 1.083653 2.128531 3.381988 3.867102 3.397536 39 H 2.144371 1.083715 2.155289 3.402960 3.867038 40 H 3.867370 3.403085 2.154190 1.083849 2.145702 41 H 3.387049 3.865798 3.390304 2.143711 1.082519 42 H 8.631016 9.739791 9.748574 8.643118 7.377064 43 H 8.486800 9.693451 9.919741 8.985106 7.671156 31 32 33 34 35 31 C 0.000000 32 H 15.053764 0.000000 33 H 13.461759 4.166440 0.000000 34 H 10.069601 5.609870 6.085713 0.000000 35 H 10.098265 8.018548 6.976698 4.187816 0.000000 36 H 8.619662 6.900328 4.881525 3.960923 5.187092 37 H 6.628408 9.737119 9.759324 5.031480 7.668599 38 H 4.579115 11.773317 11.294471 6.816207 8.537025 39 H 2.673672 14.052617 13.175763 8.982826 9.949457 40 H 2.673778 13.253967 11.197138 8.602818 8.207882 41 H 4.593484 10.781822 8.886274 6.279807 6.406039 42 H 11.051278 5.198699 2.576517 4.789846 6.249883 43 H 11.275494 4.796776 3.546040 4.768721 7.314501 36 37 38 39 40 36 H 0.000000 37 H 5.545804 0.000000 38 H 6.633123 2.243100 0.000000 39 H 8.332913 4.693569 2.450766 0.000000 40 H 6.516225 6.336665 4.950927 4.298009 0.000000 41 H 4.100375 4.790056 4.289981 4.949514 2.475268 42 H 2.495070 7.476473 8.880085 10.715938 8.890727 43 H 3.194882 6.906431 8.548175 10.576644 9.401084 41 42 43 41 H 0.000000 42 H 6.540178 0.000000 43 H 7.017247 1.774646 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203003 0.0637786 0.0616382 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4758986611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000129 -0.000040 0.000002 Rot= 1.000000 0.000000 -0.000007 -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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 389. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3306 1209. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 389. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2525 1345. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959265 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000002057 0.000005278 2 9 0.000015190 0.000011378 0.000002759 3 9 0.000017451 0.000002531 -0.000005096 4 8 -0.000001575 -0.000001277 -0.000005863 5 1 -0.000001815 0.000000551 0.000001945 6 7 0.000007064 0.000000409 0.000013645 7 7 0.000001516 0.000003582 -0.000007906 8 7 0.000000298 0.000006848 0.000016926 9 7 0.000003267 0.000003326 -0.000002014 10 7 -0.000013742 0.000025368 0.000056556 11 6 -0.000003126 -0.000006050 -0.000007942 12 6 -0.000002835 0.000002322 -0.000024974 13 6 0.000017662 0.000000329 -0.000004927 14 6 -0.000018276 0.000001487 0.000016095 15 6 0.000013184 -0.000005852 -0.000023428 16 6 0.000005119 0.000005919 0.000002157 17 6 -0.000023487 -0.000016411 -0.000005491 18 6 0.000006235 0.000009254 0.000003679 19 6 0.000009050 0.000004985 0.000000052 20 6 -0.000024124 -0.000014831 0.000010237 21 6 0.000006604 0.000006410 0.000007564 22 6 -0.000000445 0.000006868 -0.000004902 23 6 -0.000005292 -0.000006021 -0.000003280 24 6 -0.000001067 -0.000005206 0.000001883 25 6 -0.000001801 -0.000006880 -0.000000429 26 6 -0.000006646 -0.000004029 0.000002097 27 6 -0.000003206 -0.000008433 0.000000518 28 6 0.000003620 0.000005002 -0.000000781 29 6 0.000003654 0.000001772 -0.000006354 30 6 0.000003984 0.000013119 0.000008538 31 6 0.000009676 -0.000030794 -0.000060701 32 1 -0.000000277 -0.000000604 0.000002574 33 1 -0.000000034 -0.000002757 0.000006090 34 1 0.000001626 0.000001342 -0.000000196 35 1 -0.000001989 -0.000002132 -0.000000564 36 1 -0.000003268 -0.000003302 0.000002861 37 1 -0.000000629 0.000003137 0.000001457 38 1 -0.000003105 0.000003179 -0.000000243 39 1 -0.000001170 -0.000000559 -0.000002081 40 1 0.000000551 -0.000000471 -0.000000321 41 1 -0.000001365 -0.000001846 0.000001731 42 1 0.000000085 -0.000001632 0.000001392 43 1 -0.000006751 0.000002027 0.000001458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060701 RMS 0.000011063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063550 RMS 0.000005495 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= -3.68D-08 DEPred=-2.84D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.29D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00154 0.00301 0.00670 0.01063 0.01137 Eigenvalues --- 0.01447 0.01522 0.01572 0.01707 0.01803 Eigenvalues --- 0.01812 0.01852 0.01963 0.02050 0.02107 Eigenvalues --- 0.02118 0.02125 0.02170 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02332 Eigenvalues --- 0.02395 0.02469 0.02483 0.02511 0.02540 Eigenvalues --- 0.02639 0.02978 0.03271 0.03529 0.04563 Eigenvalues --- 0.04757 0.05471 0.05735 0.05913 0.06532 Eigenvalues --- 0.08675 0.09000 0.09244 0.10904 0.12648 Eigenvalues --- 0.13035 0.15386 0.15853 0.15976 0.15997 Eigenvalues --- 0.16000 0.16001 0.16008 0.16087 0.16208 Eigenvalues --- 0.16656 0.17701 0.17877 0.20343 0.21166 Eigenvalues --- 0.22031 0.22803 0.22946 0.23318 0.23493 Eigenvalues --- 0.23804 0.24118 0.24341 0.24697 0.24969 Eigenvalues --- 0.25001 0.25092 0.25630 0.25975 0.27547 Eigenvalues --- 0.29226 0.30291 0.30885 0.31277 0.32455 Eigenvalues --- 0.33271 0.33436 0.34450 0.34959 0.35000 Eigenvalues --- 0.35241 0.35290 0.35349 0.35394 0.35471 Eigenvalues --- 0.35477 0.35556 0.35664 0.35813 0.35907 Eigenvalues --- 0.35961 0.36152 0.36256 0.40390 0.42156 Eigenvalues --- 0.42747 0.43502 0.45918 0.46178 0.46657 Eigenvalues --- 0.46991 0.47421 0.48142 0.49138 0.49602 Eigenvalues --- 0.49968 0.50878 0.51957 0.52318 0.54255 Eigenvalues --- 0.54855 0.56027 0.56910 0.58703 0.60937 Eigenvalues --- 0.64867 0.65265 1.56060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.98319996D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65209 -0.32171 -0.33039 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079365 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29526 0.00000 -0.00004 0.00003 -0.00001 3.29525 R2 3.24080 -0.00000 0.00002 -0.00001 0.00001 3.24081 R3 2.54114 -0.00002 -0.00001 -0.00003 -0.00003 2.54110 R4 2.55787 0.00002 0.00000 0.00003 0.00004 2.55790 R5 1.85485 -0.00000 0.00004 -0.00001 0.00003 1.85488 R6 2.60600 0.00000 -0.00006 0.00003 -0.00004 2.60596 R7 2.55826 0.00000 -0.00004 0.00001 -0.00003 2.55823 R8 2.49698 -0.00001 -0.00004 -0.00000 -0.00004 2.49694 R9 2.56051 0.00000 0.00002 -0.00000 0.00002 2.56053 R10 2.49263 -0.00000 0.00002 -0.00001 0.00001 2.49264 R11 2.53137 0.00001 0.00004 0.00000 0.00004 2.53141 R12 2.74701 0.00000 -0.00001 0.00001 0.00000 2.74701 R13 2.45496 0.00000 -0.00000 0.00000 -0.00000 2.45496 R14 2.60338 0.00001 -0.00001 0.00001 0.00001 2.60339 R15 2.18737 0.00006 -0.00004 0.00004 0.00001 2.18738 R16 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86520 0.00001 0.00001 0.00004 0.00005 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06492 -0.00001 0.00000 -0.00001 -0.00001 2.06491 R21 2.96376 -0.00001 0.00009 -0.00008 0.00001 2.96377 R22 2.77272 0.00000 -0.00001 0.00001 -0.00000 2.77272 R23 2.79348 -0.00000 0.00002 -0.00001 0.00000 2.79348 R24 2.77536 -0.00001 -0.00003 -0.00002 -0.00004 2.77531 R25 2.98655 0.00001 -0.00000 0.00004 0.00004 2.98659 R26 2.54029 0.00000 0.00001 0.00000 0.00001 2.54030 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73251 0.00001 -0.00002 0.00002 0.00000 2.73251 R29 2.54955 0.00000 0.00001 0.00000 0.00001 2.54956 R30 2.05729 0.00000 0.00000 0.00000 0.00001 2.05729 R31 2.52012 -0.00000 0.00002 -0.00001 0.00001 2.52013 R32 2.79171 0.00000 -0.00000 0.00000 0.00000 2.79171 R33 2.04990 -0.00000 0.00000 -0.00001 -0.00001 2.04990 R34 2.57993 -0.00000 0.00000 -0.00000 0.00000 2.57994 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64302 0.00001 0.00001 0.00002 0.00003 2.64304 R39 2.61408 -0.00001 -0.00002 -0.00000 -0.00002 2.61406 R40 2.04781 -0.00000 0.00001 -0.00001 -0.00000 2.04781 R41 2.64281 0.00001 0.00001 0.00001 0.00002 2.64282 R42 2.04793 -0.00000 0.00001 -0.00000 0.00000 2.04793 R43 2.64082 0.00000 -0.00001 0.00001 0.00000 2.64083 R44 2.70926 -0.00000 0.00001 -0.00001 -0.00000 2.70926 R45 2.61592 -0.00001 -0.00001 -0.00001 -0.00002 2.61590 R46 2.04818 0.00000 0.00001 -0.00000 0.00001 2.04819 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00001 2.04566 A1 1.55365 0.00000 0.00001 0.00000 0.00002 1.55367 A2 1.86982 0.00000 -0.00001 0.00002 0.00002 1.86983 A3 1.79678 0.00000 0.00003 -0.00001 0.00003 1.79681 A4 1.79616 0.00001 -0.00002 0.00003 0.00001 1.79617 A5 1.90792 -0.00001 0.00000 -0.00003 -0.00003 1.90788 A6 2.09490 0.00000 -0.00002 0.00001 -0.00001 2.09489 A7 2.28024 0.00001 0.00001 0.00003 0.00004 2.28028 A8 1.95484 -0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99788 -0.00001 0.00000 -0.00002 -0.00001 1.99786 A10 2.15940 0.00001 0.00002 0.00001 0.00003 2.15944 A11 2.12591 0.00000 -0.00002 0.00000 -0.00002 2.12589 A12 1.92601 0.00000 -0.00002 0.00003 0.00001 1.92601 A13 2.21198 0.00000 -0.00002 0.00003 0.00001 2.21199 A14 2.14519 -0.00001 0.00004 -0.00005 -0.00001 2.14518 A15 1.93098 0.00000 0.00000 0.00003 0.00003 1.93101 A16 1.88972 -0.00000 -0.00001 0.00001 0.00000 1.88972 A17 1.90189 0.00000 -0.00001 0.00002 0.00001 1.90190 A18 1.96162 -0.00000 0.00001 -0.00001 0.00000 1.96162 A19 1.87386 -0.00000 -0.00001 -0.00004 -0.00005 1.87381 A20 1.90499 0.00000 0.00001 -0.00000 0.00001 1.90500 A21 1.97115 0.00001 0.00003 -0.00001 0.00002 1.97117 A22 2.00488 -0.00000 0.00001 -0.00003 -0.00002 2.00486 A23 2.00664 0.00000 -0.00003 0.00004 0.00001 2.00664 A24 2.12702 -0.00001 0.00002 -0.00003 -0.00001 2.12701 A25 2.10840 -0.00001 -0.00003 0.00001 -0.00002 2.10838 A26 2.03142 0.00000 -0.00002 0.00002 -0.00000 2.03142 A27 2.15121 -0.00000 0.00004 0.00002 0.00005 2.15127 A28 1.94716 0.00000 0.00002 -0.00001 0.00001 1.94716 A29 2.08079 0.00000 0.00000 -0.00002 -0.00002 2.08077 A30 2.10301 -0.00000 -0.00003 -0.00001 -0.00004 2.10297 A31 2.10020 0.00000 -0.00005 0.00002 -0.00003 2.10018 A32 2.08301 -0.00000 0.00003 -0.00002 0.00001 2.08301 A33 2.09989 0.00000 0.00002 -0.00000 0.00002 2.09991 A34 2.10737 0.00001 0.00001 0.00002 0.00003 2.10740 A35 2.07240 -0.00000 -0.00006 0.00001 -0.00005 2.07235 A36 2.08709 -0.00001 0.00006 -0.00004 0.00002 2.08711 A37 2.03519 0.00000 0.00003 -0.00000 0.00003 2.03522 A38 2.06143 -0.00001 -0.00004 -0.00002 -0.00006 2.06137 A39 2.17179 0.00000 0.00001 0.00002 0.00003 2.17182 A40 2.12746 -0.00000 -0.00004 -0.00001 -0.00005 2.12742 A41 2.05331 -0.00000 0.00001 -0.00000 0.00000 2.05332 A42 2.11328 -0.00000 -0.00003 0.00000 -0.00003 2.11325 A43 2.10917 0.00001 0.00002 0.00001 0.00003 2.10920 A44 2.18932 0.00000 -0.00004 0.00003 -0.00001 2.18931 A45 2.02617 0.00000 0.00002 0.00001 0.00003 2.02619 A46 2.14622 0.00000 0.00005 -0.00002 0.00003 2.14625 A47 1.92966 0.00000 0.00002 0.00002 0.00004 1.92969 A48 1.94095 -0.00000 -0.00004 -0.00001 -0.00004 1.94091 A49 1.98898 -0.00000 0.00000 -0.00001 -0.00001 1.98897 A50 2.19484 0.00000 0.00000 0.00001 0.00001 2.19485 A51 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A52 1.93381 -0.00000 -0.00003 0.00000 -0.00002 1.93379 A53 2.10016 0.00000 0.00003 0.00002 0.00004 2.10020 A54 2.24920 -0.00000 0.00000 -0.00002 -0.00002 2.24918 A55 1.99344 0.00000 0.00001 0.00000 0.00001 1.99346 A56 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A57 2.21201 -0.00000 -0.00001 -0.00001 -0.00002 2.21199 A58 2.12017 -0.00000 -0.00000 -0.00001 -0.00001 2.12016 A59 2.08868 0.00000 -0.00000 0.00000 -0.00000 2.08868 A60 2.07433 0.00000 0.00000 0.00001 0.00001 2.07434 A61 2.10874 -0.00000 -0.00000 -0.00001 -0.00001 2.10873 A62 2.10158 0.00000 -0.00002 0.00001 -0.00000 2.10158 A63 2.07287 -0.00000 0.00002 -0.00001 0.00001 2.07288 A64 2.09029 -0.00000 0.00001 -0.00001 -0.00000 2.09029 A65 2.09873 -0.00000 0.00002 -0.00001 0.00001 2.09873 A66 2.09417 0.00000 -0.00002 0.00002 -0.00001 2.09416 A67 2.09401 0.00001 -0.00002 0.00002 0.00001 2.09401 A68 2.09393 -0.00001 0.00001 -0.00002 -0.00001 2.09392 A69 2.09525 -0.00000 0.00001 -0.00001 0.00000 2.09526 A70 2.09016 -0.00000 0.00002 -0.00002 0.00000 2.09017 A71 2.09373 0.00000 -0.00002 0.00001 -0.00001 2.09373 A72 2.09929 0.00000 -0.00000 0.00000 0.00000 2.09929 A73 2.10884 -0.00000 -0.00002 0.00000 -0.00001 2.10883 A74 2.07652 0.00000 -0.00001 0.00000 -0.00001 2.07651 A75 2.09782 0.00000 0.00003 -0.00001 0.00002 2.09785 A76 3.14151 0.00001 -0.00007 0.00006 -0.00001 3.14149 A77 3.14174 0.00000 -0.00002 0.00011 0.00009 3.14183 D1 0.00907 0.00000 -0.00003 0.00011 0.00007 0.00914 D2 3.12495 0.00000 -0.00000 0.00005 0.00005 3.12500 D3 -0.00778 -0.00000 0.00004 -0.00011 -0.00007 -0.00785 D4 3.13933 -0.00000 0.00010 -0.00003 0.00007 3.13941 D5 -0.81315 0.00000 0.00022 -0.00005 0.00016 -0.81298 D6 1.73339 -0.00000 0.00031 -0.00016 0.00015 1.73354 D7 2.95425 0.00000 0.00027 -0.00011 0.00016 2.95441 D8 -0.00817 -0.00000 -0.00005 -0.00000 -0.00005 -0.00822 D9 3.13401 -0.00000 0.00001 -0.00002 -0.00000 3.13401 D10 0.00765 0.00000 0.00005 0.00001 0.00006 0.00771 D11 -3.13194 -0.00000 -0.00002 -0.00001 -0.00002 -3.13197 D12 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00010 D13 3.12628 0.00000 -0.00028 0.00017 -0.00011 3.12617 D14 0.00524 0.00000 0.00003 -0.00000 0.00002 0.00526 D15 -3.13693 -0.00000 -0.00003 0.00001 -0.00002 -3.13695 D16 -0.00502 -0.00000 -0.00004 -0.00001 -0.00005 -0.00507 D17 3.13466 0.00000 0.00002 0.00001 0.00003 3.13469 D18 -3.12927 -0.00000 0.00029 -0.00020 0.00009 -3.12917 D19 0.01042 -0.00000 0.00035 -0.00018 0.00017 0.01059 D20 -0.87105 0.00000 -0.00009 -0.00004 -0.00013 -0.87118 D21 -3.02786 -0.00000 -0.00010 -0.00005 -0.00015 -3.02801 D22 1.18527 -0.00000 -0.00010 -0.00006 -0.00016 1.18511 D23 2.25163 0.00000 -0.00045 0.00016 -0.00028 2.25135 D24 0.09482 0.00000 -0.00046 0.00015 -0.00030 0.09452 D25 -1.97523 -0.00000 -0.00046 0.00014 -0.00032 -1.97555 D26 -0.00769 -0.00000 0.00002 -0.00007 -0.00005 -0.00775 D27 -3.12513 -0.00000 -0.00001 -0.00002 -0.00003 -3.12516 D28 0.00149 -0.00000 0.00001 -0.00002 -0.00000 0.00149 D29 -3.14035 -0.00000 -0.00005 0.00001 -0.00004 -3.14039 D30 1.15025 -0.00000 -0.00008 -0.00001 -0.00009 1.15017 D31 -1.34929 0.00000 -0.00017 0.00010 -0.00007 -1.34936 D32 -2.65779 0.00000 -0.00014 0.00007 -0.00007 -2.65786 D33 -3.01817 -0.00000 -0.00008 0.00002 -0.00006 -3.01823 D34 0.76547 0.00000 -0.00017 0.00013 -0.00004 0.76543 D35 -0.54302 0.00000 -0.00013 0.00009 -0.00004 -0.54307 D36 -0.92315 -0.00000 -0.00007 -0.00002 -0.00009 -0.92324 D37 2.86049 0.00000 -0.00016 0.00009 -0.00007 2.86042 D38 1.55199 -0.00000 -0.00012 0.00005 -0.00007 1.55192 D39 -0.03815 0.00000 -0.00006 0.00010 0.00004 -0.03810 D40 -2.56351 0.00000 -0.00011 0.00004 -0.00006 -2.56357 D41 2.45008 0.00000 0.00004 -0.00000 0.00004 2.45012 D42 -0.07528 -0.00000 -0.00001 -0.00006 -0.00007 -0.07535 D43 0.10061 -0.00000 0.00009 -0.00002 0.00006 0.10067 D44 2.67409 0.00000 -0.00005 0.00004 -0.00001 2.67408 D45 -2.36197 -0.00000 0.00012 -0.00008 0.00004 -2.36193 D46 0.21150 -0.00000 -0.00001 -0.00002 -0.00003 0.21147 D47 -2.85153 -0.00000 -0.00005 -0.00007 -0.00011 -2.85164 D48 0.30449 0.00000 -0.00003 -0.00005 -0.00007 0.30442 D49 -0.25642 0.00000 0.00001 -0.00001 -0.00000 -0.25642 D50 2.89960 0.00000 0.00003 0.00001 0.00004 2.89964 D51 2.32326 -0.00000 -0.00002 -0.00008 -0.00010 2.32316 D52 -0.80390 -0.00000 0.00000 -0.00006 -0.00006 -0.80396 D53 0.02862 0.00000 0.00012 0.00000 0.00012 0.02873 D54 3.04092 0.00000 0.00010 0.00007 0.00017 3.04109 D55 -2.52259 0.00000 0.00008 -0.00006 0.00002 -2.52257 D56 0.48972 0.00000 0.00006 0.00000 0.00007 0.48979 D57 1.18903 0.00000 0.00009 0.00002 0.00011 1.18913 D58 -2.08185 0.00000 0.00007 0.00008 0.00016 -2.08170 D59 -0.21561 0.00000 0.00000 0.00003 0.00003 -0.21558 D60 -2.56719 0.00000 -0.00002 0.00004 0.00001 -2.56718 D61 2.31332 0.00000 -0.00001 -0.00005 -0.00006 2.31326 D62 -0.03827 -0.00000 -0.00004 -0.00004 -0.00007 -0.03834 D63 3.13301 -0.00000 -0.00001 0.00002 0.00001 3.13301 D64 -0.20416 -0.00000 0.00005 -0.00003 0.00003 -0.20413 D65 -0.02315 -0.00000 -0.00003 -0.00000 -0.00003 -0.02319 D66 2.92286 -0.00000 0.00004 -0.00005 -0.00001 2.92285 D67 -2.84959 0.00000 -0.00010 0.00004 -0.00007 -2.84966 D68 0.46759 -0.00000 -0.00017 0.00004 -0.00013 0.46746 D69 0.48366 -0.00000 -0.00018 0.00008 -0.00010 0.48356 D70 -2.48235 -0.00000 -0.00024 0.00008 -0.00016 -2.48250 D71 -0.25658 -0.00000 0.00026 -0.00010 0.00016 -0.25642 D72 2.69710 -0.00000 0.00032 -0.00011 0.00021 2.69731 D73 2.76816 0.00000 -0.00021 0.00012 -0.00009 2.76807 D74 -0.23968 -0.00000 -0.00020 0.00005 -0.00015 -0.23982 D75 -0.08958 0.00000 -0.00044 0.00004 -0.00040 -0.08998 D76 3.02481 0.00000 -0.00041 -0.00002 -0.00043 3.02438 D77 1.24968 -0.00000 -0.00037 -0.00002 -0.00040 1.24929 D78 -1.91911 -0.00001 -0.00035 -0.00008 -0.00042 -1.91954 D79 -2.68628 -0.00000 -0.00033 -0.00002 -0.00035 -2.68663 D80 0.42811 -0.00000 -0.00030 -0.00008 -0.00038 0.42773 D81 0.00536 0.00000 -0.00004 0.00010 0.00006 0.00542 D82 -3.13596 0.00000 0.00003 0.00006 0.00010 -3.13587 D83 3.14084 -0.00000 -0.00011 0.00001 -0.00010 3.14073 D84 -0.00049 -0.00000 -0.00004 -0.00003 -0.00006 -0.00055 D85 -3.13496 -0.00000 -0.00068 -0.00020 -0.00088 -3.13584 D86 0.00666 -0.00000 -0.00068 -0.00021 -0.00089 0.00577 D87 0.00635 -0.00000 -0.00075 -0.00017 -0.00092 0.00543 D88 -3.13521 -0.00000 -0.00076 -0.00017 -0.00093 -3.13614 D89 -3.14104 -0.00000 -0.00005 -0.00001 -0.00006 -3.14110 D90 0.00117 -0.00000 -0.00010 -0.00002 -0.00012 0.00105 D91 0.00053 -0.00000 -0.00005 -0.00001 -0.00005 0.00047 D92 -3.14045 -0.00000 -0.00009 -0.00002 -0.00011 -3.14056 D93 3.14138 0.00000 0.00004 0.00001 0.00005 3.14143 D94 -0.00026 0.00000 0.00004 0.00000 0.00004 -0.00021 D95 -0.00019 0.00000 0.00004 0.00000 0.00004 -0.00015 D96 3.14136 0.00000 0.00004 -0.00000 0.00004 3.14140 D97 -0.00044 0.00000 0.00002 0.00000 0.00003 -0.00042 D98 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D99 3.14054 0.00000 0.00007 0.00002 0.00008 3.14063 D100 -0.00070 0.00000 0.00005 0.00001 0.00005 -0.00064 D101 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 D102 -3.14128 -0.00000 0.00001 -0.00001 0.00000 -3.14127 D103 3.14126 0.00000 0.00004 0.00000 0.00004 3.14130 D104 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00000 D105 0.00031 -0.00000 -0.00002 0.00000 -0.00002 0.00029 D106 -3.14149 -0.00000 -0.00002 0.00000 -0.00002 -3.14150 D107 -3.14158 0.00000 -0.00002 0.00000 -0.00001 -3.14159 D108 -0.00019 0.00000 -0.00001 0.00001 -0.00001 -0.00020 D109 -0.00023 -0.00000 -0.00000 -0.00000 -0.00001 -0.00023 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14157 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D112 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004354 0.000006 NO RMS Displacement 0.000794 0.000004 NO Predicted change in Energy=-1.895620D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733227 5.275521 7.319365 2 9 0 -1.122914 7.882047 3.772231 3 9 0 3.837347 9.718240 3.964741 4 8 0 3.137758 5.676938 4.877007 5 1 0 3.374396 5.429510 3.957093 6 7 0 5.316421 7.407182 0.969106 7 7 0 4.492922 6.001849 2.517876 8 7 0 4.996414 7.111920 3.109653 9 7 0 2.017665 7.546781 8.472079 10 7 0 -0.451211 9.375088 15.436235 11 6 0 4.705196 6.229125 1.236013 12 6 0 5.477576 7.935759 2.169330 13 6 0 4.934401 7.257664 4.554656 14 6 0 3.530689 6.986139 5.059429 15 6 0 2.381885 8.044906 4.921553 16 6 0 1.045317 7.521937 4.567570 17 6 0 0.092589 8.350389 4.106007 18 6 0 0.286514 9.780618 4.193782 19 6 0 1.562361 10.219220 4.183537 20 6 0 2.591974 9.396206 4.386080 21 6 0 3.040886 7.613899 6.291854 22 6 0 2.291215 6.927015 7.363594 23 6 0 1.090061 5.481624 8.895739 24 6 0 1.333592 6.743096 9.357552 25 6 0 0.942661 7.293175 10.668653 26 6 0 0.252724 6.519958 11.609171 27 6 0 -0.107916 7.049982 12.834947 28 6 0 0.219630 8.374452 13.142123 29 6 0 0.908831 9.157071 12.211846 30 6 0 1.264320 8.616292 10.988163 31 6 0 -0.151620 8.928185 14.411367 32 1 0 4.409054 5.520988 0.475406 33 1 0 5.925568 8.890970 2.399619 34 1 0 0.837198 6.468651 4.696300 35 1 0 -0.576124 10.401711 4.428956 36 1 0 3.648980 8.418220 6.691839 37 1 0 0.579650 4.667099 9.387098 38 1 0 -0.008434 5.491671 11.388437 39 1 0 -0.642142 6.442862 13.556370 40 1 0 1.162619 10.183477 12.450217 41 1 0 1.798147 9.216162 10.262199 42 1 0 5.280579 8.253534 4.811342 43 1 0 5.594994 6.518864 5.014869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.247254 0.000000 3 F 5.951351 5.292718 0.000000 4 O 2.845867 4.923044 4.201639 0.000000 5 H 3.744599 5.125906 4.313651 0.981560 0.000000 6 N 7.596647 7.039037 4.062324 4.797082 4.075624 7 N 5.585496 6.053607 4.041628 2.739987 1.910501 8 N 5.634041 6.203087 2.977837 2.938930 2.485880 9 N 2.562864 5.662526 5.323774 4.204219 5.168042 10 N 9.352101 11.778342 12.251721 11.749651 12.726883 11 C 6.837334 6.567451 4.513650 4.002325 3.132840 12 C 6.900716 6.792543 3.015143 4.231847 3.728371 13 C 4.671191 6.139472 2.757890 2.414649 2.476458 14 C 3.356247 4.910759 2.959182 1.379014 1.913810 15 C 3.720182 3.692029 2.415348 2.486081 2.958980 16 C 3.618284 2.337407 3.603135 2.806792 3.189912 17 C 4.740483 1.344693 3.989259 4.124904 4.395903 18 C 5.670815 2.401826 3.558759 5.043469 5.340710 19 C 5.856857 3.583609 2.339747 4.857479 5.126020 20 C 5.130463 4.058311 1.353583 3.791021 4.065821 21 C 2.869453 4.874181 3.236983 2.400623 3.214638 22 C 1.743771 5.046410 4.661938 2.909028 3.875572 23 C 1.714962 6.075329 7.057708 4.514579 5.441611 24 C 2.543165 6.207047 6.648510 4.946412 5.920756 25 C 3.989192 7.223157 7.694322 6.401081 7.377779 26 C 4.705629 8.072502 9.028612 7.372661 8.335959 27 C 6.079488 9.157258 10.068032 8.703360 9.673093 28 C 6.767485 9.478383 9.955802 9.170834 10.148400 29 C 6.299399 8.773869 8.769599 8.418985 9.386942 30 C 4.984045 7.635947 7.560637 7.035326 8.002747 31 C 8.197017 10.734478 11.210176 10.596917 11.574341 32 H 7.352556 6.859032 5.488098 4.584168 3.633322 33 H 7.406153 7.251420 2.737635 4.923346 4.573392 34 H 3.017764 2.587205 4.482846 2.439680 2.839651 35 H 6.321819 2.660634 4.490140 6.026371 6.368049 36 H 3.733692 5.619837 3.026979 3.327100 4.060373 37 H 2.444675 6.690392 8.094972 5.282482 6.154416 38 H 4.431416 8.059935 9.368307 7.234056 8.165309 39 H 6.775344 9.901099 11.081213 9.497665 10.454931 40 H 7.123150 9.264323 8.909205 9.031256 9.981249 41 H 4.918652 7.241004 6.638404 6.581866 7.521813 42 H 5.267110 6.497883 2.223739 3.351841 3.512605 43 H 4.665817 6.966541 3.798433 2.601125 2.690100 6 7 8 9 10 6 N 0.000000 7 N 2.247621 0.000000 8 N 2.184383 1.354977 0.000000 9 N 8.197309 6.630704 6.149606 0.000000 10 N 15.698281 14.237527 13.665400 7.611670 0.000000 11 C 1.353756 1.319048 2.091570 7.830689 15.431523 12 C 1.321326 2.197962 1.339566 7.200481 14.602498 13 C 3.608942 2.433197 1.453657 4.892560 12.324653 14 C 4.482952 2.890365 2.442498 3.774882 11.368408 15 C 4.963872 3.795816 3.314997 3.603751 10.970613 16 C 5.586093 4.289276 4.231406 4.023837 11.126619 17 C 6.165890 5.234570 5.155000 4.838831 11.389459 18 C 6.428973 5.897595 5.520910 5.127449 11.273927 19 C 5.686220 5.398966 4.754079 5.073542 11.462558 20 C 4.801515 4.315721 3.553669 4.521680 11.461559 21 C 5.792447 4.353162 3.768617 2.409329 9.945664 22 C 7.090269 5.402261 5.044631 1.299106 8.870259 23 C 9.187024 7.247567 7.169118 2.303218 7.766123 24 C 9.309670 7.570467 7.251795 1.377653 6.860269 25 C 10.640676 8.983709 8.579291 2.458635 5.385822 26 C 11.816902 10.044867 9.751657 3.743091 4.826356 27 C 13.051790 11.344966 10.983595 4.878476 3.505804 28 C 13.232355 11.694652 11.183117 5.072207 2.591187 29 C 12.201973 10.806210 10.185327 4.220001 3.506270 30 C 10.874878 9.434243 8.846614 2.835854 4.827438 31 C 14.591343 13.099249 12.551088 6.472188 1.157510 32 H 2.150530 2.099987 3.132940 8.588908 16.195760 33 H 2.149199 3.226993 2.128967 7.345293 14.520710 34 H 5.902224 4.281092 4.497813 4.100289 11.200606 35 H 7.460553 6.978985 6.604277 5.587952 11.055756 36 H 6.045844 4.896229 4.044015 2.567070 9.705236 37 H 10.040301 8.017572 8.055511 3.346298 7.734332 38 H 11.856885 9.960388 9.808770 4.102889 5.626868 39 H 13.959713 12.182435 11.890115 5.843221 3.488309 40 H 12.521094 11.279553 10.553605 4.848594 3.489160 41 H 10.100111 8.807278 8.112685 2.457550 5.644069 42 H 3.934511 3.309151 2.068763 4.954503 12.124341 43 H 4.151495 2.777920 2.083232 5.079980 12.382224 11 12 13 14 15 11 C 0.000000 12 C 2.092905 0.000000 13 C 3.481927 2.538628 0.000000 14 C 4.070756 3.611761 1.516222 0.000000 15 C 4.719962 4.143663 2.696239 1.568359 0.000000 16 C 5.115207 5.056453 3.898074 2.589610 1.478247 17 C 5.832046 5.737658 4.983821 3.819780 2.449348 18 C 6.394236 5.869330 5.300791 4.368424 2.816545 19 C 5.872493 4.959852 4.503243 3.885141 2.438017 20 C 4.941562 3.920917 3.176279 2.672641 1.468632 21 C 5.499914 4.799610 2.594255 1.467263 1.580435 22 C 6.622810 6.176637 3.871162 2.617053 2.687279 23 C 8.502903 8.397479 6.064510 4.789312 4.902386 24 C 8.808591 8.382456 6.024817 4.833235 4.740434 25 C 10.210953 9.654888 7.301795 6.185107 5.972070 26 C 11.292099 10.881827 8.498735 7.339039 7.182132 27 C 12.584718 12.072188 9.696975 8.584999 8.355286 28 C 12.902643 12.175411 9.860065 8.844233 8.506569 29 C 11.977235 11.100322 8.856948 7.921120 7.520317 30 C 10.613324 9.797269 7.530298 6.553145 6.195095 31 C 14.299075 13.510745 11.216640 10.236683 9.861815 32 H 1.080592 3.137233 4.464561 4.891979 5.499800 33 H 3.150986 1.079888 2.879980 4.054432 4.430989 34 H 5.195418 5.483711 4.174887 2.766686 2.218418 35 H 7.449678 6.916221 6.345607 5.378619 3.814053 36 H 5.972753 4.902002 2.750773 2.174767 2.208803 37 H 9.268238 9.315041 7.001955 5.728463 5.882068 38 H 11.217569 11.002809 8.616897 7.403726 7.352090 39 H 13.432457 13.013238 10.620386 9.481860 9.288237 40 H 12.407463 11.373994 9.226409 8.393716 7.920914 41 H 9.942100 8.981768 6.800578 5.919756 5.498645 42 H 4.148769 2.668336 1.085120 2.174845 2.908282 43 H 3.892999 3.180954 1.092705 2.116999 3.558311 16 17 18 19 20 16 C 0.000000 17 C 1.344271 0.000000 18 C 2.411875 1.445983 0.000000 19 C 2.773112 2.378816 1.349170 0.000000 20 C 2.436795 2.723802 2.345186 1.333596 0.000000 21 C 2.638922 3.743367 4.084500 3.663160 2.647662 22 C 3.118324 4.179931 4.712705 4.634934 3.879813 23 C 4.785178 5.671534 6.421483 6.698712 6.157656 24 C 4.861442 5.630471 6.081729 6.237484 5.773911 25 C 6.106233 6.701391 6.967198 7.141603 6.827422 26 C 7.156557 7.724868 8.100681 8.398793 8.118986 27 C 8.360755 8.827551 9.070925 9.363803 9.174831 28 C 8.656298 9.037041 9.058398 9.244585 9.129090 29 C 7.818392 8.186672 8.066314 8.124593 8.008293 30 C 6.516870 6.986253 6.962426 6.997224 6.779265 31 C 10.015515 10.324433 10.262438 10.450503 10.404457 32 H 5.662537 6.310201 6.997578 6.627766 5.797626 33 H 5.512813 6.101445 5.984098 4.897366 3.913329 34 H 1.081340 2.108039 3.394835 3.854291 3.427252 35 H 3.307777 2.181604 1.088673 2.160243 3.324113 36 H 3.477773 4.397618 4.404838 3.726817 2.718500 37 H 5.620925 6.457071 7.294144 7.672602 7.171058 38 H 7.194206 7.824082 8.381236 8.759435 8.428553 39 H 9.209259 9.668911 9.983039 10.342665 10.162478 40 H 8.320678 8.609937 8.312555 8.276417 8.227585 41 H 5.988819 6.446486 6.279277 6.165375 5.932229 42 H 4.304893 5.236613 5.258712 4.252436 2.952143 43 H 4.680362 5.870005 6.284360 5.535872 4.206257 21 22 23 24 25 21 C 0.000000 22 C 1.477309 0.000000 23 C 3.890056 2.424746 0.000000 24 C 3.615474 2.219625 1.365244 0.000000 25 C 4.864337 3.588326 2.539029 1.474585 0.000000 26 C 6.102820 4.727162 3.023571 2.507560 1.399447 27 C 7.283202 5.975505 4.405935 3.776825 2.419853 28 C 7.447423 6.306975 5.211322 4.269100 2.794635 29 C 6.478683 5.512684 4.953617 3.762272 2.420061 30 C 5.120186 4.128641 3.772897 2.484463 1.398638 31 C 8.823034 7.722903 6.621383 5.702764 4.228311 32 H 6.331131 7.342294 9.050927 9.478635 10.911407 33 H 5.010170 6.458072 8.786658 8.608858 9.785665 34 H 2.951886 3.072250 4.321279 4.695636 6.029922 35 H 4.932043 5.376547 6.850955 6.428339 7.134670 36 H 1.084758 2.125670 4.475359 3.908079 4.940135 37 H 4.931718 3.482993 1.079538 2.208860 2.944560 38 H 6.306929 4.852624 2.724029 2.737077 2.160576 39 H 8.228561 6.869459 5.064187 4.650134 3.401991 40 H 6.932248 6.144267 5.894659 4.629259 3.402381 41 H 4.458171 3.726288 4.039230 2.673996 2.143581 42 H 2.759941 4.148487 6.475047 6.207105 7.351728 43 H 3.058309 4.074070 6.035846 6.088408 7.362678 26 27 28 29 30 26 C 0.000000 27 C 1.383299 0.000000 28 C 2.406280 1.398522 0.000000 29 C 2.783533 2.421127 1.397465 0.000000 30 C 2.409065 2.783338 2.406118 1.384273 0.000000 31 C 3.716901 2.452480 1.433676 2.452517 3.717591 32 H 11.926178 13.247607 13.643286 12.775628 11.401242 33 H 11.073333 12.193779 12.174807 11.023532 9.775775 34 H 6.937725 8.213938 8.680172 7.982241 6.662008 35 H 8.204297 9.061678 8.981218 8.020449 7.042596 36 H 6.270415 7.329674 7.305376 6.206834 4.917747 37 H 2.911627 4.247181 5.289073 5.314829 4.316052 38 H 1.083652 2.128526 3.381990 3.867110 3.397555 39 H 2.144368 1.083717 2.155294 3.402969 3.867051 40 H 3.867382 3.403097 2.154190 1.083854 2.145697 41 H 3.387061 3.865805 3.390303 2.143711 1.082516 42 H 8.631054 9.739746 9.748320 8.642685 7.376656 43 H 8.486735 9.693240 9.919173 8.984249 7.670345 31 32 33 34 35 31 C 0.000000 32 H 15.053894 0.000000 33 H 13.461638 4.166436 0.000000 34 H 10.070233 5.610006 6.085547 0.000000 35 H 10.099506 8.018978 6.976571 4.187830 0.000000 36 H 8.619497 6.900414 4.881547 3.960949 5.187137 37 H 6.628340 9.737131 9.759344 5.031452 7.668426 38 H 4.579109 11.773245 11.294533 6.815738 8.536108 39 H 2.673662 14.052617 13.175779 8.982759 9.949198 40 H 2.673778 13.254216 11.196910 8.604015 8.210450 41 H 4.593486 10.782043 8.886030 6.281041 6.408543 42 H 11.050991 5.198722 2.576576 4.789852 6.249949 43 H 11.274864 4.796763 3.546223 4.768713 7.314540 36 37 38 39 40 36 H 0.000000 37 H 5.545820 0.000000 38 H 6.633204 2.243015 0.000000 39 H 8.332920 4.693499 2.450772 0.000000 40 H 6.515907 6.336638 4.950938 4.298016 0.000000 41 H 4.099971 4.790043 4.289986 4.949522 2.475281 42 H 2.495096 7.476549 8.880300 10.716001 8.890145 43 H 3.194801 6.906453 8.548444 10.576619 9.399986 41 42 43 41 H 0.000000 42 H 6.539558 0.000000 43 H 7.016119 1.774644 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202775 0.0637755 0.0616381 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4575859815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000205 -0.000270 0.000168 Rot= 1.000000 0.000005 -0.000008 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3304 1209. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1141 251. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959267 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006725 -0.000008028 0.000002922 2 9 0.000004435 0.000001672 -0.000000010 3 9 0.000007363 -0.000003709 -0.000000308 4 8 0.000004023 -0.000015171 -0.000020082 5 1 -0.000005501 0.000004050 0.000014184 6 7 0.000006369 0.000009742 -0.000008484 7 7 -0.000001846 0.000006388 -0.000004333 8 7 -0.000005778 0.000006265 -0.000004475 9 7 -0.000000756 0.000004443 0.000001483 10 7 -0.000013786 0.000022827 0.000045905 11 6 -0.000004265 -0.000018644 0.000011344 12 6 0.000002075 -0.000001578 0.000006448 13 6 0.000006901 -0.000002252 -0.000002390 14 6 -0.000008397 0.000020336 0.000006893 15 6 0.000010314 -0.000013724 -0.000014985 16 6 0.000000551 0.000015059 0.000001800 17 6 -0.000008319 -0.000011058 -0.000004302 18 6 0.000004265 0.000007905 0.000005772 19 6 0.000005611 0.000003520 -0.000007011 20 6 -0.000007643 -0.000003329 0.000007501 21 6 0.000004133 -0.000001727 0.000009632 22 6 0.000003239 0.000003389 -0.000002560 23 6 0.000004199 0.000000442 -0.000005620 24 6 -0.000003765 -0.000001294 0.000001631 25 6 0.000000461 0.000001227 -0.000000411 26 6 -0.000001919 -0.000003530 -0.000007291 27 6 -0.000005125 0.000001376 0.000010753 28 6 -0.000000449 -0.000000620 -0.000002565 29 6 0.000001742 0.000009454 0.000002671 30 6 0.000001260 -0.000005698 0.000000348 31 6 0.000012283 -0.000028938 -0.000048507 32 1 0.000000072 0.000000590 0.000000436 33 1 -0.000000524 -0.000000560 0.000005839 34 1 0.000000830 -0.000000103 -0.000001922 35 1 0.000001881 -0.000000225 0.000002048 36 1 -0.000001891 -0.000000162 -0.000000066 37 1 0.000000302 0.000000961 -0.000001353 38 1 -0.000002915 0.000002981 0.000000489 39 1 -0.000000515 0.000000087 -0.000002926 40 1 -0.000000145 -0.000003116 -0.000000840 41 1 -0.000000329 -0.000000082 0.000000643 42 1 -0.000000669 0.000000196 0.000001720 43 1 -0.000001048 0.000000639 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048507 RMS 0.000009124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053151 RMS 0.000004824 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.13D-08 DEPred=-1.90D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.29D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00150 0.00244 0.00607 0.01045 0.01115 Eigenvalues --- 0.01449 0.01518 0.01566 0.01719 0.01803 Eigenvalues --- 0.01833 0.01851 0.01959 0.02094 0.02118 Eigenvalues --- 0.02124 0.02158 0.02170 0.02176 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02332 Eigenvalues --- 0.02394 0.02469 0.02509 0.02515 0.02539 Eigenvalues --- 0.02628 0.03002 0.03394 0.03552 0.04653 Eigenvalues --- 0.04888 0.05484 0.05730 0.06109 0.06535 Eigenvalues --- 0.08664 0.08875 0.09247 0.10967 0.12567 Eigenvalues --- 0.13133 0.15528 0.15854 0.15985 0.15999 Eigenvalues --- 0.16000 0.16006 0.16014 0.16055 0.16140 Eigenvalues --- 0.16660 0.17784 0.17992 0.20332 0.21167 Eigenvalues --- 0.22043 0.22754 0.22959 0.23110 0.23455 Eigenvalues --- 0.23992 0.24050 0.24291 0.24794 0.24994 Eigenvalues --- 0.25011 0.25203 0.25822 0.25939 0.27818 Eigenvalues --- 0.29181 0.30163 0.31190 0.31537 0.32694 Eigenvalues --- 0.33267 0.33541 0.34441 0.35001 0.35087 Eigenvalues --- 0.35244 0.35293 0.35307 0.35413 0.35471 Eigenvalues --- 0.35476 0.35545 0.35660 0.35807 0.35920 Eigenvalues --- 0.35966 0.36144 0.36292 0.40366 0.42167 Eigenvalues --- 0.42740 0.43044 0.45705 0.46063 0.46526 Eigenvalues --- 0.46929 0.47821 0.48268 0.49230 0.49844 Eigenvalues --- 0.50345 0.51183 0.51969 0.52423 0.54562 Eigenvalues --- 0.55381 0.56264 0.58430 0.59928 0.64531 Eigenvalues --- 0.65101 0.69351 1.38707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.35542479D-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: 1.94045 -0.94045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073492 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29525 0.00001 -0.00001 0.00002 0.00001 3.29526 R2 3.24081 -0.00000 0.00001 -0.00001 -0.00000 3.24080 R3 2.54110 -0.00000 -0.00003 0.00000 -0.00003 2.54107 R4 2.55790 0.00000 0.00003 0.00000 0.00003 2.55793 R5 1.85488 -0.00002 0.00003 -0.00003 -0.00000 1.85488 R6 2.60596 0.00001 -0.00003 0.00003 -0.00001 2.60595 R7 2.55823 0.00002 -0.00003 0.00003 0.00000 2.55823 R8 2.49694 0.00001 -0.00004 0.00002 -0.00002 2.49692 R9 2.56053 -0.00000 0.00002 -0.00001 0.00001 2.56055 R10 2.49264 -0.00001 0.00001 -0.00002 -0.00000 2.49264 R11 2.53141 -0.00001 0.00004 -0.00002 0.00002 2.53143 R12 2.74701 -0.00000 0.00000 -0.00001 -0.00001 2.74700 R13 2.45496 0.00000 -0.00000 0.00000 0.00000 2.45496 R14 2.60339 0.00000 0.00001 0.00000 0.00001 2.60339 R15 2.18738 0.00005 0.00001 0.00003 0.00003 2.18741 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00004 -0.00002 0.00002 2.86527 R19 2.05058 0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00001 -0.00000 -0.00001 2.06490 R21 2.96377 -0.00002 0.00001 -0.00005 -0.00004 2.96373 R22 2.77272 -0.00000 -0.00000 -0.00001 -0.00001 2.77272 R23 2.79348 -0.00000 0.00000 -0.00001 -0.00000 2.79348 R24 2.77531 -0.00001 -0.00004 0.00000 -0.00004 2.77527 R25 2.98659 0.00001 0.00004 0.00002 0.00006 2.98665 R26 2.54030 -0.00000 0.00001 -0.00001 0.00000 2.54031 R27 2.04344 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73251 0.00001 0.00000 0.00001 0.00002 2.73253 R29 2.54956 0.00000 0.00001 -0.00000 0.00001 2.54957 R30 2.05729 -0.00000 0.00000 -0.00000 0.00000 2.05730 R31 2.52013 -0.00000 0.00001 -0.00000 0.00001 2.52014 R32 2.79171 -0.00000 0.00000 -0.00001 -0.00001 2.79170 R33 2.04990 -0.00000 -0.00001 -0.00000 -0.00001 2.04989 R34 2.57994 0.00000 0.00000 0.00000 0.00000 2.57994 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04003 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64458 R38 2.64304 -0.00000 0.00002 -0.00001 0.00002 2.64306 R39 2.61406 0.00000 -0.00002 0.00001 -0.00001 2.61405 R40 2.04781 -0.00000 -0.00000 -0.00001 -0.00001 2.04780 R41 2.64282 -0.00000 0.00002 -0.00001 0.00001 2.64283 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70926 -0.00000 -0.00000 -0.00001 -0.00001 2.70925 R45 2.61590 0.00000 -0.00002 0.00001 -0.00001 2.61588 R46 2.04819 -0.00000 0.00001 -0.00001 0.00000 2.04819 R47 2.04566 -0.00000 -0.00001 0.00000 -0.00001 2.04565 A1 1.55367 -0.00000 0.00002 -0.00001 0.00000 1.55367 A2 1.86983 0.00000 0.00001 -0.00002 -0.00000 1.86983 A3 1.79681 -0.00000 0.00003 -0.00000 0.00002 1.79683 A4 1.79617 0.00000 0.00001 -0.00001 0.00001 1.79618 A5 1.90788 0.00000 -0.00003 0.00003 -0.00001 1.90788 A6 2.09489 -0.00001 -0.00001 -0.00001 -0.00002 2.09487 A7 2.28028 0.00000 0.00004 -0.00001 0.00003 2.28031 A8 1.95484 -0.00000 0.00000 -0.00001 -0.00001 1.95484 A9 1.99786 -0.00000 -0.00001 -0.00000 -0.00001 1.99785 A10 2.15944 0.00000 0.00003 -0.00001 0.00003 2.15946 A11 2.12589 0.00000 -0.00002 0.00001 -0.00001 2.12587 A12 1.92601 -0.00000 0.00001 -0.00001 -0.00001 1.92600 A13 2.21199 0.00001 0.00001 0.00003 0.00003 2.21203 A14 2.14518 -0.00000 -0.00001 -0.00001 -0.00002 2.14515 A15 1.93101 -0.00001 0.00003 -0.00005 -0.00002 1.93099 A16 1.88972 0.00000 0.00000 0.00001 0.00002 1.88974 A17 1.90190 0.00000 0.00001 0.00000 0.00001 1.90191 A18 1.96162 0.00000 0.00000 0.00000 0.00001 1.96162 A19 1.87381 0.00000 -0.00005 0.00002 -0.00002 1.87378 A20 1.90500 -0.00000 0.00001 0.00001 0.00001 1.90501 A21 1.97117 0.00000 0.00002 -0.00001 0.00001 1.97118 A22 2.00486 0.00000 -0.00002 0.00003 0.00001 2.00487 A23 2.00664 0.00000 0.00001 -0.00001 -0.00000 2.00664 A24 2.12701 -0.00001 -0.00001 -0.00002 -0.00003 2.12698 A25 2.10838 -0.00000 -0.00002 0.00001 -0.00001 2.10837 A26 2.03142 0.00001 -0.00000 0.00004 0.00004 2.03146 A27 2.15127 -0.00001 0.00005 -0.00003 0.00002 2.15129 A28 1.94716 0.00000 0.00001 -0.00001 -0.00000 1.94716 A29 2.08077 0.00000 -0.00002 0.00000 -0.00001 2.08075 A30 2.10297 -0.00000 -0.00004 -0.00000 -0.00004 2.10293 A31 2.10018 0.00000 -0.00002 0.00002 -0.00000 2.10017 A32 2.08301 -0.00000 0.00001 -0.00001 -0.00000 2.08301 A33 2.09991 -0.00000 0.00002 -0.00001 0.00001 2.09992 A34 2.10740 0.00000 0.00003 -0.00000 0.00003 2.10743 A35 2.07235 0.00000 -0.00004 0.00003 -0.00002 2.07234 A36 2.08711 -0.00001 0.00002 -0.00003 -0.00001 2.08710 A37 2.03522 0.00000 0.00003 -0.00001 0.00002 2.03524 A38 2.06137 -0.00000 -0.00005 0.00001 -0.00004 2.06133 A39 2.17182 0.00000 0.00003 -0.00000 0.00003 2.17185 A40 2.12742 -0.00000 -0.00005 0.00001 -0.00004 2.12738 A41 2.05332 -0.00001 0.00000 -0.00002 -0.00002 2.05330 A42 2.11325 0.00000 -0.00003 0.00002 -0.00001 2.11323 A43 2.10920 0.00000 0.00003 -0.00000 0.00003 2.10923 A44 2.18931 0.00001 -0.00001 0.00000 -0.00001 2.18930 A45 2.02619 -0.00000 0.00002 0.00000 0.00003 2.02622 A46 2.14625 0.00001 0.00003 -0.00000 0.00003 2.14627 A47 1.92969 -0.00000 0.00004 -0.00001 0.00002 1.92972 A48 1.94091 -0.00000 -0.00004 0.00002 -0.00002 1.94089 A49 1.98897 0.00000 -0.00001 0.00001 -0.00000 1.98896 A50 2.19485 0.00000 0.00001 -0.00001 0.00000 2.19485 A51 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A52 1.93379 0.00000 -0.00002 0.00002 -0.00000 1.93379 A53 2.10020 -0.00000 0.00004 -0.00002 0.00002 2.10022 A54 2.24918 -0.00000 -0.00002 -0.00000 -0.00002 2.24917 A55 1.99346 -0.00000 0.00001 -0.00001 0.00001 1.99347 A56 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A57 2.21199 0.00000 -0.00001 0.00001 -0.00001 2.21199 A58 2.12016 0.00000 -0.00001 0.00000 -0.00000 2.12016 A59 2.08868 -0.00000 -0.00000 -0.00000 -0.00000 2.08868 A60 2.07434 -0.00000 0.00001 -0.00000 0.00001 2.07435 A61 2.10873 0.00000 -0.00001 0.00000 -0.00000 2.10873 A62 2.10158 0.00000 -0.00000 0.00001 0.00000 2.10158 A63 2.07288 -0.00000 0.00001 -0.00001 0.00000 2.07288 A64 2.09029 -0.00000 -0.00000 -0.00000 -0.00001 2.09029 A65 2.09873 -0.00000 0.00001 -0.00001 0.00000 2.09874 A66 2.09416 0.00000 -0.00001 0.00001 0.00000 2.09416 A67 2.09401 0.00000 0.00000 0.00001 0.00001 2.09402 A68 2.09392 -0.00000 -0.00001 -0.00000 -0.00001 2.09390 A69 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A70 2.09017 -0.00000 0.00000 -0.00001 -0.00001 2.09016 A71 2.09373 0.00000 -0.00001 0.00001 0.00000 2.09373 A72 2.09929 0.00000 0.00000 0.00000 0.00000 2.09930 A73 2.10883 0.00000 -0.00001 0.00001 -0.00000 2.10882 A74 2.07651 -0.00000 -0.00001 0.00000 -0.00001 2.07650 A75 2.09785 -0.00000 0.00002 -0.00001 0.00001 2.09786 A76 3.14149 0.00001 -0.00001 0.00005 0.00004 3.14154 A77 3.14183 -0.00000 0.00009 -0.00011 -0.00003 3.14180 D1 0.00914 0.00000 0.00007 -0.00013 -0.00006 0.00908 D2 3.12500 0.00000 0.00004 -0.00006 -0.00001 3.12499 D3 -0.00785 0.00000 -0.00007 0.00014 0.00007 -0.00777 D4 3.13941 0.00000 0.00007 0.00006 0.00013 3.13953 D5 -0.81298 0.00000 0.00015 -0.00005 0.00011 -0.81288 D6 1.73354 -0.00001 0.00014 -0.00007 0.00007 1.73361 D7 2.95441 0.00000 0.00015 -0.00004 0.00011 2.95453 D8 -0.00822 0.00000 -0.00005 0.00003 -0.00001 -0.00823 D9 3.13401 -0.00000 -0.00000 -0.00001 -0.00002 3.13399 D10 0.00771 -0.00000 0.00005 -0.00000 0.00005 0.00776 D11 -3.13197 -0.00000 -0.00002 -0.00000 -0.00002 -3.13199 D12 -0.00010 0.00000 0.00001 0.00004 0.00006 -0.00004 D13 3.12617 0.00000 -0.00010 0.00012 0.00002 3.12619 D14 0.00526 -0.00000 0.00002 -0.00005 -0.00003 0.00523 D15 -3.13695 -0.00000 -0.00002 -0.00000 -0.00002 -3.13697 D16 -0.00507 -0.00000 -0.00004 -0.00002 -0.00007 -0.00514 D17 3.13469 -0.00000 0.00003 -0.00003 0.00000 3.13469 D18 -3.12917 -0.00000 0.00009 -0.00012 -0.00003 -3.12920 D19 0.01059 -0.00000 0.00016 -0.00012 0.00004 0.01063 D20 -0.87118 -0.00000 -0.00012 0.00003 -0.00009 -0.87127 D21 -3.02801 0.00000 -0.00014 0.00005 -0.00009 -3.02810 D22 1.18511 -0.00000 -0.00015 0.00003 -0.00012 1.18499 D23 2.25135 0.00000 -0.00026 0.00013 -0.00013 2.25122 D24 0.09452 0.00000 -0.00029 0.00015 -0.00014 0.09438 D25 -1.97555 -0.00000 -0.00030 0.00013 -0.00017 -1.97571 D26 -0.00775 -0.00000 -0.00005 0.00008 0.00003 -0.00772 D27 -3.12516 -0.00000 -0.00003 0.00001 -0.00002 -3.12517 D28 0.00149 0.00000 -0.00000 0.00003 0.00003 0.00152 D29 -3.14039 0.00000 -0.00004 -0.00002 -0.00005 -3.14044 D30 1.15017 -0.00000 -0.00008 0.00007 -0.00001 1.15015 D31 -1.34936 0.00000 -0.00006 0.00007 0.00001 -1.34935 D32 -2.65786 0.00000 -0.00007 0.00005 -0.00002 -2.65788 D33 -3.01823 -0.00000 -0.00006 0.00005 -0.00000 -3.01823 D34 0.76543 0.00000 -0.00004 0.00005 0.00002 0.76545 D35 -0.54307 -0.00000 -0.00004 0.00003 -0.00001 -0.54307 D36 -0.92324 -0.00000 -0.00008 0.00008 -0.00000 -0.92324 D37 2.86042 0.00000 -0.00006 0.00008 0.00002 2.86044 D38 1.55192 0.00000 -0.00006 0.00006 -0.00001 1.55192 D39 -0.03810 0.00000 0.00004 0.00000 0.00005 -0.03806 D40 -2.56357 0.00000 -0.00006 0.00000 -0.00006 -2.56363 D41 2.45012 -0.00000 0.00004 -0.00001 0.00003 2.45015 D42 -0.07535 -0.00000 -0.00006 -0.00002 -0.00008 -0.07543 D43 0.10067 -0.00000 0.00006 -0.00006 -0.00000 0.10067 D44 2.67408 -0.00000 -0.00001 -0.00002 -0.00003 2.67405 D45 -2.36193 -0.00000 0.00004 -0.00004 -0.00000 -2.36193 D46 0.21147 -0.00000 -0.00003 0.00000 -0.00003 0.21144 D47 -2.85164 0.00000 -0.00011 -0.00001 -0.00012 -2.85176 D48 0.30442 0.00000 -0.00007 -0.00004 -0.00011 0.30431 D49 -0.25642 -0.00000 -0.00000 -0.00002 -0.00002 -0.25644 D50 2.89964 -0.00000 0.00004 -0.00005 -0.00001 2.89963 D51 2.32316 -0.00000 -0.00009 -0.00003 -0.00012 2.32305 D52 -0.80396 -0.00000 -0.00005 -0.00006 -0.00011 -0.80407 D53 0.02873 0.00000 0.00011 0.00005 0.00017 0.02890 D54 3.04109 0.00000 0.00016 -0.00002 0.00014 3.04123 D55 -2.52257 0.00000 0.00002 0.00004 0.00006 -2.52251 D56 0.48979 0.00000 0.00006 -0.00003 0.00003 0.48982 D57 1.18913 0.00000 0.00010 0.00005 0.00015 1.18928 D58 -2.08170 0.00000 0.00015 -0.00002 0.00012 -2.08157 D59 -0.21558 0.00000 0.00003 0.00006 0.00008 -0.21549 D60 -2.56718 0.00000 0.00001 0.00005 0.00006 -2.56712 D61 2.31326 0.00000 -0.00006 0.00004 -0.00001 2.31325 D62 -0.03834 0.00000 -0.00007 0.00004 -0.00003 -0.03837 D63 3.13301 0.00000 0.00001 -0.00002 -0.00001 3.13300 D64 -0.20413 0.00000 0.00003 -0.00001 0.00002 -0.20411 D65 -0.02319 0.00000 -0.00003 0.00002 -0.00001 -0.02320 D66 2.92285 0.00000 -0.00001 0.00003 0.00001 2.92286 D67 -2.84966 0.00000 -0.00006 0.00009 0.00002 -2.84964 D68 0.46746 0.00000 -0.00012 0.00008 -0.00004 0.46742 D69 0.48356 0.00000 -0.00009 0.00008 -0.00001 0.48355 D70 -2.48250 0.00000 -0.00015 0.00008 -0.00007 -2.48257 D71 -0.25642 -0.00000 0.00015 -0.00014 0.00001 -0.25641 D72 2.69731 -0.00000 0.00020 -0.00013 0.00007 2.69738 D73 2.76807 0.00000 -0.00009 0.00004 -0.00005 2.76802 D74 -0.23982 0.00000 -0.00014 0.00011 -0.00003 -0.23985 D75 -0.08998 0.00000 -0.00038 0.00000 -0.00038 -0.09036 D76 3.02438 0.00000 -0.00040 0.00008 -0.00033 3.02406 D77 1.24929 -0.00000 -0.00037 -0.00003 -0.00040 1.24889 D78 -1.91954 -0.00000 -0.00040 0.00005 -0.00035 -1.91989 D79 -2.68663 -0.00000 -0.00033 -0.00004 -0.00036 -2.68700 D80 0.42773 -0.00000 -0.00036 0.00004 -0.00031 0.42742 D81 0.00542 -0.00000 0.00006 -0.00013 -0.00008 0.00534 D82 -3.13587 0.00000 0.00009 -0.00008 0.00001 -3.13585 D83 3.14073 -0.00000 -0.00009 -0.00004 -0.00013 3.14060 D84 -0.00055 -0.00000 -0.00006 0.00002 -0.00004 -0.00059 D85 -3.13584 -0.00000 -0.00083 -0.00010 -0.00093 -3.13677 D86 0.00577 -0.00000 -0.00084 -0.00010 -0.00094 0.00483 D87 0.00543 -0.00000 -0.00087 -0.00015 -0.00102 0.00441 D88 -3.13614 -0.00000 -0.00087 -0.00016 -0.00103 -3.13718 D89 -3.14110 -0.00000 -0.00006 -0.00001 -0.00007 -3.14117 D90 0.00105 -0.00000 -0.00011 -0.00001 -0.00013 0.00092 D91 0.00047 -0.00000 -0.00005 -0.00000 -0.00005 0.00042 D92 -3.14056 -0.00000 -0.00011 -0.00001 -0.00012 -3.14068 D93 3.14143 0.00000 0.00005 0.00000 0.00005 3.14148 D94 -0.00021 0.00000 0.00004 0.00001 0.00005 -0.00017 D95 -0.00015 0.00000 0.00004 0.00000 0.00004 -0.00010 D96 3.14140 0.00000 0.00003 0.00000 0.00004 3.14143 D97 -0.00042 0.00000 0.00003 0.00000 0.00003 -0.00039 D98 3.14150 -0.00000 -0.00000 0.00000 -0.00000 3.14150 D99 3.14063 0.00000 0.00008 0.00001 0.00009 3.14071 D100 -0.00064 0.00000 0.00005 0.00001 0.00006 -0.00059 D101 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14130 0.00000 0.00004 0.00000 0.00004 3.14134 D104 -0.00000 0.00000 0.00003 0.00000 0.00003 0.00003 D105 0.00029 -0.00000 -0.00002 -0.00000 -0.00002 0.00027 D106 -3.14150 -0.00000 -0.00001 -0.00000 -0.00002 -3.14152 D107 -3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D108 -0.00020 0.00000 -0.00001 0.00000 -0.00001 -0.00020 D109 -0.00023 0.00000 -0.00001 0.00000 -0.00000 -0.00024 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14156 -0.00000 -0.00001 -0.00000 -0.00001 3.14155 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004129 0.000006 NO RMS Displacement 0.000735 0.000004 NO Predicted change in Energy=-1.177715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732859 5.275787 7.319208 2 9 0 -1.123017 7.881381 3.771779 3 9 0 3.836929 9.718305 3.964406 4 8 0 3.137994 5.677034 4.877186 5 1 0 3.374863 5.429503 3.957361 6 7 0 5.316590 7.407125 0.969269 7 7 0 4.493396 6.001822 2.518213 8 7 0 4.996529 7.112145 3.109839 9 7 0 2.017499 7.546962 8.472048 10 7 0 -0.450423 9.374793 15.436665 11 6 0 4.705705 6.228923 1.236327 12 6 0 5.477471 7.935988 2.169391 13 6 0 4.934366 7.258083 4.554809 14 6 0 3.530646 6.986333 5.059477 15 6 0 2.381681 8.044858 4.921305 16 6 0 1.045225 7.521638 4.567277 17 6 0 0.092383 8.349906 4.105613 18 6 0 0.286085 9.780179 4.193305 19 6 0 1.561860 10.219001 4.183102 20 6 0 2.591574 9.396134 4.385752 21 6 0 3.040604 7.614150 6.291772 22 6 0 2.290970 6.927241 7.363517 23 6 0 1.089847 5.481804 8.895654 24 6 0 1.333427 6.743254 9.357506 25 6 0 0.942635 7.293253 10.668684 26 6 0 0.251744 6.520340 11.608756 27 6 0 -0.108682 7.050258 12.834636 28 6 0 0.220019 8.374321 13.142351 29 6 0 0.910139 9.156650 12.212506 30 6 0 1.265415 8.615979 10.988723 31 6 0 -0.151005 8.927933 14.411709 32 1 0 4.409837 5.520549 0.475837 33 1 0 5.925159 8.891369 2.399567 34 1 0 0.837283 6.468326 4.696062 35 1 0 -0.576699 10.401125 4.428336 36 1 0 3.648496 8.418625 6.691746 37 1 0 0.579521 4.667255 9.387054 38 1 0 -0.010381 5.492401 11.387565 39 1 0 -0.643655 6.443385 13.555713 40 1 0 1.164803 10.182742 12.451299 41 1 0 1.799948 9.215607 10.263083 42 1 0 5.280318 8.254056 4.811399 43 1 0 5.595038 6.519472 5.015195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246847 0.000000 3 F 5.951283 5.292679 0.000000 4 O 2.845853 4.923138 4.201612 0.000000 5 H 3.744573 5.126117 4.313626 0.981559 0.000000 6 N 7.596543 7.039000 4.062240 4.797010 4.075535 7 N 5.585450 6.053781 4.041617 2.739955 1.910447 8 N 5.634052 6.203122 2.977755 2.938913 2.485835 9 N 2.562869 5.662791 5.323898 4.204185 5.168024 10 N 9.352095 11.779314 12.252025 11.749586 12.726844 11 C 6.837232 6.567582 4.513643 4.002269 3.132769 12 C 6.900682 6.792427 3.014981 4.231805 3.728305 13 C 4.671301 6.139505 2.757831 2.414662 2.476429 14 C 3.356247 4.910790 2.959166 1.379010 1.913805 15 C 3.720035 3.692024 2.415332 2.486070 2.959000 16 C 3.617985 2.337414 3.603111 2.806829 3.190022 17 C 4.740102 1.344677 3.989246 4.124963 4.396068 18 C 5.670447 2.401809 3.558752 5.043498 5.340843 19 C 5.856601 3.583604 2.339757 4.857511 5.126132 20 C 5.130285 4.058278 1.353601 3.791014 4.065861 21 C 2.869454 4.874169 3.237010 2.400616 3.214637 22 C 1.743776 5.046412 4.661971 2.909005 3.875557 23 C 1.714960 6.075264 7.057734 4.514544 5.441579 24 C 2.543160 6.207238 6.648607 4.946368 5.920724 25 C 3.989186 7.223580 7.694489 6.401032 7.377747 26 C 4.705617 8.072212 9.028655 7.372628 8.335925 27 C 6.079471 9.157239 10.068133 8.703314 9.673053 28 C 6.767465 9.479154 9.956053 9.170762 10.148351 29 C 6.299392 8.775302 8.769989 8.418907 9.386902 30 C 4.984047 7.637312 7.561008 7.035256 8.002716 31 C 8.196992 10.735371 11.210461 10.596838 11.574289 32 H 7.352405 6.859244 5.488123 4.584097 3.633245 33 H 7.406125 7.251194 2.737380 4.923294 4.573318 34 H 3.017466 2.587238 4.482807 2.439717 2.839744 35 H 6.321416 2.660571 4.490165 6.026396 6.368178 36 H 3.733739 5.619802 3.027055 3.327095 4.060368 37 H 2.444685 6.690334 8.094994 5.282457 6.154391 38 H 4.431403 8.058870 9.368210 7.234045 8.165279 39 H 6.775329 9.900656 11.081240 9.497631 10.454894 40 H 7.123149 9.266308 8.909731 9.031172 9.981214 41 H 4.918647 7.242991 6.638925 6.581774 7.521774 42 H 5.267225 6.497876 2.223689 3.351853 3.512583 43 H 4.666011 6.966573 3.798373 2.601118 2.690023 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184375 1.354984 0.000000 9 N 8.197271 6.630661 6.149550 0.000000 10 N 15.698271 14.237439 13.665266 7.611669 0.000000 11 C 1.353758 1.319046 2.091580 7.830667 15.431519 12 C 1.321314 2.197971 1.339576 7.200433 14.602420 13 C 3.608934 2.433181 1.453650 4.892476 12.324415 14 C 4.482908 2.890358 2.442484 3.774858 11.368363 15 C 4.963767 3.795811 3.314934 3.603929 10.970977 16 C 5.585995 4.289334 4.231384 4.024076 11.127207 17 C 6.165860 5.234716 5.155024 4.839064 11.390249 18 C 6.428979 5.897743 5.520922 5.127640 11.274748 19 C 5.686244 5.399107 4.754093 5.073702 11.463187 20 C 4.801482 4.315783 3.553642 4.521815 11.461976 21 C 5.792410 4.353154 3.768600 2.409328 9.945663 22 C 7.090210 5.402226 5.044602 1.299108 8.870258 23 C 9.186936 7.247504 7.169088 2.303228 7.766120 24 C 9.309610 7.570406 7.251740 1.377657 6.860270 25 C 10.640634 8.983644 8.579218 2.458640 5.385821 26 C 11.816841 10.044821 9.751656 3.743098 4.826368 27 C 13.051739 11.344908 10.983565 4.878477 3.505824 28 C 13.232325 11.694563 11.182997 5.072197 2.591200 29 C 12.201969 10.806109 10.185143 4.219997 3.506268 30 C 10.874871 9.434151 8.846442 2.835856 4.827431 31 C 14.591321 13.099154 12.550954 6.472176 1.157528 32 H 2.150546 2.099978 3.132946 8.588889 16.195793 33 H 2.149206 3.226996 2.128961 7.345220 14.520595 34 H 5.902078 4.281099 4.497770 4.100541 11.201174 35 H 7.460565 6.979133 6.604294 5.588176 11.056791 36 H 6.045860 4.896240 4.044025 2.566987 9.705102 37 H 10.040210 8.017510 8.055487 3.346301 7.734306 38 H 11.856800 9.960368 9.808847 4.102897 5.626883 39 H 13.959652 12.182391 11.890130 5.843224 3.488334 40 H 12.521118 11.279442 10.553367 4.848594 3.489147 41 H 10.100117 8.807161 8.112434 2.457542 5.644065 42 H 3.934536 3.309155 2.068768 4.954424 12.124097 43 H 4.151503 2.777858 2.083232 5.079798 12.381740 11 12 13 14 15 11 C 0.000000 12 C 2.092917 0.000000 13 C 3.481922 2.538648 0.000000 14 C 4.070739 3.611727 1.516235 0.000000 15 C 4.719933 4.143525 2.696207 1.568339 0.000000 16 C 5.115218 5.056318 3.898081 2.589620 1.478246 17 C 5.832162 5.737549 4.983840 3.819797 2.449346 18 C 6.394386 5.869221 5.300770 4.368410 2.816531 19 C 5.872646 4.959758 4.503221 3.885138 2.438022 20 C 4.941625 3.920802 3.176243 2.672622 1.468612 21 C 5.499904 4.799576 2.594255 1.467258 1.580465 22 C 6.622768 6.176593 3.871155 2.617038 2.687321 23 C 8.502818 8.397433 6.064522 4.789296 4.902400 24 C 8.808538 8.382405 6.024758 4.833209 4.740558 25 C 10.210918 9.654834 7.301686 6.185079 5.972280 26 C 11.292032 10.881814 8.498787 7.339032 7.182115 27 C 12.584662 12.072162 9.696962 8.584981 8.355355 28 C 12.902617 12.175335 9.859865 8.844185 8.506875 29 C 11.977246 11.100212 8.856596 7.921058 7.520847 30 C 10.613334 9.797164 7.529963 6.553089 6.195627 31 C 14.299055 13.510664 11.216411 10.236630 9.862154 32 H 1.080591 3.137246 4.464546 4.891959 5.499794 33 H 3.151001 1.079888 2.879993 4.054377 4.430799 34 H 5.195360 5.483561 4.174896 2.766696 2.218412 35 H 7.449831 6.916120 6.345593 5.378609 3.814057 36 H 5.972779 4.902019 2.750785 2.174776 2.208843 37 H 9.268148 9.314998 7.001976 5.728454 5.882083 38 H 11.217468 11.002835 8.617118 7.403743 7.351838 39 H 13.432383 13.013238 10.620467 9.481856 9.288184 40 H 12.407509 11.373858 9.225930 8.393645 7.921626 41 H 9.942134 8.981617 6.800064 5.919670 5.499424 42 H 4.148793 2.668378 1.085119 2.174860 2.908253 43 H 3.892965 3.181028 1.092698 2.116987 3.558269 16 17 18 19 20 16 C 0.000000 17 C 1.344273 0.000000 18 C 2.411878 1.445991 0.000000 19 C 2.773134 2.378842 1.349174 0.000000 20 C 2.436777 2.723789 2.345166 1.333599 0.000000 21 C 2.638936 3.743346 4.084436 3.663117 2.647642 22 C 3.118356 4.179916 4.712649 4.634902 3.879804 23 C 4.785160 5.671458 6.421382 6.698655 6.157628 24 C 4.861608 5.630622 6.081843 6.237584 5.773997 25 C 6.106541 6.701742 6.967524 7.141863 6.827616 26 C 7.156440 7.724627 8.100410 8.398620 8.118915 27 C 8.360797 8.827534 9.070883 9.363796 9.174866 28 C 8.656785 9.037672 9.059041 9.245080 9.129424 29 C 7.819274 8.187874 8.067578 8.125556 8.008911 30 C 6.517748 6.987418 6.963631 6.998145 6.779865 31 C 10.016060 10.325162 10.263194 10.451084 10.404843 32 H 5.662584 6.310384 6.997810 6.627990 5.797731 33 H 5.512611 6.101234 5.983864 4.897140 3.913120 34 H 1.081338 2.108044 3.394843 3.854310 3.427228 35 H 3.307777 2.181587 1.088674 2.160265 3.324120 36 H 3.477784 4.397585 4.404753 3.726755 2.718496 37 H 5.620910 6.457000 7.294048 7.672548 7.171031 38 H 7.193639 7.823217 8.380353 8.758823 8.428208 39 H 9.209067 9.668555 9.982649 10.342408 10.162362 40 H 8.321873 8.611611 8.314365 8.277804 8.228455 41 H 5.990104 6.448229 6.281141 6.166818 5.933151 42 H 4.304886 5.236601 5.258654 4.252375 2.952094 43 H 4.680360 5.870012 6.284321 5.535830 4.206207 21 22 23 24 25 21 C 0.000000 22 C 1.477306 0.000000 23 C 3.890058 2.424753 0.000000 24 C 3.615472 2.219624 1.365245 0.000000 25 C 4.864340 3.588328 2.539026 1.474586 0.000000 26 C 6.102825 4.727162 3.023557 2.507559 1.399449 27 C 7.283203 5.975501 4.405917 3.776820 2.419848 28 C 7.447415 6.306964 5.211304 4.269087 2.794622 29 C 6.478679 5.512682 4.953615 3.762271 2.420061 30 C 5.120186 4.128646 3.772905 2.484470 1.398648 31 C 8.823025 7.722889 6.621358 5.702747 4.228293 32 H 6.331119 7.342242 9.050809 9.478573 10.911374 33 H 5.010110 6.458012 8.786610 8.608793 9.785592 34 H 2.951920 3.072316 4.321294 4.695828 6.030242 35 H 4.931988 5.376493 6.850841 6.428478 7.135068 36 H 1.084754 2.125648 4.475356 3.908029 4.940059 37 H 4.931723 3.483001 1.079536 2.208850 2.944536 38 H 6.306936 4.852623 2.724011 2.737078 2.160578 39 H 8.228565 6.869456 5.064170 4.650131 3.401988 40 H 6.932248 6.144271 5.894663 4.629262 3.402385 41 H 4.458161 3.726286 4.039232 2.673994 2.143582 42 H 2.759946 4.148487 6.475073 6.207057 7.351627 43 H 3.058284 4.074035 6.035848 6.088273 7.362440 26 27 28 29 30 26 C 0.000000 27 C 1.383295 0.000000 28 C 2.406276 1.398526 0.000000 29 C 2.783546 2.421142 1.397467 0.000000 30 C 2.409080 2.783347 2.406109 1.384266 0.000000 31 C 3.716888 2.452470 1.433672 2.452515 3.717579 32 H 11.926072 13.247526 13.643282 12.775701 11.401309 33 H 11.073327 12.193753 12.174702 11.023365 9.775616 34 H 6.937644 8.214006 8.680647 7.983066 6.662829 35 H 8.203977 9.061636 8.982024 8.022015 7.044063 36 H 6.270438 7.329660 7.305252 6.206615 4.917523 37 H 2.911584 4.247135 5.289030 5.314806 4.316041 38 H 1.083649 2.128520 3.381985 3.867119 3.397568 39 H 2.144365 1.083717 2.155299 3.402982 3.867059 40 H 3.867395 3.403111 2.154195 1.083854 2.145693 41 H 3.387069 3.865811 3.390298 2.143709 1.082513 42 H 8.631128 9.739753 9.748120 8.642310 7.376297 43 H 8.486803 9.693184 9.918767 8.983556 7.669681 31 32 33 34 35 31 C 0.000000 32 H 15.053906 0.000000 33 H 13.461525 4.166457 0.000000 34 H 10.070759 5.609966 6.085352 0.000000 35 H 10.100458 8.019215 6.976347 4.187832 0.000000 36 H 8.619364 6.900436 4.881545 3.960978 5.187062 37 H 6.628288 9.737003 9.759301 5.031472 7.668312 38 H 4.579093 11.773060 11.294589 6.815217 8.535055 39 H 2.673651 14.052493 13.175793 8.982606 9.948729 40 H 2.673781 13.254357 11.196694 8.605107 8.212702 41 H 4.593482 10.782169 8.885797 6.282198 6.410786 42 H 11.050762 5.198740 2.576611 4.789853 6.249903 43 H 11.274403 4.796699 3.546320 4.768720 7.314504 36 37 38 39 40 36 H 0.000000 37 H 5.545816 0.000000 38 H 6.633317 2.242966 0.000000 39 H 8.332957 4.693454 2.450769 0.000000 40 H 6.515619 6.336620 4.950948 4.298027 0.000000 41 H 4.099605 4.790029 4.289991 4.949527 2.475287 42 H 2.495121 7.476580 8.880552 10.716109 8.889621 43 H 3.194782 6.906466 8.548842 10.576744 9.399051 41 42 43 41 H 0.000000 42 H 6.538992 0.000000 43 H 7.015139 1.774644 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202670 0.0637732 0.0616384 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4550967959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000269 -0.000317 0.000195 Rot= 1.000000 0.000006 -0.000007 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3423 1147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2329 1818. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959269 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000844 -0.000010946 0.000006312 2 9 -0.000004277 -0.000004428 -0.000001457 3 9 -0.000002800 -0.000001672 0.000003591 4 8 0.000003423 -0.000015672 -0.000017800 5 1 -0.000006558 0.000003193 0.000011076 6 7 0.000002909 0.000011156 -0.000023966 7 7 0.000005391 0.000007206 -0.000000875 8 7 -0.000010338 0.000005233 -0.000014732 9 7 -0.000001621 0.000000557 0.000003403 10 7 -0.000002543 0.000004677 0.000009410 11 6 -0.000004294 -0.000013700 0.000017921 12 6 0.000007113 -0.000013376 0.000023712 13 6 -0.000003946 -0.000003752 0.000001160 14 6 0.000000936 0.000024333 0.000003443 15 6 0.000004335 -0.000017373 -0.000004049 16 6 -0.000002122 0.000015332 0.000000350 17 6 0.000006553 -0.000001744 -0.000002122 18 6 0.000001649 0.000004084 0.000003803 19 6 0.000003304 -0.000001222 -0.000005767 20 6 0.000004521 0.000007394 -0.000001136 21 6 -0.000000067 -0.000004059 0.000009731 22 6 -0.000002261 0.000003175 -0.000005063 23 6 -0.000000929 0.000008484 -0.000008109 24 6 0.000000805 -0.000000715 0.000004053 25 6 0.000002308 0.000005261 0.000000401 26 6 0.000000919 -0.000000141 -0.000011091 27 6 -0.000003379 0.000007406 0.000011755 28 6 -0.000001552 -0.000005612 -0.000001182 29 6 -0.000000574 0.000009230 0.000007383 30 6 -0.000000834 -0.000016656 -0.000004920 31 6 0.000000429 -0.000007179 -0.000010794 32 1 0.000000642 0.000001921 -0.000001721 33 1 -0.000000569 0.000000426 0.000002814 34 1 -0.000000274 -0.000001442 -0.000002332 35 1 0.000004480 0.000002099 0.000003106 36 1 -0.000000589 0.000002197 -0.000001116 37 1 -0.000000764 -0.000001139 -0.000002671 38 1 -0.000003044 0.000001004 -0.000000297 39 1 -0.000000621 0.000000342 -0.000002188 40 1 -0.000000399 -0.000003584 -0.000000365 41 1 0.000000641 0.000001021 -0.000000604 42 1 -0.000000772 -0.000000104 0.000001445 43 1 0.000003926 -0.000001217 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024333 RMS 0.000007056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013481 RMS 0.000003399 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.55D-08 DEPred=-1.18D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.25D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00108 0.00209 0.00551 0.01030 0.01105 Eigenvalues --- 0.01457 0.01477 0.01558 0.01722 0.01804 Eigenvalues --- 0.01852 0.01875 0.01961 0.02092 0.02118 Eigenvalues --- 0.02124 0.02170 0.02176 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02329 0.02393 Eigenvalues --- 0.02443 0.02471 0.02511 0.02535 0.02602 Eigenvalues --- 0.02716 0.03015 0.03567 0.03737 0.04681 Eigenvalues --- 0.05033 0.05498 0.05769 0.06295 0.06518 Eigenvalues --- 0.08571 0.08827 0.09325 0.11073 0.12681 Eigenvalues --- 0.13263 0.15839 0.15878 0.15956 0.15993 Eigenvalues --- 0.16000 0.16000 0.16007 0.16077 0.16332 Eigenvalues --- 0.16654 0.17826 0.18039 0.20393 0.21171 Eigenvalues --- 0.22039 0.22716 0.22934 0.22988 0.23457 Eigenvalues --- 0.23932 0.24125 0.24331 0.24764 0.24996 Eigenvalues --- 0.25020 0.25380 0.25903 0.26039 0.27918 Eigenvalues --- 0.29515 0.30163 0.31481 0.31593 0.33219 Eigenvalues --- 0.33269 0.33510 0.34609 0.35014 0.35078 Eigenvalues --- 0.35244 0.35294 0.35364 0.35431 0.35475 Eigenvalues --- 0.35494 0.35550 0.35685 0.35810 0.35948 Eigenvalues --- 0.36019 0.36143 0.36310 0.40371 0.42188 Eigenvalues --- 0.42749 0.43232 0.45523 0.46021 0.46680 Eigenvalues --- 0.46990 0.47845 0.48219 0.49331 0.49893 Eigenvalues --- 0.50382 0.51447 0.52389 0.52783 0.54492 Eigenvalues --- 0.55956 0.56296 0.58323 0.60391 0.64651 Eigenvalues --- 0.65640 0.69417 1.43685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.38684095D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40815 -1.40815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110949 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29526 0.00001 0.00001 -0.00000 0.00001 3.29527 R2 3.24080 -0.00000 -0.00001 -0.00000 -0.00001 3.24080 R3 2.54107 0.00001 -0.00004 0.00002 -0.00002 2.54105 R4 2.55793 -0.00001 0.00005 -0.00002 0.00003 2.55796 R5 1.85488 -0.00001 -0.00000 -0.00001 -0.00001 1.85487 R6 2.60595 0.00001 -0.00001 0.00001 -0.00000 2.60595 R7 2.55823 0.00001 0.00001 0.00001 0.00001 2.55824 R8 2.49692 0.00001 -0.00003 0.00002 -0.00001 2.49691 R9 2.56055 -0.00001 0.00002 -0.00001 0.00001 2.56055 R10 2.49264 -0.00001 -0.00001 -0.00000 -0.00001 2.49263 R11 2.53143 -0.00001 0.00003 -0.00002 0.00001 2.53144 R12 2.74700 -0.00000 -0.00002 0.00001 -0.00001 2.74699 R13 2.45496 0.00000 0.00000 0.00000 0.00001 2.45496 R14 2.60339 -0.00000 0.00001 -0.00000 0.00001 2.60340 R15 2.18741 0.00001 0.00005 -0.00001 0.00003 2.18745 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86527 -0.00001 0.00003 -0.00001 0.00003 2.86529 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00001 2.05057 R20 2.06490 0.00000 -0.00002 0.00001 -0.00001 2.06489 R21 2.96373 -0.00001 -0.00005 0.00002 -0.00003 2.96370 R22 2.77272 0.00000 -0.00001 0.00000 -0.00001 2.77270 R23 2.79348 -0.00000 -0.00000 -0.00001 -0.00001 2.79347 R24 2.77527 0.00000 -0.00005 0.00002 -0.00003 2.77524 R25 2.98665 0.00000 0.00008 -0.00001 0.00007 2.98672 R26 2.54031 -0.00001 0.00001 -0.00000 0.00000 2.54031 R27 2.04343 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73253 0.00000 0.00002 -0.00001 0.00001 2.73254 R29 2.54957 0.00000 0.00001 0.00001 0.00002 2.54959 R30 2.05730 -0.00000 0.00000 -0.00000 0.00000 2.05730 R31 2.52014 -0.00000 0.00001 0.00000 0.00001 2.52015 R32 2.79170 -0.00000 -0.00001 0.00000 -0.00001 2.79169 R33 2.04989 0.00000 -0.00001 0.00000 -0.00001 2.04988 R34 2.57994 -0.00000 0.00000 -0.00000 0.00000 2.57994 R35 2.04003 -0.00000 -0.00001 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64458 -0.00000 0.00001 -0.00000 0.00000 2.64458 R38 2.64306 -0.00001 0.00003 -0.00002 0.00001 2.64307 R39 2.61405 0.00001 -0.00001 0.00001 -0.00000 2.61405 R40 2.04780 -0.00000 -0.00001 0.00000 -0.00001 2.04779 R41 2.64283 -0.00001 0.00001 -0.00001 0.00000 2.64284 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00001 -0.00000 0.00001 2.64083 R44 2.70925 -0.00000 -0.00001 0.00000 -0.00001 2.70924 R45 2.61588 0.00001 -0.00002 0.00001 -0.00001 2.61588 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04565 0.00000 -0.00001 0.00000 -0.00000 2.04565 A1 1.55367 -0.00000 0.00001 0.00000 0.00001 1.55368 A2 1.86983 0.00000 -0.00000 -0.00000 -0.00000 1.86983 A3 1.79683 -0.00001 0.00003 -0.00003 0.00000 1.79684 A4 1.79618 0.00000 0.00001 -0.00001 0.00000 1.79618 A5 1.90788 0.00000 -0.00001 0.00001 -0.00000 1.90787 A6 2.09487 -0.00000 -0.00003 0.00001 -0.00002 2.09485 A7 2.28031 -0.00000 0.00004 -0.00002 0.00003 2.28034 A8 1.95484 0.00000 -0.00001 0.00001 -0.00000 1.95484 A9 1.99785 0.00000 -0.00002 0.00002 -0.00000 1.99785 A10 2.15946 -0.00000 0.00004 -0.00002 0.00001 2.15947 A11 2.12587 0.00000 -0.00002 0.00001 -0.00001 2.12586 A12 1.92600 0.00000 -0.00001 0.00001 0.00000 1.92600 A13 2.21203 0.00000 0.00005 -0.00002 0.00003 2.21206 A14 2.14515 -0.00000 -0.00003 0.00000 -0.00003 2.14512 A15 1.93099 -0.00000 -0.00003 0.00003 0.00000 1.93099 A16 1.88974 0.00000 0.00002 -0.00001 0.00001 1.88975 A17 1.90191 -0.00000 0.00002 -0.00002 -0.00000 1.90191 A18 1.96162 -0.00000 0.00001 -0.00001 0.00000 1.96162 A19 1.87378 0.00000 -0.00003 0.00002 -0.00002 1.87377 A20 1.90501 -0.00000 0.00002 -0.00001 0.00000 1.90501 A21 1.97118 -0.00000 0.00001 -0.00000 0.00001 1.97119 A22 2.00487 0.00000 0.00002 -0.00002 -0.00001 2.00486 A23 2.00664 0.00000 -0.00000 -0.00000 -0.00000 2.00664 A24 2.12698 -0.00000 -0.00005 0.00003 -0.00002 2.12696 A25 2.10837 -0.00000 -0.00001 0.00001 -0.00000 2.10837 A26 2.03146 0.00000 0.00005 -0.00002 0.00003 2.03148 A27 2.15129 -0.00000 0.00003 0.00001 0.00004 2.15133 A28 1.94716 -0.00000 -0.00000 -0.00000 -0.00000 1.94716 A29 2.08075 0.00000 -0.00002 0.00002 0.00000 2.08076 A30 2.10293 -0.00000 -0.00005 -0.00000 -0.00006 2.10287 A31 2.10017 0.00000 -0.00001 0.00001 -0.00000 2.10017 A32 2.08301 -0.00000 -0.00001 0.00000 -0.00000 2.08300 A33 2.09992 -0.00000 0.00001 -0.00001 0.00000 2.09992 A34 2.10743 -0.00000 0.00004 -0.00002 0.00002 2.10745 A35 2.07234 0.00001 -0.00002 0.00002 -0.00000 2.07233 A36 2.08710 -0.00000 -0.00001 0.00000 -0.00001 2.08709 A37 2.03524 0.00000 0.00003 0.00000 0.00003 2.03528 A38 2.06133 0.00000 -0.00006 0.00002 -0.00004 2.06129 A39 2.17185 -0.00000 0.00004 -0.00003 0.00002 2.17187 A40 2.12738 -0.00000 -0.00006 -0.00001 -0.00006 2.12732 A41 2.05330 -0.00000 -0.00003 0.00001 -0.00001 2.05328 A42 2.11323 0.00000 -0.00002 -0.00001 -0.00003 2.11321 A43 2.10923 -0.00000 0.00004 0.00000 0.00004 2.10927 A44 2.18930 0.00001 -0.00002 0.00001 -0.00000 2.18930 A45 2.02622 -0.00000 0.00004 -0.00001 0.00003 2.02624 A46 2.14627 0.00000 0.00004 0.00001 0.00004 2.14631 A47 1.92972 -0.00000 0.00003 -0.00003 0.00000 1.92972 A48 1.94089 -0.00000 -0.00003 0.00001 -0.00003 1.94086 A49 1.98896 -0.00000 -0.00000 -0.00001 -0.00001 1.98896 A50 2.19485 0.00001 0.00000 0.00001 0.00001 2.19486 A51 2.09908 -0.00000 0.00000 -0.00001 -0.00000 2.09908 A52 1.93379 0.00001 -0.00001 0.00000 -0.00000 1.93378 A53 2.10022 -0.00001 0.00003 -0.00002 0.00001 2.10023 A54 2.24917 -0.00000 -0.00002 0.00001 -0.00001 2.24915 A55 1.99347 -0.00000 0.00001 -0.00001 0.00001 1.99347 A56 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07774 A57 2.21199 0.00000 -0.00001 0.00001 -0.00001 2.21198 A58 2.12016 0.00000 -0.00001 0.00000 -0.00000 2.12015 A59 2.08868 -0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00001 -0.00000 0.00001 2.07436 A61 2.10873 0.00000 -0.00001 0.00000 -0.00000 2.10872 A62 2.10158 0.00000 0.00001 -0.00000 0.00001 2.10159 A63 2.07288 -0.00000 0.00000 -0.00000 -0.00000 2.07288 A64 2.09029 -0.00000 -0.00001 0.00000 -0.00001 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 0.00000 2.09874 A66 2.09416 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09402 -0.00000 0.00002 -0.00001 0.00001 2.09404 A68 2.09390 -0.00000 -0.00002 0.00001 -0.00001 2.09389 A69 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A70 2.09016 -0.00000 -0.00001 -0.00000 -0.00001 2.09015 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09930 0.00000 0.00001 -0.00000 0.00001 2.09930 A73 2.10882 0.00000 -0.00000 0.00001 0.00000 2.10883 A74 2.07650 -0.00000 -0.00001 0.00000 -0.00001 2.07650 A75 2.09786 -0.00000 0.00002 -0.00001 0.00001 2.09786 A76 3.14154 0.00000 0.00006 -0.00000 0.00005 3.14159 A77 3.14180 0.00000 -0.00004 0.00008 0.00004 3.14184 D1 0.00908 0.00000 -0.00009 0.00029 0.00020 0.00928 D2 3.12499 0.00000 -0.00002 0.00017 0.00015 3.12514 D3 -0.00777 -0.00000 0.00011 -0.00030 -0.00019 -0.00796 D4 3.13953 -0.00000 0.00018 -0.00009 0.00008 3.13961 D5 -0.81288 -0.00000 0.00015 -0.00006 0.00009 -0.81279 D6 1.73361 -0.00000 0.00010 -0.00004 0.00006 1.73367 D7 2.95453 0.00000 0.00016 -0.00006 0.00010 2.95462 D8 -0.00823 0.00000 -0.00002 0.00004 0.00002 -0.00821 D9 3.13399 0.00000 -0.00002 0.00005 0.00003 3.13402 D10 0.00776 -0.00000 0.00007 -0.00014 -0.00008 0.00768 D11 -3.13199 0.00000 -0.00003 0.00002 -0.00001 -3.13200 D12 -0.00004 -0.00000 0.00008 -0.00017 -0.00009 -0.00012 D13 3.12619 0.00000 0.00003 -0.00007 -0.00004 3.12615 D14 0.00523 -0.00000 -0.00004 0.00008 0.00004 0.00527 D15 -3.13697 0.00000 -0.00003 0.00006 0.00003 -3.13694 D16 -0.00514 0.00000 -0.00010 0.00020 0.00011 -0.00503 D17 3.13469 -0.00000 0.00000 0.00005 0.00005 3.13474 D18 -3.12920 0.00000 -0.00004 0.00009 0.00005 -3.12915 D19 0.01063 -0.00000 0.00006 -0.00007 -0.00001 0.01063 D20 -0.87127 -0.00000 -0.00012 -0.00007 -0.00019 -0.87146 D21 -3.02810 -0.00000 -0.00013 -0.00007 -0.00020 -3.02830 D22 1.18499 0.00000 -0.00017 -0.00004 -0.00021 1.18478 D23 2.25122 0.00000 -0.00019 0.00006 -0.00013 2.25108 D24 0.09438 0.00000 -0.00019 0.00005 -0.00014 0.09424 D25 -1.97571 0.00000 -0.00024 0.00008 -0.00015 -1.97587 D26 -0.00772 -0.00000 0.00004 -0.00019 -0.00015 -0.00787 D27 -3.12517 -0.00000 -0.00002 -0.00008 -0.00011 -3.12528 D28 0.00152 -0.00000 0.00004 -0.00004 -0.00000 0.00152 D29 -3.14044 0.00000 -0.00007 0.00005 -0.00002 -3.14046 D30 1.15015 -0.00000 -0.00002 0.00002 0.00000 1.15015 D31 -1.34935 0.00000 0.00001 0.00003 0.00003 -1.34932 D32 -2.65788 -0.00000 -0.00002 0.00002 -0.00000 -2.65788 D33 -3.01823 -0.00000 -0.00000 0.00002 0.00002 -3.01821 D34 0.76545 0.00000 0.00002 0.00003 0.00005 0.76550 D35 -0.54307 -0.00000 -0.00001 0.00002 0.00001 -0.54306 D36 -0.92324 -0.00000 -0.00000 0.00001 0.00001 -0.92323 D37 2.86044 0.00000 0.00002 0.00002 0.00004 2.86048 D38 1.55192 -0.00000 -0.00001 0.00001 0.00001 1.55192 D39 -0.03806 0.00000 0.00006 -0.00004 0.00003 -0.03803 D40 -2.56363 0.00000 -0.00008 -0.00001 -0.00009 -2.56372 D41 2.45015 -0.00000 0.00004 -0.00004 -0.00000 2.45015 D42 -0.07543 -0.00000 -0.00011 -0.00001 -0.00012 -0.07555 D43 0.10067 -0.00000 -0.00000 0.00004 0.00003 0.10070 D44 2.67405 0.00000 -0.00004 0.00006 0.00002 2.67406 D45 -2.36193 -0.00000 -0.00000 0.00004 0.00003 -2.36190 D46 0.21144 0.00000 -0.00004 0.00006 0.00002 0.21146 D47 -2.85176 0.00000 -0.00016 0.00005 -0.00011 -2.85187 D48 0.30431 0.00000 -0.00016 0.00003 -0.00013 0.30418 D49 -0.25644 -0.00000 -0.00003 0.00003 0.00001 -0.25643 D50 2.89963 -0.00000 -0.00002 0.00001 -0.00001 2.89962 D51 2.32305 -0.00000 -0.00017 0.00006 -0.00011 2.32294 D52 -0.80407 -0.00000 -0.00016 0.00003 -0.00013 -0.80420 D53 0.02890 -0.00000 0.00023 -0.00015 0.00009 0.02899 D54 3.04123 0.00000 0.00020 -0.00007 0.00013 3.04136 D55 -2.52251 -0.00000 0.00008 -0.00011 -0.00004 -2.52255 D56 0.48982 0.00000 0.00004 -0.00004 0.00000 0.48983 D57 1.18928 -0.00000 0.00021 -0.00015 0.00006 1.18934 D58 -2.08157 0.00000 0.00017 -0.00007 0.00010 -2.08147 D59 -0.21549 0.00000 0.00012 -0.00006 0.00006 -0.21543 D60 -2.56712 0.00000 0.00009 -0.00004 0.00005 -2.56706 D61 2.31325 -0.00000 -0.00002 -0.00003 -0.00005 2.31320 D62 -0.03837 -0.00000 -0.00004 -0.00001 -0.00005 -0.03842 D63 3.13300 0.00000 -0.00001 -0.00001 -0.00002 3.13299 D64 -0.20411 0.00000 0.00003 -0.00002 0.00000 -0.20411 D65 -0.02320 0.00000 -0.00002 0.00002 -0.00000 -0.02320 D66 2.92286 0.00000 0.00002 0.00000 0.00002 2.92289 D67 -2.84964 0.00000 0.00003 -0.00001 0.00002 -2.84961 D68 0.46742 0.00000 -0.00005 0.00002 -0.00004 0.46739 D69 0.48355 0.00000 -0.00001 0.00001 -0.00000 0.48355 D70 -2.48257 0.00000 -0.00010 0.00004 -0.00006 -2.48263 D71 -0.25641 -0.00000 0.00001 -0.00002 -0.00000 -0.25641 D72 2.69738 -0.00000 0.00009 -0.00004 0.00006 2.69743 D73 2.76802 0.00000 -0.00007 0.00011 0.00004 2.76806 D74 -0.23985 0.00000 -0.00004 0.00003 -0.00000 -0.23985 D75 -0.09036 0.00000 -0.00053 0.00018 -0.00035 -0.09071 D76 3.02406 0.00000 -0.00046 0.00005 -0.00040 3.02365 D77 1.24889 0.00000 -0.00057 0.00020 -0.00036 1.24852 D78 -1.91989 -0.00000 -0.00049 0.00008 -0.00042 -1.92030 D79 -2.68700 0.00000 -0.00051 0.00016 -0.00035 -2.68735 D80 0.42742 -0.00000 -0.00044 0.00004 -0.00040 0.42702 D81 0.00534 0.00000 -0.00011 0.00026 0.00015 0.00549 D82 -3.13585 0.00000 0.00002 0.00016 0.00018 -3.13568 D83 3.14060 -0.00000 -0.00019 0.00004 -0.00015 3.14045 D84 -0.00059 -0.00000 -0.00006 -0.00007 -0.00013 -0.00072 D85 -3.13677 -0.00000 -0.00130 -0.00020 -0.00151 -3.13828 D86 0.00483 -0.00000 -0.00132 -0.00019 -0.00151 0.00332 D87 0.00441 -0.00000 -0.00144 -0.00010 -0.00153 0.00288 D88 -3.13718 -0.00000 -0.00145 -0.00008 -0.00153 -3.13871 D89 -3.14117 -0.00000 -0.00009 0.00000 -0.00009 -3.14126 D90 0.00092 -0.00000 -0.00018 -0.00001 -0.00018 0.00074 D91 0.00042 -0.00000 -0.00008 -0.00001 -0.00009 0.00033 D92 -3.14068 -0.00000 -0.00016 -0.00002 -0.00019 -3.14086 D93 3.14148 0.00000 0.00008 -0.00001 0.00007 3.14155 D94 -0.00017 0.00000 0.00007 -0.00001 0.00006 -0.00010 D95 -0.00010 0.00000 0.00006 0.00001 0.00007 -0.00003 D96 3.14143 0.00000 0.00005 0.00001 0.00006 3.14150 D97 -0.00039 0.00000 0.00004 0.00001 0.00005 -0.00034 D98 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14071 0.00000 0.00012 0.00002 0.00014 3.14085 D100 -0.00059 0.00000 0.00008 0.00001 0.00009 -0.00049 D101 0.00004 -0.00000 0.00002 -0.00000 0.00002 0.00006 D102 -3.14127 -0.00000 0.00001 -0.00001 -0.00000 -3.14127 D103 3.14134 0.00000 0.00006 0.00001 0.00007 3.14141 D104 0.00003 0.00000 0.00005 -0.00000 0.00005 0.00007 D105 0.00027 -0.00000 -0.00003 -0.00000 -0.00004 0.00023 D106 -3.14152 -0.00000 -0.00002 -0.00000 -0.00002 -3.14154 D107 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14157 D108 -0.00020 0.00000 -0.00001 0.00001 -0.00000 -0.00021 D109 -0.00024 0.00000 -0.00001 0.00000 -0.00001 -0.00024 D110 3.14141 -0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14155 -0.00000 -0.00002 -0.00000 -0.00002 3.14153 D112 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006356 0.000006 NO RMS Displacement 0.001109 0.000004 NO Predicted change in Energy=-1.193424D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732719 5.275985 7.319179 2 9 0 -1.123165 7.880256 3.771229 3 9 0 3.836274 9.718501 3.964149 4 8 0 3.138334 5.677137 4.877401 5 1 0 3.375442 5.429504 3.957671 6 7 0 5.316735 7.407251 0.969421 7 7 0 4.494102 6.001828 2.518554 8 7 0 4.996676 7.112492 3.110022 9 7 0 2.017400 7.547141 8.472049 10 7 0 -0.449446 9.374538 15.437159 11 6 0 4.706358 6.228816 1.236643 12 6 0 5.477362 7.936363 2.169460 13 6 0 4.934321 7.258633 4.554958 14 6 0 3.530612 6.986568 5.059528 15 6 0 2.381388 8.044745 4.921024 16 6 0 1.045106 7.521137 4.566941 17 6 0 0.092073 8.349111 4.105139 18 6 0 0.285400 9.779445 4.192733 19 6 0 1.561057 10.218640 4.182591 20 6 0 2.590947 9.396022 4.385391 21 6 0 3.040279 7.614434 6.291675 22 6 0 2.290764 6.927469 7.363461 23 6 0 1.089596 5.482025 8.895571 24 6 0 1.333307 6.743425 9.357491 25 6 0 0.942650 7.293355 10.668738 26 6 0 0.250180 6.520982 11.608092 27 6 0 -0.110005 7.050798 12.834087 28 6 0 0.220493 8.374227 13.142612 29 6 0 0.912135 9.156042 12.213462 30 6 0 1.267172 8.615468 10.989570 31 6 0 -0.150282 8.927721 14.412089 32 1 0 4.410834 5.520179 0.476265 33 1 0 5.924633 8.891964 2.399531 34 1 0 0.837448 6.467777 4.695781 35 1 0 -0.577598 10.400158 4.427598 36 1 0 3.647883 8.419147 6.691600 37 1 0 0.579339 4.667456 9.387005 38 1 0 -0.013462 5.493582 11.386213 39 1 0 -0.646211 6.444352 13.554604 40 1 0 1.168167 10.181645 12.452883 41 1 0 1.802876 9.214684 10.264455 42 1 0 5.279976 8.254731 4.811448 43 1 0 5.595131 6.520264 5.015523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246546 0.000000 3 F 5.951229 5.292674 0.000000 4 O 2.845867 4.923182 4.201640 0.000000 5 H 3.744576 5.126247 4.313688 0.981553 0.000000 6 N 7.596506 7.038905 4.062270 4.796982 4.075505 7 N 5.585525 6.054038 4.041800 2.740016 1.910500 8 N 5.634108 6.203153 2.977810 2.938930 2.485831 9 N 2.562870 5.663199 5.323934 4.204153 5.168005 10 N 9.352090 11.780522 12.252170 11.749529 12.726811 11 C 6.837226 6.567703 4.513783 4.002270 3.132767 12 C 6.900694 6.792332 3.014978 4.231797 3.728285 13 C 4.671409 6.139526 2.757846 2.414678 2.476402 14 C 3.356268 4.910807 2.959180 1.379008 1.913796 15 C 3.719939 3.692015 2.415319 2.486049 2.958999 16 C 3.617780 2.337418 3.603108 2.806836 3.190079 17 C 4.739817 1.344665 3.989255 4.124990 4.396176 18 C 5.670145 2.401799 3.558746 5.043504 5.340936 19 C 5.856406 3.583616 2.339759 4.857553 5.126247 20 C 5.130143 4.058247 1.353617 3.791018 4.065913 21 C 2.869463 4.874174 3.236987 2.400605 3.214627 22 C 1.743782 5.046467 4.661950 2.908986 3.875543 23 C 1.714955 6.075089 7.057684 4.514542 5.441573 24 C 2.543152 6.207491 6.648613 4.946342 5.920706 25 C 3.989177 7.224103 7.694537 6.400998 7.377726 26 C 4.705604 8.071562 9.028514 7.372632 8.335918 27 C 6.079457 9.156958 10.068047 8.703304 9.673040 28 C 6.767444 9.480097 9.956161 9.170704 10.148312 29 C 6.299381 8.777321 8.770298 8.418820 9.386856 30 C 4.984040 7.639286 7.561317 7.035173 8.002674 31 C 8.196965 10.736460 11.210594 10.596772 11.574244 32 H 7.352374 6.859439 5.488293 4.584091 3.633241 33 H 7.406104 7.250969 2.737231 4.923252 4.573270 34 H 3.017299 2.587257 4.482795 2.439708 2.839759 35 H 6.321072 2.660521 4.490179 6.026392 6.368262 36 H 3.733788 5.619774 3.027012 3.327097 4.060364 37 H 2.444688 6.690108 8.094940 5.282466 6.154396 38 H 4.431395 8.057024 9.367895 7.234096 8.165293 39 H 6.775316 9.899683 11.081045 9.497645 10.454891 40 H 7.123141 9.269180 8.910214 9.031062 9.981159 41 H 4.918630 7.245992 6.639458 6.581644 7.521708 42 H 5.267322 6.497884 2.223693 3.351861 3.512563 43 H 4.666186 6.966587 3.798379 2.601113 2.689949 6 7 8 9 10 6 N 0.000000 7 N 2.247611 0.000000 8 N 2.184375 1.354987 0.000000 9 N 8.197232 6.630697 6.149499 0.000000 10 N 15.698233 14.237422 13.665117 7.611667 0.000000 11 C 1.353764 1.319042 2.091582 7.830682 15.431544 12 C 1.321308 2.197975 1.339583 7.200379 14.602303 13 C 3.608934 2.433165 1.453646 4.892368 12.324135 14 C 4.482877 2.890428 2.442494 3.774831 11.368311 15 C 4.963651 3.795910 3.314899 3.604147 10.971375 16 C 5.585870 4.289495 4.231372 4.024413 11.127912 17 C 6.165787 5.234964 5.155057 4.839415 11.391199 18 C 6.428949 5.898003 5.520962 5.127918 11.275685 19 C 5.686255 5.399378 4.754160 5.073914 11.463854 20 C 4.801457 4.315975 3.553676 4.521956 11.462374 21 C 5.792372 4.353222 3.768601 2.409323 9.945654 22 C 7.090165 5.402280 5.044595 1.299111 8.870260 23 C 9.186896 7.247565 7.169120 2.303236 7.766124 24 C 9.309569 7.570445 7.251714 1.377661 6.860272 25 C 10.640599 8.983671 8.579162 2.458645 5.385824 26 C 11.816801 10.044903 9.751733 3.743105 4.826388 27 C 13.051700 11.344971 10.983599 4.878482 3.505848 28 C 13.232283 11.694555 11.182878 5.072189 2.591214 29 C 12.201936 10.806054 10.184900 4.219994 3.506261 30 C 10.874840 9.434103 8.846209 2.835856 4.827423 31 C 14.591280 13.099135 12.550815 6.472165 1.157546 32 H 2.150558 2.099967 3.132945 8.588926 16.195887 33 H 2.149215 3.226991 2.128948 7.345099 14.520382 34 H 5.901897 4.281185 4.497718 4.100916 11.201900 35 H 7.460539 6.979391 6.604338 5.588497 11.057972 36 H 6.045852 4.896307 4.044044 2.566879 9.704931 37 H 10.040176 8.017577 8.055532 3.346304 7.734299 38 H 11.856757 9.960513 9.809062 4.102909 5.626906 39 H 13.959611 12.182489 11.890243 5.843230 3.488369 40 H 12.521094 11.279344 10.553020 4.848593 3.489126 41 H 10.100084 8.807050 8.112058 2.457527 5.644056 42 H 3.934558 3.309159 2.068773 4.954300 12.123778 43 H 4.151529 2.777749 2.083223 5.079587 12.381207 11 12 13 14 15 11 C 0.000000 12 C 2.092920 0.000000 13 C 3.481911 2.538664 0.000000 14 C 4.070752 3.611709 1.516248 0.000000 15 C 4.719931 4.143418 2.696190 1.568323 0.000000 16 C 5.115246 5.056207 3.898082 2.589623 1.478239 17 C 5.832285 5.737470 4.983858 3.819808 2.449341 18 C 6.394553 5.869161 5.300770 4.368397 2.816515 19 C 5.872838 4.959731 4.503244 3.885159 2.438042 20 C 4.941738 3.920759 3.176254 2.672621 1.468594 21 C 5.499919 4.799549 2.594258 1.467252 1.580503 22 C 6.622772 6.176563 3.871143 2.617025 2.687380 23 C 8.502814 8.397431 6.064583 4.789304 4.902375 24 C 8.808545 8.382368 6.024704 4.833192 4.740690 25 C 10.210933 9.654781 7.301571 6.185054 5.972501 26 C 11.292025 10.881843 8.498941 7.339052 7.181976 27 C 12.584662 12.072166 9.697030 8.584986 8.355330 28 C 12.902630 12.175240 9.859641 8.844135 8.507205 29 C 11.977284 11.100041 8.856118 7.920973 7.521525 30 C 10.613374 9.797002 7.529490 6.553005 6.196326 31 C 14.299071 13.510557 11.216152 10.236574 9.862521 32 H 1.080590 3.137249 4.464526 4.891972 5.499815 33 H 3.151009 1.079887 2.879992 4.054313 4.430608 34 H 5.195306 5.483416 4.174883 2.766692 2.218403 35 H 7.449999 6.916069 6.345600 5.378598 3.814058 36 H 5.972811 4.902023 2.750809 2.174785 2.208874 37 H 9.268146 9.315007 7.002053 5.728469 5.882044 38 H 11.217444 11.002949 8.617540 7.403810 7.351354 39 H 13.432372 13.013292 10.620688 9.481886 9.287966 40 H 12.407566 11.373621 9.225244 8.393531 7.922572 41 H 9.942184 8.981365 6.799297 5.919530 5.500517 42 H 4.148807 2.668412 1.085116 2.174870 2.908249 43 H 3.892916 3.181082 1.092693 2.116982 3.558246 16 17 18 19 20 16 C 0.000000 17 C 1.344274 0.000000 18 C 2.411875 1.445996 0.000000 19 C 2.773167 2.378876 1.349183 0.000000 20 C 2.436756 2.723772 2.345139 1.333605 0.000000 21 C 2.638963 3.743341 4.084383 3.663090 2.647617 22 C 3.118433 4.179947 4.712617 4.634890 3.879789 23 C 4.785081 5.671285 6.421155 6.698506 6.157528 24 C 4.861817 5.630815 6.081960 6.237674 5.774054 25 C 6.106906 6.702158 6.967873 7.142116 6.827777 26 C 7.156118 7.724076 8.099776 8.398163 8.118648 27 C 8.360694 8.827286 9.070549 9.363549 9.174731 28 C 8.657360 9.038420 9.059756 9.245591 9.129733 29 C 7.820478 8.189538 8.069295 8.126814 8.009663 30 C 6.518976 6.989077 6.965322 6.999393 6.780621 31 C 10.016704 10.326022 10.264038 10.451688 10.405206 32 H 5.662648 6.310569 6.998049 6.628244 5.797880 33 H 5.512405 6.101028 5.983656 4.896955 3.912950 34 H 1.081337 2.108046 3.394843 3.854342 3.427203 35 H 3.307771 2.181567 1.088674 2.160282 3.324116 36 H 3.477793 4.397552 4.404661 3.726680 2.718455 37 H 5.620805 6.456788 7.293784 7.672375 7.170917 38 H 7.192636 7.821714 8.378788 8.757708 8.427544 39 H 9.208589 9.667758 9.981752 10.341756 10.161989 40 H 8.323553 8.613999 8.316918 8.279702 8.229577 41 H 5.991994 6.450832 6.283908 6.168913 5.934419 42 H 4.304889 5.236613 5.258645 4.252383 2.952109 43 H 4.680352 5.870019 6.284304 5.535839 4.206206 21 22 23 24 25 21 C 0.000000 22 C 1.477301 0.000000 23 C 3.890065 2.424763 0.000000 24 C 3.615471 2.219629 1.365245 0.000000 25 C 4.864341 3.588334 2.539021 1.474586 0.000000 26 C 6.102833 4.727167 3.023544 2.507559 1.399450 27 C 7.283209 5.975505 4.405905 3.776817 2.419846 28 C 7.447403 6.306958 5.211288 4.269076 2.794611 29 C 6.478666 5.512682 4.953614 3.762270 2.420063 30 C 5.120176 4.128650 3.772907 2.484472 1.398653 31 C 8.823011 7.722880 6.621336 5.702732 4.228278 32 H 6.331138 7.342249 9.050790 9.478590 10.911414 33 H 5.010026 6.457928 8.786569 8.608699 9.785473 34 H 2.951976 3.072451 4.321287 4.696104 6.030659 35 H 4.931944 5.376462 6.850573 6.428615 7.135488 36 H 1.084751 2.125622 4.475378 3.907976 4.939971 37 H 4.931731 3.483011 1.079533 2.208843 2.944516 38 H 6.306953 4.852631 2.723998 2.737080 2.160580 39 H 8.228574 6.869460 5.064157 4.650129 3.401986 40 H 6.932234 6.144274 5.894664 4.629263 3.402389 41 H 4.458133 3.726279 4.039227 2.673985 2.143580 42 H 2.759945 4.148468 6.475126 6.206992 7.351496 43 H 3.058274 4.073999 6.035939 6.088155 7.362206 26 27 28 29 30 26 C 0.000000 27 C 1.383294 0.000000 28 C 2.406273 1.398528 0.000000 29 C 2.783558 2.421156 1.397470 0.000000 30 C 2.409090 2.783353 2.406101 1.384262 0.000000 31 C 3.716876 2.452458 1.433667 2.452513 3.717568 32 H 11.926031 13.247511 13.643346 12.775844 11.401448 33 H 11.073326 12.193716 12.174525 11.023072 9.775335 34 H 6.937416 8.213988 8.681252 7.984226 6.664009 35 H 8.203213 9.061231 8.982918 8.024139 7.046117 36 H 6.270511 7.329683 7.305106 6.206311 4.917202 37 H 2.911550 4.247103 5.288998 5.314791 4.316031 38 H 1.083645 2.128516 3.381980 3.867128 3.397576 39 H 2.144365 1.083715 2.155303 3.402993 3.867063 40 H 3.867406 3.403123 2.154199 1.083853 2.145693 41 H 3.387072 3.865815 3.390293 2.143708 1.082511 42 H 8.631286 9.739820 9.747869 8.641772 7.375766 43 H 8.487076 9.693296 9.918341 8.982656 7.668791 31 32 33 34 35 31 C 0.000000 32 H 15.053980 0.000000 33 H 13.461330 4.166469 0.000000 34 H 10.071423 5.609933 6.085137 0.000000 35 H 10.101521 8.019456 6.976153 4.187828 0.000000 36 H 8.619203 6.900470 4.881496 3.961020 5.186983 37 H 6.628248 9.736980 9.759274 5.031437 7.667991 38 H 4.579078 11.772938 11.294708 6.814322 8.533174 39 H 2.673639 14.052429 13.175828 8.982234 9.947630 40 H 2.673784 13.254566 11.196300 8.606673 8.215877 41 H 4.593478 10.782369 8.885385 6.283922 6.414117 42 H 11.050472 5.198749 2.576624 4.789848 6.249909 43 H 11.273911 4.796622 3.546399 4.768703 7.314493 36 37 38 39 40 36 H 0.000000 37 H 5.545841 0.000000 38 H 6.633534 2.242928 0.000000 39 H 8.333060 4.693422 2.450766 0.000000 40 H 6.515196 6.336608 4.950956 4.298036 0.000000 41 H 4.099052 4.790015 4.289991 4.949530 2.475295 42 H 2.495142 7.476648 8.880989 10.716340 8.888842 43 H 3.194802 6.906585 8.549624 10.577146 9.397768 41 42 43 41 H 0.000000 42 H 6.538121 0.000000 43 H 7.013728 1.774640 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202489 0.0637700 0.0616390 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4427462517 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000862 -0.000748 0.000487 Rot= 1.000000 0.000015 -0.000011 -0.000040 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2253 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3270 1784. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959270 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013006 -0.000004940 -0.000003824 2 9 -0.000010854 -0.000008441 -0.000002370 3 9 -0.000010420 -0.000004346 0.000006419 4 8 0.000004680 -0.000015248 -0.000016324 5 1 -0.000006457 0.000000280 0.000007279 6 7 0.000008767 0.000003546 -0.000028101 7 7 -0.000005129 0.000012418 0.000002875 8 7 0.000000189 -0.000003352 -0.000018021 9 7 -0.000009512 0.000000131 0.000001657 10 7 0.000007125 -0.000014368 -0.000030783 11 6 -0.000001326 -0.000009566 0.000017575 12 6 -0.000005674 -0.000009272 0.000033541 13 6 -0.000009140 -0.000006276 0.000004011 14 6 0.000010379 0.000028569 -0.000003393 15 6 -0.000000817 -0.000018004 0.000008172 16 6 -0.000004880 0.000011465 -0.000001192 17 6 0.000018320 0.000007051 -0.000000506 18 6 -0.000000692 0.000000887 0.000000962 19 6 -0.000001361 -0.000007292 -0.000003574 20 6 0.000018871 0.000018510 -0.000007283 21 6 -0.000002251 -0.000006586 0.000009735 22 6 0.000006702 -0.000003604 0.000002172 23 6 0.000014103 0.000007039 -0.000000891 24 6 -0.000005493 0.000004830 -0.000000135 25 6 0.000001455 0.000008352 0.000000203 26 6 0.000003049 0.000002907 -0.000011111 27 6 -0.000001281 0.000010838 0.000008506 28 6 -0.000004293 -0.000008459 -0.000000374 29 6 -0.000002255 0.000006062 0.000009400 30 6 -0.000001843 -0.000021991 -0.000007556 31 6 -0.000007543 0.000015214 0.000031773 32 1 0.000001282 0.000002325 -0.000003566 33 1 -0.000000462 0.000001813 -0.000000305 34 1 -0.000000975 -0.000002044 -0.000001889 35 1 0.000006132 0.000004359 0.000003912 36 1 0.000001637 0.000003558 -0.000002455 37 1 0.000000236 -0.000003320 -0.000002671 38 1 -0.000002725 -0.000001161 -0.000001024 39 1 -0.000001127 0.000000344 -0.000001062 40 1 -0.000000552 -0.000003000 0.000000288 41 1 0.000001243 0.000001686 -0.000001598 42 1 -0.000001149 0.000001602 0.000000977 43 1 0.000007048 -0.000002516 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033541 RMS 0.000009472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034520 RMS 0.000004687 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.08D-08 DEPred=-1.19D-08 R= 9.08D-01 Trust test= 9.08D-01 RLast= 3.31D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00074 0.00200 0.00518 0.01022 0.01093 Eigenvalues --- 0.01413 0.01461 0.01549 0.01734 0.01804 Eigenvalues --- 0.01853 0.01883 0.01965 0.02096 0.02118 Eigenvalues --- 0.02126 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02334 0.02396 Eigenvalues --- 0.02426 0.02497 0.02511 0.02538 0.02615 Eigenvalues --- 0.02998 0.03321 0.03658 0.04411 0.04729 Eigenvalues --- 0.05124 0.05530 0.05785 0.06408 0.06540 Eigenvalues --- 0.08591 0.08816 0.09343 0.11145 0.12557 Eigenvalues --- 0.13181 0.15818 0.15858 0.15951 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16097 0.16445 Eigenvalues --- 0.16917 0.17918 0.18057 0.20495 0.21187 Eigenvalues --- 0.22028 0.22761 0.22920 0.23128 0.23569 Eigenvalues --- 0.23930 0.24143 0.24340 0.24714 0.25000 Eigenvalues --- 0.25032 0.25391 0.25878 0.26113 0.27920 Eigenvalues --- 0.29560 0.30241 0.31553 0.31668 0.32886 Eigenvalues --- 0.33248 0.33403 0.34641 0.34999 0.35074 Eigenvalues --- 0.35260 0.35301 0.35392 0.35436 0.35475 Eigenvalues --- 0.35513 0.35656 0.35717 0.35810 0.35912 Eigenvalues --- 0.35986 0.36149 0.36320 0.40414 0.42185 Eigenvalues --- 0.42752 0.43464 0.45048 0.46029 0.46698 Eigenvalues --- 0.47000 0.47743 0.48173 0.49420 0.49922 Eigenvalues --- 0.50434 0.51457 0.52477 0.53133 0.54398 Eigenvalues --- 0.56199 0.56361 0.57593 0.60130 0.61137 Eigenvalues --- 0.64906 0.65889 1.65801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.22309941D-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: 1.48785 -0.48785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050250 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29527 0.00000 0.00001 0.00000 0.00001 3.29528 R2 3.24080 -0.00000 -0.00000 -0.00000 -0.00001 3.24079 R3 2.54105 0.00001 -0.00001 0.00002 0.00000 2.54105 R4 2.55796 -0.00001 0.00001 -0.00002 -0.00000 2.55796 R5 1.85487 -0.00001 -0.00001 -0.00001 -0.00002 1.85485 R6 2.60595 0.00002 -0.00000 0.00002 0.00002 2.60597 R7 2.55824 0.00001 0.00001 0.00001 0.00002 2.55826 R8 2.49691 0.00002 -0.00001 0.00002 0.00001 2.49692 R9 2.56055 -0.00001 0.00000 -0.00001 -0.00001 2.56054 R10 2.49263 -0.00000 -0.00000 -0.00000 -0.00001 2.49262 R11 2.53144 -0.00002 0.00001 -0.00002 -0.00001 2.53143 R12 2.74699 -0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45496 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60340 -0.00001 0.00000 -0.00000 0.00000 2.60340 R15 2.18745 -0.00003 0.00002 -0.00001 0.00001 2.18746 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86529 -0.00001 0.00001 -0.00002 -0.00001 2.86529 R19 2.05057 0.00000 -0.00000 0.00000 0.00000 2.05057 R20 2.06489 0.00001 -0.00000 0.00001 0.00000 2.06489 R21 2.96370 -0.00001 -0.00001 -0.00003 -0.00005 2.96365 R22 2.77270 0.00000 -0.00001 0.00001 0.00001 2.77271 R23 2.79347 -0.00000 -0.00001 0.00000 -0.00000 2.79346 R24 2.77524 0.00001 -0.00002 0.00001 -0.00000 2.77524 R25 2.98672 -0.00000 0.00003 -0.00000 0.00003 2.98675 R26 2.54031 -0.00001 0.00000 -0.00001 -0.00001 2.54030 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73254 0.00000 0.00000 0.00000 0.00001 2.73254 R29 2.54959 -0.00000 0.00001 -0.00001 0.00000 2.54959 R30 2.05730 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52015 -0.00000 0.00001 -0.00001 -0.00000 2.52015 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00001 2.79169 R33 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R34 2.57994 -0.00000 0.00000 -0.00000 -0.00000 2.57994 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R38 2.64307 -0.00001 0.00000 -0.00001 -0.00001 2.64306 R39 2.61405 0.00001 -0.00000 0.00001 0.00001 2.61406 R40 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64284 -0.00001 0.00000 -0.00001 -0.00000 2.64283 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 0.00000 2.64084 R44 2.70924 0.00000 -0.00000 0.00000 -0.00000 2.70924 R45 2.61588 0.00001 -0.00000 0.00001 0.00001 2.61588 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55368 -0.00001 0.00000 -0.00000 -0.00000 1.55368 A2 1.86983 0.00001 -0.00000 0.00002 0.00001 1.86984 A3 1.79684 -0.00001 0.00000 -0.00002 -0.00002 1.79682 A4 1.79618 0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90787 0.00001 -0.00000 0.00001 0.00000 1.90788 A6 2.09485 -0.00000 -0.00001 0.00001 -0.00000 2.09485 A7 2.28034 -0.00001 0.00001 -0.00001 -0.00000 2.28034 A8 1.95484 0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99785 0.00000 -0.00000 0.00001 0.00001 1.99785 A10 2.15947 -0.00001 0.00001 -0.00002 -0.00001 2.15946 A11 2.12586 0.00000 -0.00000 0.00001 0.00000 2.12587 A12 1.92600 0.00000 0.00000 0.00001 0.00001 1.92601 A13 2.21206 -0.00000 0.00001 -0.00001 0.00001 2.21206 A14 2.14512 -0.00000 -0.00002 0.00000 -0.00002 2.14511 A15 1.93099 -0.00001 0.00000 -0.00001 -0.00001 1.93098 A16 1.88975 0.00000 0.00001 -0.00001 -0.00000 1.88975 A17 1.90191 -0.00000 -0.00000 0.00001 0.00001 1.90191 A18 1.96162 0.00000 0.00000 -0.00001 -0.00001 1.96162 A19 1.87377 0.00000 -0.00001 0.00002 0.00001 1.87378 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97119 -0.00000 0.00000 -0.00000 -0.00000 1.97119 A22 2.00486 0.00000 -0.00000 -0.00001 -0.00001 2.00485 A23 2.00664 0.00000 -0.00000 0.00001 0.00001 2.00665 A24 2.12696 0.00000 -0.00001 -0.00001 -0.00002 2.12694 A25 2.10837 0.00000 -0.00000 0.00001 0.00001 2.10837 A26 2.03148 0.00000 0.00001 0.00001 0.00003 2.03151 A27 2.15133 -0.00001 0.00002 -0.00002 -0.00000 2.15132 A28 1.94716 -0.00000 -0.00000 -0.00001 -0.00001 1.94716 A29 2.08076 0.00000 0.00000 0.00001 0.00001 2.08076 A30 2.10287 -0.00000 -0.00003 0.00001 -0.00002 2.10285 A31 2.10017 0.00000 -0.00000 0.00001 0.00001 2.10018 A32 2.08300 -0.00000 -0.00000 -0.00000 -0.00000 2.08300 A33 2.09992 -0.00000 0.00000 -0.00000 -0.00000 2.09992 A34 2.10745 -0.00001 0.00001 -0.00001 -0.00000 2.10745 A35 2.07233 0.00001 -0.00000 0.00002 0.00001 2.07235 A36 2.08709 -0.00000 -0.00001 -0.00001 -0.00001 2.08708 A37 2.03528 -0.00000 0.00002 -0.00002 -0.00000 2.03528 A38 2.06129 0.00001 -0.00002 0.00002 0.00000 2.06130 A39 2.17187 -0.00000 0.00001 -0.00001 -0.00001 2.17186 A40 2.12732 0.00000 -0.00003 0.00002 -0.00001 2.12731 A41 2.05328 0.00000 -0.00001 0.00000 -0.00001 2.05328 A42 2.11321 0.00000 -0.00001 0.00002 0.00001 2.11322 A43 2.10927 -0.00001 0.00002 -0.00002 0.00000 2.10927 A44 2.18930 0.00001 -0.00000 0.00002 0.00002 2.18932 A45 2.02624 -0.00000 0.00001 -0.00001 0.00000 2.02625 A46 2.14631 0.00000 0.00002 -0.00001 0.00001 2.14633 A47 1.92972 -0.00000 0.00000 -0.00001 -0.00001 1.92970 A48 1.94086 0.00000 -0.00001 0.00001 -0.00000 1.94086 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19486 0.00000 0.00001 0.00001 0.00001 2.19488 A51 2.09908 -0.00001 -0.00000 -0.00001 -0.00001 2.09907 A52 1.93378 0.00001 -0.00000 0.00001 0.00001 1.93379 A53 2.10023 -0.00001 0.00001 -0.00002 -0.00001 2.10022 A54 2.24915 0.00000 -0.00001 0.00001 0.00000 2.24916 A55 1.99347 -0.00000 0.00000 -0.00001 -0.00000 1.99347 A56 2.07774 -0.00000 0.00000 -0.00000 0.00000 2.07774 A57 2.21198 0.00001 -0.00000 0.00001 0.00000 2.21198 A58 2.12015 0.00000 -0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07436 -0.00000 0.00000 -0.00000 -0.00000 2.07436 A61 2.10872 0.00000 -0.00000 0.00000 0.00000 2.10872 A62 2.10159 -0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07288 -0.00000 -0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09404 -0.00000 0.00001 -0.00000 0.00000 2.09404 A68 2.09389 0.00000 -0.00001 0.00000 -0.00000 2.09389 A69 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.09015 0.00000 -0.00001 -0.00000 -0.00001 2.09014 A71 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09374 A72 2.09930 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10883 0.00000 0.00000 0.00001 0.00001 2.10883 A74 2.07650 -0.00000 -0.00000 0.00000 -0.00000 2.07649 A75 2.09786 -0.00000 0.00000 -0.00001 -0.00000 2.09786 A76 3.14159 -0.00000 0.00003 0.00001 0.00003 3.14162 A77 3.14184 -0.00000 0.00002 0.00001 0.00003 3.14187 D1 0.00928 -0.00001 0.00010 -0.00021 -0.00011 0.00917 D2 3.12514 -0.00000 0.00007 -0.00012 -0.00005 3.12509 D3 -0.00796 0.00001 -0.00009 0.00021 0.00012 -0.00785 D4 3.13961 0.00000 0.00004 0.00009 0.00013 3.13974 D5 -0.81279 -0.00000 0.00005 -0.00005 -0.00000 -0.81279 D6 1.73367 -0.00000 0.00003 -0.00008 -0.00005 1.73361 D7 2.95462 -0.00000 0.00005 -0.00008 -0.00003 2.95460 D8 -0.00821 0.00000 0.00001 -0.00003 -0.00002 -0.00823 D9 3.13402 -0.00000 0.00001 -0.00004 -0.00003 3.13399 D10 0.00768 0.00000 -0.00004 0.00010 0.00006 0.00774 D11 -3.13200 0.00000 -0.00001 0.00001 -0.00000 -3.13201 D12 -0.00012 0.00000 -0.00004 0.00011 0.00007 -0.00005 D13 3.12615 0.00000 -0.00002 0.00011 0.00009 3.12624 D14 0.00527 -0.00000 0.00002 -0.00005 -0.00003 0.00524 D15 -3.13694 -0.00000 0.00002 -0.00004 -0.00002 -3.13696 D16 -0.00503 -0.00000 0.00005 -0.00014 -0.00009 -0.00512 D17 3.13474 -0.00000 0.00002 -0.00005 -0.00003 3.13471 D18 -3.12915 -0.00000 0.00003 -0.00013 -0.00011 -3.12925 D19 0.01063 -0.00000 -0.00000 -0.00004 -0.00004 0.01058 D20 -0.87146 0.00000 -0.00009 0.00011 0.00002 -0.87144 D21 -3.02830 0.00000 -0.00010 0.00013 0.00003 -3.02827 D22 1.18478 0.00000 -0.00010 0.00013 0.00003 1.18481 D23 2.25108 0.00000 -0.00006 0.00010 0.00004 2.25112 D24 0.09424 0.00000 -0.00007 0.00012 0.00005 0.09429 D25 -1.97587 0.00000 -0.00007 0.00013 0.00005 -1.97581 D26 -0.00787 0.00000 -0.00007 0.00015 0.00007 -0.00780 D27 -3.12528 0.00000 -0.00005 0.00006 0.00001 -3.12527 D28 0.00152 0.00000 -0.00000 0.00002 0.00002 0.00154 D29 -3.14046 -0.00000 -0.00001 -0.00004 -0.00005 -3.14051 D30 1.15015 -0.00000 0.00000 -0.00001 -0.00001 1.15014 D31 -1.34932 0.00000 0.00002 0.00003 0.00004 -1.34928 D32 -2.65788 -0.00000 -0.00000 0.00002 0.00002 -2.65786 D33 -3.01821 -0.00000 0.00001 -0.00003 -0.00002 -3.01823 D34 0.76550 -0.00000 0.00003 0.00001 0.00003 0.76553 D35 -0.54306 -0.00000 0.00001 0.00000 0.00001 -0.54305 D36 -0.92323 -0.00000 0.00001 -0.00002 -0.00002 -0.92325 D37 2.86048 0.00000 0.00002 0.00001 0.00004 2.86052 D38 1.55192 0.00000 0.00000 0.00001 0.00001 1.55194 D39 -0.03803 0.00000 0.00001 0.00002 0.00003 -0.03800 D40 -2.56372 0.00000 -0.00004 0.00005 0.00000 -2.56372 D41 2.45015 -0.00000 -0.00000 -0.00002 -0.00002 2.45013 D42 -0.07555 -0.00000 -0.00006 0.00001 -0.00005 -0.07560 D43 0.10070 -0.00000 0.00002 -0.00001 0.00001 0.10071 D44 2.67406 0.00000 0.00001 0.00003 0.00004 2.67411 D45 -2.36190 -0.00000 0.00002 -0.00004 -0.00002 -2.36192 D46 0.21146 0.00000 0.00001 0.00001 0.00002 0.21148 D47 -2.85187 0.00000 -0.00005 -0.00001 -0.00006 -2.85193 D48 0.30418 0.00000 -0.00006 -0.00002 -0.00008 0.30410 D49 -0.25643 -0.00000 0.00000 -0.00004 -0.00003 -0.25647 D50 2.89962 -0.00000 -0.00000 -0.00005 -0.00005 2.89957 D51 2.32294 -0.00000 -0.00005 -0.00003 -0.00008 2.32286 D52 -0.80420 -0.00000 -0.00006 -0.00004 -0.00010 -0.80430 D53 0.02899 -0.00000 0.00004 0.00002 0.00006 0.02905 D54 3.04136 -0.00000 0.00006 0.00001 0.00007 3.04143 D55 -2.52255 -0.00000 -0.00002 0.00004 0.00002 -2.52253 D56 0.48983 -0.00000 0.00000 0.00003 0.00003 0.48985 D57 1.18934 -0.00000 0.00003 0.00003 0.00005 1.18939 D58 -2.08147 -0.00000 0.00005 0.00002 0.00006 -2.08141 D59 -0.21543 -0.00000 0.00003 -0.00000 0.00003 -0.21541 D60 -2.56706 0.00000 0.00003 0.00001 0.00004 -2.56702 D61 2.31320 -0.00000 -0.00002 0.00001 -0.00002 2.31319 D62 -0.03842 -0.00000 -0.00002 0.00002 -0.00001 -0.03843 D63 3.13299 0.00000 -0.00001 0.00002 0.00001 3.13300 D64 -0.20411 0.00000 0.00000 0.00000 0.00001 -0.20411 D65 -0.02320 0.00000 -0.00000 0.00003 0.00003 -0.02318 D66 2.92289 0.00000 0.00001 0.00001 0.00002 2.92291 D67 -2.84961 -0.00000 0.00001 0.00002 0.00003 -2.84958 D68 0.46739 0.00000 -0.00002 0.00006 0.00004 0.46743 D69 0.48355 0.00000 -0.00000 0.00004 0.00004 0.48359 D70 -2.48263 0.00000 -0.00003 0.00008 0.00005 -2.48259 D71 -0.25641 -0.00000 -0.00000 -0.00005 -0.00005 -0.25646 D72 2.69743 -0.00000 0.00003 -0.00009 -0.00006 2.69737 D73 2.76806 0.00000 0.00002 0.00001 0.00002 2.76808 D74 -0.23985 0.00000 -0.00000 0.00002 0.00002 -0.23984 D75 -0.09071 0.00000 -0.00017 0.00002 -0.00015 -0.09086 D76 3.02365 0.00000 -0.00020 0.00011 -0.00009 3.02357 D77 1.24852 0.00000 -0.00018 0.00000 -0.00017 1.24835 D78 -1.92030 0.00000 -0.00020 0.00010 -0.00011 -1.92041 D79 -2.68735 -0.00000 -0.00017 -0.00002 -0.00019 -2.68754 D80 0.42702 0.00000 -0.00020 0.00007 -0.00012 0.42689 D81 0.00549 -0.00001 0.00007 -0.00018 -0.00011 0.00539 D82 -3.13568 -0.00000 0.00009 -0.00011 -0.00002 -3.13570 D83 3.14045 -0.00000 -0.00007 -0.00005 -0.00012 3.14033 D84 -0.00072 0.00000 -0.00006 0.00002 -0.00004 -0.00076 D85 -3.13828 -0.00000 -0.00074 -0.00004 -0.00078 -3.13905 D86 0.00332 -0.00000 -0.00074 -0.00004 -0.00078 0.00254 D87 0.00288 -0.00000 -0.00075 -0.00011 -0.00086 0.00202 D88 -3.13871 -0.00000 -0.00075 -0.00012 -0.00087 -3.13957 D89 -3.14126 -0.00000 -0.00004 -0.00000 -0.00005 -3.14130 D90 0.00074 -0.00000 -0.00009 -0.00001 -0.00010 0.00064 D91 0.00033 -0.00000 -0.00004 0.00000 -0.00004 0.00029 D92 -3.14086 -0.00000 -0.00009 -0.00000 -0.00009 -3.14096 D93 3.14155 0.00000 0.00003 0.00001 0.00004 3.14159 D94 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00007 D95 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D96 3.14150 0.00000 0.00003 0.00000 0.00003 3.14153 D97 -0.00034 0.00000 0.00002 -0.00000 0.00002 -0.00032 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14085 0.00000 0.00007 0.00000 0.00007 3.14093 D100 -0.00049 0.00000 0.00004 0.00000 0.00005 -0.00045 D101 0.00006 0.00000 0.00001 -0.00000 0.00001 0.00007 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D103 3.14141 0.00000 0.00003 -0.00000 0.00003 3.14144 D104 0.00007 0.00000 0.00002 -0.00000 0.00002 0.00010 D105 0.00023 -0.00000 -0.00002 0.00000 -0.00002 0.00021 D106 -3.14154 -0.00000 -0.00001 0.00000 -0.00001 -3.14155 D107 3.14157 -0.00000 -0.00001 0.00000 -0.00001 3.14156 D108 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D109 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14153 -0.00000 -0.00001 -0.00000 -0.00001 3.14152 D112 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002888 0.000006 NO RMS Displacement 0.000502 0.000004 NO Predicted change in Energy=-8.312584D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732620 5.276036 7.319175 2 9 0 -1.123226 7.879727 3.771045 3 9 0 3.836006 9.718518 3.964014 4 8 0 3.138502 5.677149 4.877443 5 1 0 3.375654 5.429514 3.957733 6 7 0 5.316887 7.407347 0.969472 7 7 0 4.494249 6.001949 2.518642 8 7 0 4.996692 7.112685 3.110073 9 7 0 2.017288 7.547209 8.472022 10 7 0 -0.449053 9.374520 15.437330 11 6 0 4.706601 6.228864 1.236737 12 6 0 5.477321 7.936564 2.169497 13 6 0 4.934296 7.258871 4.555003 14 6 0 3.530613 6.986644 5.059547 15 6 0 2.381280 8.044646 4.920916 16 6 0 1.045071 7.520881 4.566800 17 6 0 0.091951 8.348734 4.104971 18 6 0 0.285121 9.779094 4.192565 19 6 0 1.560730 10.218431 4.182401 20 6 0 2.590703 9.395927 4.385241 21 6 0 3.040151 7.614505 6.291649 22 6 0 2.290675 6.927522 7.363445 23 6 0 1.089633 5.482046 8.895621 24 6 0 1.333250 6.743480 9.357495 25 6 0 0.942635 7.293402 10.668756 26 6 0 0.249419 6.521302 11.607782 27 6 0 -0.110667 7.051094 12.833822 28 6 0 0.220665 8.374229 13.142705 29 6 0 0.913026 9.155784 12.213872 30 6 0 1.267963 8.615228 10.989939 31 6 0 -0.150008 8.927696 14.412222 32 1 0 4.411213 5.520150 0.476380 33 1 0 5.924464 8.892227 2.399558 34 1 0 0.837541 6.467492 4.695626 35 1 0 -0.577937 10.399714 4.427453 36 1 0 3.647620 8.419333 6.691546 37 1 0 0.579520 4.667425 9.387121 38 1 0 -0.014935 5.494152 11.385599 39 1 0 -0.647457 6.444860 13.554080 40 1 0 1.169695 10.181162 12.453566 41 1 0 1.804220 9.214242 10.265065 42 1 0 5.279807 8.255028 4.811461 43 1 0 5.595201 6.520613 5.015610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246360 0.000000 3 F 5.951217 5.292671 0.000000 4 O 2.845954 4.923189 4.201610 0.000000 5 H 3.744651 5.126237 4.313643 0.981545 0.000000 6 N 7.596590 7.038963 4.062241 4.796997 4.075525 7 N 5.585576 6.053973 4.041691 2.739980 1.910477 8 N 5.634179 6.203115 2.977712 2.938916 2.485831 9 N 2.562873 5.663266 5.323951 4.204194 5.168036 10 N 9.352097 11.780964 12.252226 11.749567 12.726846 11 C 6.837287 6.567720 4.513719 4.002257 3.132762 12 C 6.900752 6.792305 3.014891 4.231784 3.728283 13 C 4.671510 6.139513 2.757784 2.414681 2.476417 14 C 3.356318 4.910810 2.959154 1.379017 1.913808 15 C 3.719893 3.692013 2.415313 2.486024 2.958955 16 C 3.617682 2.337415 3.603093 2.806831 3.190046 17 C 4.739660 1.344667 3.989251 4.124991 4.396161 18 C 5.669963 2.401815 3.558748 5.043490 5.340916 19 C 5.856292 3.583625 2.339762 4.857539 5.126221 20 C 5.130085 4.058247 1.353615 3.790996 4.065875 21 C 2.869475 4.874166 3.236995 2.400625 3.214640 22 C 1.743787 5.046459 4.661956 2.909029 3.875575 23 C 1.714951 6.075105 7.057692 4.514609 5.441636 24 C 2.543155 6.207556 6.648629 4.946399 5.920756 25 C 3.989178 7.224263 7.694566 6.401048 7.377770 26 C 4.705606 8.071179 9.028454 7.372711 8.335982 27 C 6.079463 9.156737 10.068012 8.703379 9.673103 28 C 6.767445 9.480432 9.956213 9.170746 10.148351 29 C 6.299384 8.778153 8.770441 8.418838 9.386877 30 C 4.984037 7.640104 7.561463 7.035186 8.002691 31 C 8.196965 10.736855 11.210654 10.596809 11.574278 32 H 7.352434 6.859478 5.488238 4.584081 3.633237 33 H 7.406147 7.250935 2.737140 4.923232 4.573261 34 H 3.017241 2.587250 4.482769 2.439697 2.839701 35 H 6.320823 2.660554 4.490177 6.026361 6.368234 36 H 3.733826 5.619740 3.027012 3.327123 4.060384 37 H 2.444677 6.690182 8.094956 5.282530 6.154462 38 H 4.431402 8.056097 9.367760 7.234207 8.165382 39 H 6.775320 9.899140 11.080958 9.497732 10.454962 40 H 7.123140 9.270397 8.910429 9.031056 9.981162 41 H 4.918624 7.247287 6.639706 6.581627 7.521703 42 H 5.267405 6.497857 2.223630 3.351865 3.512575 43 H 4.666360 6.966592 3.798318 2.601133 2.689980 6 7 8 9 10 6 N 0.000000 7 N 2.247621 0.000000 8 N 2.184382 1.354981 0.000000 9 N 8.197266 6.630679 6.149484 0.000000 10 N 15.698240 14.237380 13.665039 7.611663 0.000000 11 C 1.353772 1.319039 2.091574 7.830696 15.431551 12 C 1.321314 2.197969 1.339576 7.200364 14.602226 13 C 3.608941 2.433159 1.453646 4.892352 12.324019 14 C 4.482910 2.890401 2.442483 3.774834 11.368292 15 C 4.963652 3.795810 3.314828 3.604204 10.971523 16 C 5.585881 4.289399 4.231310 4.024507 11.128199 17 C 6.165835 5.234890 5.155009 4.839473 11.391544 18 C 6.429010 5.897932 5.520908 5.127911 11.275967 19 C 5.686283 5.399292 4.754091 5.073925 11.464067 20 C 4.801458 4.315873 3.553593 4.521985 11.462515 21 C 5.792409 4.353196 3.768593 2.409317 9.945636 22 C 7.090210 5.402272 5.044599 1.299113 8.870261 23 C 9.186964 7.247592 7.169147 2.303233 7.766135 24 C 9.309619 7.570449 7.251716 1.377661 6.860275 25 C 10.640637 8.983662 8.579144 2.458645 5.385828 26 C 11.816850 10.044939 9.751789 3.743105 4.826401 27 C 13.051745 11.344995 10.983633 4.878486 3.505861 28 C 13.232307 11.694527 11.182827 5.072189 2.591217 29 C 12.201948 10.805985 10.184779 4.219994 3.506250 30 C 10.874857 9.434036 8.846092 2.835853 4.827417 31 C 14.591296 13.099098 12.550751 6.472163 1.157552 32 H 2.150558 2.099966 3.132938 8.588955 16.195937 33 H 2.149224 3.226980 2.128934 7.345060 14.520255 34 H 5.901872 4.281064 4.497643 4.101068 11.202247 35 H 7.460619 6.979324 6.604281 5.588427 11.058256 36 H 6.045883 4.896291 4.044042 2.566842 9.704836 37 H 10.040250 8.017610 8.055558 3.346302 7.734322 38 H 11.856826 9.960599 9.809198 4.102914 5.626921 39 H 13.959661 12.182537 11.890319 5.843231 3.488395 40 H 12.521088 11.279238 10.552834 4.848589 3.489107 41 H 10.100086 8.806938 8.111863 2.457519 5.644046 42 H 3.934567 3.309152 2.068773 4.954265 12.123621 43 H 4.151505 2.777762 2.083227 5.079581 12.381035 11 12 13 14 15 11 C 0.000000 12 C 2.092914 0.000000 13 C 3.481904 2.538658 0.000000 14 C 4.070757 3.611705 1.516244 0.000000 15 C 4.719890 4.143364 2.696150 1.568297 0.000000 16 C 5.115216 5.056155 3.898058 2.589620 1.478236 17 C 5.832291 5.737435 4.983837 3.819805 2.449339 18 C 6.394571 5.869128 5.300728 4.368371 2.816503 19 C 5.872826 4.959676 4.503196 3.885135 2.438042 20 C 4.941699 3.920692 3.176201 2.672595 1.468594 21 C 5.499926 4.799547 2.594262 1.467255 1.580519 22 C 6.622792 6.176566 3.871158 2.617037 2.687400 23 C 8.502865 8.397453 6.064611 4.789328 4.902403 24 C 8.808577 8.382367 6.024706 4.833206 4.740741 25 C 10.210958 9.654762 7.301542 6.185059 5.972581 26 C 11.292058 10.881873 8.499045 7.339084 7.181893 27 C 12.584694 12.072179 9.697095 8.585011 8.355299 28 C 12.902647 12.175191 9.859562 8.844127 8.507332 29 C 11.977294 11.099943 8.855910 7.920940 7.521808 30 C 10.613384 9.796912 7.529283 6.552970 6.196619 31 C 14.299083 13.510496 11.216054 10.236561 9.862661 32 H 1.080589 3.137243 4.464520 4.891982 5.499783 33 H 3.151006 1.079887 2.879970 4.054295 4.430552 34 H 5.195237 5.483344 4.174860 2.766694 2.218400 35 H 7.450033 6.916041 6.345540 5.378548 3.814029 36 H 5.972817 4.902020 2.750822 2.174790 2.208878 37 H 9.268206 9.315032 7.002072 5.728491 5.882086 38 H 11.217491 11.003035 8.617781 7.403875 7.351121 39 H 13.432407 13.013332 10.620827 9.481924 9.287846 40 H 12.407563 11.373475 9.224928 8.393473 7.922970 41 H 9.942183 8.981222 6.798945 5.919463 5.500989 42 H 4.148802 2.668409 1.085117 2.174862 2.908212 43 H 3.892893 3.181065 1.092694 2.116988 3.558221 16 17 18 19 20 16 C 0.000000 17 C 1.344271 0.000000 18 C 2.411867 1.446000 0.000000 19 C 2.773164 2.378880 1.349184 0.000000 20 C 2.436748 2.723771 2.345134 1.333605 0.000000 21 C 2.638980 3.743332 4.084335 3.663064 2.647613 22 C 3.118466 4.179938 4.712557 4.634861 3.879786 23 C 4.785137 5.671297 6.421107 6.698486 6.157533 24 C 4.861909 5.630868 6.081943 6.237677 5.774078 25 C 6.107054 6.702288 6.967930 7.142173 6.827833 26 C 7.155952 7.723761 8.099379 8.397891 8.118509 27 C 8.360627 8.827104 9.070279 9.363368 9.174648 28 C 8.657598 9.038687 9.059957 9.245750 9.129848 29 C 7.821000 8.190224 8.069953 8.127315 8.009977 30 C 6.519509 6.989765 6.965979 6.999896 6.780942 31 C 10.016970 10.326334 10.264289 10.451883 10.405340 32 H 5.662630 6.310593 6.998091 6.628250 5.797853 33 H 5.512350 6.100986 5.983611 4.896889 3.912877 34 H 1.081339 2.108044 3.394841 3.854341 3.427193 35 H 3.307756 2.181573 1.088673 2.160280 3.324102 36 H 3.477791 4.397515 4.404573 3.726617 2.718428 37 H 5.620893 6.456846 7.293781 7.672388 7.170940 38 H 7.192167 7.820972 8.377977 8.757145 8.427230 39 H 9.208348 9.667323 9.981222 10.341387 10.161796 40 H 8.324284 8.615008 8.317949 8.280487 8.230051 41 H 5.992830 6.451956 6.285060 6.169804 5.934973 42 H 4.304860 5.236579 5.258583 4.252317 2.952048 43 H 4.680348 5.870013 6.284271 5.535798 4.206162 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890062 2.424762 0.000000 24 C 3.615468 2.219633 1.365245 0.000000 25 C 4.864335 3.588337 2.539021 1.474585 0.000000 26 C 6.102832 4.727171 3.023546 2.507558 1.399449 27 C 7.283208 5.975512 4.405912 3.776821 2.419849 28 C 7.447393 6.306961 5.211290 4.269076 2.794611 29 C 6.478652 5.512686 4.953618 3.762272 2.420067 30 C 5.120159 4.128650 3.772904 2.484468 1.398649 31 C 8.822998 7.722881 6.621337 5.702730 4.228276 32 H 6.331152 7.342278 9.050855 9.478639 10.911461 33 H 5.010010 6.457914 8.786567 8.608672 9.785422 34 H 2.952019 3.072537 4.321413 4.696266 6.030875 35 H 4.931853 5.376346 6.850458 6.428530 7.135487 36 H 1.084751 2.125617 4.475366 3.907950 4.939925 37 H 4.931727 3.483009 1.079533 2.208843 2.944520 38 H 6.306963 4.852640 2.724005 2.737084 2.160580 39 H 8.228574 6.869465 5.064161 4.650130 3.401986 40 H 6.932212 6.144274 5.894665 4.629262 3.402390 41 H 4.458108 3.726275 4.039221 2.673979 2.143576 42 H 2.759942 4.148469 6.475134 6.206973 7.351441 43 H 3.058293 4.074039 6.035997 6.088173 7.362176 26 27 28 29 30 26 C 0.000000 27 C 1.383299 0.000000 28 C 2.406274 1.398526 0.000000 29 C 2.783561 2.421158 1.397471 0.000000 30 C 2.409085 2.783350 2.406100 1.384265 0.000000 31 C 3.716875 2.452453 1.433666 2.452511 3.717566 32 H 11.926062 13.247550 13.643396 12.775909 11.401511 33 H 11.073338 12.193705 12.174434 11.022918 9.775192 34 H 6.937340 8.214007 8.681551 7.984774 6.664564 35 H 8.202666 9.060830 8.983094 8.024877 7.046841 36 H 6.270540 7.329690 7.305033 6.206161 4.917044 37 H 2.911557 4.247115 5.289006 5.314801 4.316032 38 H 1.083645 2.128517 3.381978 3.867130 3.397571 39 H 2.144366 1.083714 2.155302 3.402995 3.867060 40 H 3.867407 3.403123 2.154200 1.083851 2.145695 41 H 3.387067 3.865813 3.390292 2.143709 1.082512 42 H 8.631372 9.739863 9.747756 8.641517 7.375515 43 H 8.487292 9.693440 9.918226 8.982308 7.668442 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461224 4.166467 0.000000 34 H 10.071747 5.609869 6.085068 0.000000 35 H 10.101761 8.019522 6.976109 4.187823 0.000000 36 H 8.619121 6.900481 4.881476 3.961051 5.186845 37 H 6.628255 9.737059 9.759272 5.031594 7.667930 38 H 4.579074 11.772957 11.294791 6.813944 8.532134 39 H 2.673637 14.052454 13.175853 8.982090 9.946910 40 H 2.673785 13.254639 11.196082 8.607398 8.217085 41 H 4.593476 10.782444 8.885173 6.284724 6.415429 42 H 11.050338 5.198745 2.576603 4.789826 6.249824 43 H 11.273765 4.796600 3.546364 4.768705 7.314437 36 37 38 39 40 36 H 0.000000 37 H 5.545824 0.000000 38 H 6.633635 2.242937 0.000000 39 H 8.333103 4.693432 2.450764 0.000000 40 H 6.514984 6.336615 4.950956 4.298037 0.000000 41 H 4.098785 4.790012 4.289987 4.949527 2.475296 42 H 2.495145 7.476647 8.881217 10.716462 8.888463 43 H 3.194835 6.906624 8.550088 10.577428 9.397229 41 42 43 41 H 0.000000 42 H 6.537705 0.000000 43 H 7.013127 1.774640 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202457 0.0637685 0.0616394 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4418354985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000388 -0.000361 0.000234 Rot= 1.000000 0.000007 -0.000005 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2133 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2091 367. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959271 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000354 -0.000005121 -0.000001972 2 9 -0.000008922 -0.000006113 -0.000002355 3 9 -0.000010615 -0.000001198 0.000005467 4 8 0.000003234 -0.000011448 -0.000002029 5 1 -0.000004130 0.000001114 0.000001283 6 7 -0.000001235 0.000001914 -0.000017644 7 7 0.000002198 0.000005974 0.000000536 8 7 -0.000007243 -0.000000180 -0.000013643 9 7 -0.000005059 -0.000002221 0.000001972 10 7 0.000009062 -0.000020099 -0.000041967 11 6 -0.000000875 -0.000005741 0.000009531 12 6 0.000008136 -0.000010076 0.000028274 13 6 -0.000008722 -0.000004988 0.000005686 14 6 0.000008522 0.000019838 -0.000008772 15 6 -0.000001698 -0.000012218 0.000011203 16 6 -0.000004259 0.000006049 -0.000001101 17 6 0.000016259 0.000009110 0.000000394 18 6 -0.000000003 0.000000718 -0.000000522 19 6 -0.000003802 -0.000010610 -0.000001455 20 6 0.000018376 0.000020488 -0.000007335 21 6 -0.000005356 -0.000006637 0.000004469 22 6 -0.000002093 -0.000001644 0.000001287 23 6 0.000003701 0.000008015 -0.000002776 24 6 -0.000000120 0.000003674 0.000000088 25 6 0.000001279 0.000006144 0.000000462 26 6 0.000001752 0.000003628 -0.000007053 27 6 0.000000370 0.000008381 0.000002898 28 6 -0.000004933 -0.000007242 0.000000153 29 6 -0.000002840 0.000001544 0.000006465 30 6 -0.000001188 -0.000016217 -0.000005594 31 6 -0.000008362 0.000022339 0.000043925 32 1 0.000000883 0.000001763 -0.000003334 33 1 0.000000007 0.000001817 -0.000001682 34 1 -0.000001246 -0.000000712 -0.000001312 35 1 0.000005263 0.000004665 0.000002923 36 1 0.000002430 0.000002368 -0.000001859 37 1 -0.000001062 -0.000002719 -0.000002640 38 1 -0.000002655 -0.000001675 -0.000001490 39 1 -0.000001637 0.000000130 -0.000000226 40 1 -0.000000342 -0.000001701 0.000000716 41 1 0.000001139 0.000001109 -0.000001401 42 1 -0.000000512 0.000000481 0.000000843 43 1 0.000006653 -0.000002699 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043925 RMS 0.000008904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047136 RMS 0.000004388 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= -1.13D-08 DEPred=-8.31D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.76D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00069 0.00176 0.00457 0.01030 0.01081 Eigenvalues --- 0.01362 0.01459 0.01534 0.01738 0.01804 Eigenvalues --- 0.01854 0.01885 0.01955 0.02096 0.02113 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02338 0.02397 Eigenvalues --- 0.02410 0.02484 0.02512 0.02538 0.02619 Eigenvalues --- 0.02976 0.03521 0.03798 0.04696 0.05187 Eigenvalues --- 0.05386 0.05554 0.05829 0.06537 0.06615 Eigenvalues --- 0.08725 0.08833 0.09368 0.11039 0.12520 Eigenvalues --- 0.13121 0.15528 0.15855 0.15966 0.15998 Eigenvalues --- 0.16001 0.16001 0.16009 0.16099 0.16336 Eigenvalues --- 0.16767 0.17948 0.18057 0.20406 0.21262 Eigenvalues --- 0.22025 0.22785 0.22926 0.23436 0.23564 Eigenvalues --- 0.23912 0.24176 0.24432 0.24589 0.25002 Eigenvalues --- 0.25032 0.25717 0.25818 0.26073 0.27902 Eigenvalues --- 0.29371 0.30339 0.30855 0.31694 0.32603 Eigenvalues --- 0.33256 0.33340 0.34487 0.34993 0.35096 Eigenvalues --- 0.35282 0.35305 0.35363 0.35408 0.35475 Eigenvalues --- 0.35490 0.35616 0.35708 0.35828 0.35908 Eigenvalues --- 0.35969 0.36217 0.36372 0.40421 0.42171 Eigenvalues --- 0.42753 0.44020 0.45592 0.46123 0.46794 Eigenvalues --- 0.46888 0.47673 0.48285 0.49363 0.49736 Eigenvalues --- 0.49939 0.51201 0.52203 0.52620 0.54557 Eigenvalues --- 0.54972 0.56266 0.57400 0.58719 0.60776 Eigenvalues --- 0.64918 0.66621 1.68201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.84091042D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.56320 -1.56320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080764 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00001 -0.00000 0.00001 3.29529 R2 3.24079 -0.00000 -0.00001 0.00000 -0.00001 3.24078 R3 2.54105 0.00001 0.00001 0.00001 0.00001 2.54106 R4 2.55796 -0.00001 -0.00000 -0.00001 -0.00001 2.55795 R5 1.85485 -0.00000 -0.00002 0.00000 -0.00002 1.85483 R6 2.60597 0.00001 0.00003 0.00001 0.00003 2.60600 R7 2.55826 0.00000 0.00002 -0.00000 0.00002 2.55828 R8 2.49692 0.00001 0.00002 0.00001 0.00002 2.49694 R9 2.56054 -0.00000 -0.00002 0.00000 -0.00001 2.56053 R10 2.49262 -0.00000 -0.00001 -0.00000 -0.00001 2.49261 R11 2.53143 -0.00001 -0.00002 -0.00001 -0.00002 2.53141 R12 2.74699 0.00000 0.00000 0.00000 0.00000 2.74699 R13 2.45497 -0.00000 0.00001 -0.00000 0.00001 2.45497 R14 2.60340 -0.00001 0.00000 -0.00001 -0.00001 2.60339 R15 2.18746 -0.00005 0.00002 -0.00002 -0.00000 2.18745 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86529 -0.00001 -0.00001 -0.00001 -0.00002 2.86526 R19 2.05057 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06489 0.00000 0.00000 0.00000 0.00001 2.06490 R21 2.96365 0.00000 -0.00008 0.00001 -0.00006 2.96359 R22 2.77271 0.00000 0.00001 -0.00000 0.00000 2.77271 R23 2.79346 0.00000 -0.00001 0.00000 -0.00000 2.79346 R24 2.77524 0.00001 -0.00000 0.00002 0.00001 2.77525 R25 2.98675 -0.00000 0.00005 -0.00001 0.00004 2.98679 R26 2.54030 -0.00000 -0.00001 -0.00000 -0.00001 2.54029 R27 2.04343 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73254 -0.00000 0.00001 -0.00001 0.00001 2.73255 R29 2.54959 -0.00001 0.00000 -0.00000 -0.00000 2.54959 R30 2.05729 -0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52015 -0.00000 -0.00000 0.00000 0.00000 2.52015 R32 2.79169 -0.00000 -0.00001 -0.00001 -0.00002 2.79167 R33 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R34 2.57994 0.00000 -0.00000 0.00000 0.00000 2.57994 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64458 -0.00000 -0.00000 -0.00000 -0.00001 2.64457 R38 2.64306 -0.00001 -0.00001 -0.00001 -0.00002 2.64305 R39 2.61406 0.00001 0.00001 0.00000 0.00002 2.61407 R40 2.04779 0.00000 -0.00000 0.00000 -0.00000 2.04779 R41 2.64283 -0.00001 -0.00001 -0.00000 -0.00001 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64084 -0.00000 0.00000 -0.00000 0.00000 2.64084 R44 2.70924 0.00000 -0.00000 0.00000 -0.00000 2.70923 R45 2.61588 0.00001 0.00001 0.00000 0.00001 2.61590 R46 2.04818 -0.00000 -0.00001 0.00000 -0.00001 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55368 -0.00001 -0.00000 -0.00001 -0.00002 1.55366 A2 1.86984 0.00000 0.00002 -0.00002 0.00000 1.86985 A3 1.79682 -0.00001 -0.00003 0.00001 -0.00002 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90788 0.00000 0.00001 0.00000 0.00001 1.90789 A6 2.09485 0.00000 -0.00000 0.00001 0.00001 2.09486 A7 2.28034 -0.00001 -0.00000 -0.00002 -0.00002 2.28032 A8 1.95484 0.00000 0.00000 -0.00001 -0.00000 1.95483 A9 1.99785 0.00000 0.00001 -0.00001 0.00000 1.99786 A10 2.15946 -0.00000 -0.00002 -0.00000 -0.00002 2.15944 A11 2.12587 0.00000 0.00001 0.00001 0.00002 2.12589 A12 1.92601 0.00000 0.00001 -0.00001 0.00001 1.92602 A13 2.21206 -0.00000 0.00001 -0.00001 0.00000 2.21207 A14 2.14511 0.00000 -0.00002 0.00001 -0.00001 2.14510 A15 1.93098 0.00000 -0.00001 0.00000 -0.00001 1.93097 A16 1.88975 0.00000 -0.00000 -0.00000 -0.00000 1.88975 A17 1.90191 -0.00000 0.00001 -0.00001 -0.00000 1.90191 A18 1.96162 -0.00000 -0.00001 0.00000 -0.00001 1.96161 A19 1.87378 0.00000 0.00002 0.00001 0.00003 1.87381 A20 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97119 -0.00000 -0.00000 -0.00001 -0.00001 1.97118 A22 2.00485 0.00000 -0.00002 0.00003 0.00001 2.00486 A23 2.00665 -0.00000 0.00002 -0.00003 -0.00002 2.00664 A24 2.12694 0.00000 -0.00003 0.00002 -0.00001 2.12693 A25 2.10837 0.00000 0.00001 0.00000 0.00001 2.10839 A26 2.03151 0.00000 0.00004 -0.00000 0.00004 2.03155 A27 2.15132 0.00000 -0.00000 0.00001 0.00000 2.15133 A28 1.94716 -0.00000 -0.00001 0.00000 -0.00001 1.94715 A29 2.08076 0.00000 0.00001 -0.00000 0.00001 2.08077 A30 2.10285 0.00000 -0.00004 -0.00000 -0.00004 2.10281 A31 2.10018 0.00000 0.00001 0.00000 0.00001 2.10019 A32 2.08300 0.00000 -0.00001 0.00000 -0.00000 2.08300 A33 2.09992 -0.00000 -0.00000 -0.00001 -0.00001 2.09991 A34 2.10745 -0.00001 -0.00001 -0.00001 -0.00001 2.10744 A35 2.07235 0.00001 0.00002 0.00000 0.00003 2.07237 A36 2.08708 0.00000 -0.00002 0.00000 -0.00002 2.08706 A37 2.03528 -0.00000 -0.00000 -0.00000 -0.00001 2.03527 A38 2.06130 0.00001 0.00001 0.00001 0.00002 2.06132 A39 2.17186 -0.00000 -0.00001 -0.00001 -0.00002 2.17184 A40 2.12731 0.00001 -0.00002 0.00001 -0.00000 2.12731 A41 2.05328 0.00001 -0.00001 0.00000 -0.00000 2.05327 A42 2.11322 0.00000 0.00001 0.00000 0.00001 2.11323 A43 2.10927 -0.00001 0.00000 -0.00001 -0.00001 2.10927 A44 2.18932 0.00000 0.00003 -0.00001 0.00002 2.18933 A45 2.02625 -0.00000 0.00000 -0.00000 0.00000 2.02625 A46 2.14633 -0.00000 0.00002 0.00000 0.00002 2.14635 A47 1.92970 -0.00000 -0.00002 -0.00001 -0.00003 1.92967 A48 1.94086 0.00000 -0.00001 0.00001 0.00001 1.94086 A49 1.98895 0.00000 -0.00001 0.00001 0.00001 1.98896 A50 2.19488 0.00000 0.00002 -0.00001 0.00001 2.19488 A51 2.09907 -0.00000 -0.00001 -0.00000 -0.00002 2.09906 A52 1.93379 0.00001 0.00001 0.00001 0.00002 1.93381 A53 2.10022 -0.00001 -0.00002 -0.00001 -0.00003 2.10019 A54 2.24916 0.00000 0.00000 0.00000 0.00001 2.24916 A55 1.99347 -0.00000 -0.00001 -0.00001 -0.00001 1.99346 A56 2.07774 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21198 0.00000 0.00000 0.00001 0.00001 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00001 2.12016 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07436 -0.00000 -0.00000 -0.00000 -0.00001 2.07435 A61 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A62 2.10159 -0.00000 0.00001 -0.00000 0.00000 2.10159 A63 2.07287 -0.00000 -0.00001 -0.00000 -0.00001 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 -0.00000 0.00000 -0.00000 2.09873 A66 2.09417 -0.00000 0.00001 -0.00000 0.00000 2.09418 A67 2.09404 -0.00000 0.00001 -0.00001 0.00000 2.09404 A68 2.09389 0.00000 -0.00000 0.00001 0.00000 2.09389 A69 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A70 2.09014 0.00000 -0.00001 0.00000 -0.00001 2.09013 A71 2.09374 -0.00000 0.00001 -0.00000 0.00000 2.09374 A72 2.09931 0.00000 0.00000 -0.00000 0.00000 2.09931 A73 2.10883 0.00000 0.00001 0.00000 0.00001 2.10884 A74 2.07649 -0.00000 -0.00000 -0.00000 -0.00000 2.07649 A75 2.09786 -0.00000 -0.00001 0.00000 -0.00001 2.09785 A76 3.14162 -0.00000 0.00005 -0.00003 0.00002 3.14164 A77 3.14187 -0.00000 0.00004 -0.00009 -0.00005 3.14182 D1 0.00917 0.00000 -0.00017 0.00018 0.00001 0.00918 D2 3.12509 0.00000 -0.00007 0.00012 0.00004 3.12514 D3 -0.00785 -0.00000 0.00019 -0.00018 0.00001 -0.00784 D4 3.13974 0.00000 0.00020 -0.00007 0.00013 3.13988 D5 -0.81279 -0.00000 -0.00000 -0.00011 -0.00011 -0.81290 D6 1.73361 -0.00000 -0.00009 -0.00005 -0.00013 1.73348 D7 2.95460 -0.00000 -0.00005 -0.00005 -0.00010 2.95450 D8 -0.00823 0.00000 -0.00003 0.00006 0.00003 -0.00820 D9 3.13399 0.00000 -0.00005 0.00004 -0.00000 3.13398 D10 0.00774 -0.00000 0.00010 -0.00013 -0.00003 0.00772 D11 -3.13201 0.00000 -0.00000 0.00002 0.00002 -3.13199 D12 -0.00005 -0.00000 0.00011 -0.00011 0.00000 -0.00005 D13 3.12624 0.00000 0.00013 -0.00003 0.00011 3.12635 D14 0.00524 -0.00000 -0.00005 0.00003 -0.00002 0.00522 D15 -3.13696 0.00000 -0.00003 0.00005 0.00001 -3.13695 D16 -0.00512 0.00000 -0.00014 0.00016 0.00002 -0.00510 D17 3.13471 -0.00000 -0.00004 0.00002 -0.00002 3.13469 D18 -3.12925 0.00000 -0.00016 0.00006 -0.00010 -3.12936 D19 0.01058 -0.00000 -0.00007 -0.00008 -0.00015 0.01044 D20 -0.87144 0.00000 0.00003 0.00007 0.00010 -0.87134 D21 -3.02827 0.00000 0.00005 0.00007 0.00012 -3.02814 D22 1.18481 0.00000 0.00005 0.00008 0.00013 1.18494 D23 2.25112 0.00000 0.00006 0.00018 0.00024 2.25136 D24 0.09429 0.00000 0.00008 0.00017 0.00026 0.09455 D25 -1.97581 0.00000 0.00008 0.00018 0.00026 -1.97555 D26 -0.00780 -0.00000 0.00011 -0.00014 -0.00003 -0.00782 D27 -3.12527 -0.00000 0.00002 -0.00008 -0.00006 -3.12533 D28 0.00154 0.00000 0.00004 -0.00000 0.00003 0.00158 D29 -3.14051 0.00000 -0.00008 0.00005 -0.00003 -3.14055 D30 1.15014 0.00000 -0.00002 0.00006 0.00004 1.15019 D31 -1.34928 -0.00000 0.00007 -0.00001 0.00006 -1.34922 D32 -2.65786 -0.00000 0.00003 -0.00001 0.00002 -2.65784 D33 -3.01823 0.00000 -0.00003 0.00006 0.00003 -3.01820 D34 0.76553 -0.00000 0.00005 -0.00001 0.00004 0.76557 D35 -0.54305 -0.00000 0.00001 -0.00001 -0.00000 -0.54305 D36 -0.92325 0.00000 -0.00003 0.00007 0.00004 -0.92321 D37 2.86052 0.00000 0.00006 -0.00000 0.00005 2.86057 D38 1.55194 -0.00000 0.00002 -0.00001 0.00001 1.55195 D39 -0.03800 -0.00000 0.00005 -0.00005 -0.00000 -0.03800 D40 -2.56372 -0.00000 0.00000 -0.00007 -0.00006 -2.56379 D41 2.45013 -0.00000 -0.00003 0.00001 -0.00002 2.45011 D42 -0.07560 -0.00000 -0.00008 -0.00000 -0.00008 -0.07568 D43 0.10071 -0.00000 0.00001 -0.00004 -0.00003 0.10068 D44 2.67411 0.00000 0.00007 -0.00004 0.00003 2.67414 D45 -2.36192 0.00000 -0.00003 0.00003 -0.00000 -2.36192 D46 0.21148 0.00000 0.00002 0.00003 0.00006 0.21153 D47 -2.85193 0.00000 -0.00010 0.00001 -0.00009 -2.85202 D48 0.30410 0.00000 -0.00012 0.00000 -0.00012 0.30398 D49 -0.25647 -0.00000 -0.00005 0.00002 -0.00003 -0.25650 D50 2.89957 -0.00000 -0.00008 0.00002 -0.00006 2.89950 D51 2.32286 -0.00000 -0.00013 0.00001 -0.00012 2.32274 D52 -0.80430 -0.00000 -0.00015 0.00001 -0.00014 -0.80444 D53 0.02905 -0.00000 0.00009 -0.00000 0.00009 0.02914 D54 3.04143 -0.00000 0.00011 -0.00002 0.00009 3.04151 D55 -2.52253 -0.00000 0.00003 -0.00001 0.00002 -2.52251 D56 0.48985 -0.00000 0.00004 -0.00003 0.00001 0.48987 D57 1.18939 0.00000 0.00009 -0.00000 0.00008 1.18948 D58 -2.08141 -0.00000 0.00010 -0.00002 0.00008 -2.08133 D59 -0.21541 -0.00000 0.00004 0.00001 0.00005 -0.21536 D60 -2.56702 0.00000 0.00006 0.00000 0.00006 -2.56696 D61 2.31319 -0.00000 -0.00003 0.00000 -0.00003 2.31316 D62 -0.03843 -0.00000 -0.00001 -0.00001 -0.00002 -0.03845 D63 3.13300 0.00000 0.00002 -0.00000 0.00002 3.13301 D64 -0.20411 -0.00000 0.00001 -0.00001 0.00000 -0.20410 D65 -0.02318 0.00000 0.00004 0.00000 0.00004 -0.02313 D66 2.92291 -0.00000 0.00003 -0.00000 0.00003 2.92294 D67 -2.84958 -0.00000 0.00005 -0.00001 0.00004 -2.84954 D68 0.46743 0.00000 0.00006 0.00001 0.00007 0.46750 D69 0.48359 0.00000 0.00006 -0.00000 0.00006 0.48365 D70 -2.48259 0.00000 0.00007 0.00001 0.00009 -2.48250 D71 -0.25646 -0.00000 -0.00008 -0.00001 -0.00009 -0.25655 D72 2.69737 -0.00000 -0.00009 -0.00002 -0.00011 2.69726 D73 2.76808 0.00000 0.00004 0.00000 0.00004 2.76813 D74 -0.23984 0.00000 0.00002 0.00002 0.00005 -0.23979 D75 -0.09086 0.00000 -0.00024 0.00015 -0.00009 -0.09095 D76 3.02357 0.00000 -0.00014 0.00008 -0.00006 3.02351 D77 1.24835 0.00000 -0.00027 0.00015 -0.00012 1.24823 D78 -1.92041 0.00000 -0.00017 0.00008 -0.00009 -1.92050 D79 -2.68754 0.00000 -0.00030 0.00015 -0.00015 -2.68768 D80 0.42689 0.00000 -0.00019 0.00008 -0.00011 0.42678 D81 0.00539 -0.00000 -0.00017 0.00014 -0.00003 0.00536 D82 -3.13570 -0.00000 -0.00004 0.00009 0.00005 -3.13565 D83 3.14033 -0.00000 -0.00019 0.00002 -0.00016 3.14017 D84 -0.00076 -0.00000 -0.00006 -0.00003 -0.00009 -0.00085 D85 -3.13905 -0.00000 -0.00121 -0.00010 -0.00131 -3.14036 D86 0.00254 -0.00000 -0.00122 -0.00009 -0.00131 0.00123 D87 0.00202 -0.00000 -0.00135 -0.00004 -0.00138 0.00063 D88 -3.13957 -0.00000 -0.00135 -0.00004 -0.00139 -3.14096 D89 -3.14130 -0.00000 -0.00007 -0.00000 -0.00008 -3.14138 D90 0.00064 -0.00000 -0.00015 -0.00001 -0.00016 0.00048 D91 0.00029 -0.00000 -0.00007 -0.00001 -0.00007 0.00021 D92 -3.14096 -0.00000 -0.00015 -0.00001 -0.00016 -3.14111 D93 3.14159 0.00000 0.00006 0.00000 0.00006 -3.14153 D94 -0.00007 0.00000 0.00006 0.00000 0.00006 -0.00001 D95 0.00000 0.00000 0.00005 0.00000 0.00006 0.00006 D96 3.14153 0.00000 0.00005 0.00000 0.00005 3.14158 D97 -0.00032 0.00000 0.00004 0.00000 0.00004 -0.00028 D98 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14093 0.00000 0.00011 0.00001 0.00012 3.14105 D100 -0.00045 0.00000 0.00007 0.00000 0.00008 -0.00037 D101 0.00007 0.00000 0.00001 0.00000 0.00002 0.00008 D102 -3.14128 0.00000 -0.00001 0.00000 -0.00000 -3.14128 D103 3.14144 0.00000 0.00005 0.00000 0.00006 3.14150 D104 0.00010 0.00000 0.00003 0.00000 0.00004 0.00013 D105 0.00021 -0.00000 -0.00003 -0.00001 -0.00003 0.00018 D106 -3.14155 -0.00000 -0.00002 -0.00000 -0.00002 -3.14157 D107 3.14156 -0.00000 -0.00001 -0.00001 -0.00001 3.14155 D108 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D109 -0.00025 0.00000 -0.00001 0.00000 -0.00000 -0.00025 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14152 -0.00000 -0.00002 -0.00000 -0.00002 3.14150 D112 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004544 0.000006 NO RMS Displacement 0.000808 0.000004 NO Predicted change in Energy=-9.204582D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732858 5.276004 7.319273 2 9 0 -1.123357 7.878872 3.770996 3 9 0 3.835537 9.718602 3.963828 4 8 0 3.138826 5.677155 4.877571 5 1 0 3.375938 5.429520 3.957863 6 7 0 5.317036 7.407503 0.969483 7 7 0 4.494340 6.002180 2.518702 8 7 0 4.996680 7.112981 3.110084 9 7 0 2.017255 7.547285 8.472006 10 7 0 -0.448773 9.374567 15.437422 11 6 0 4.706794 6.228995 1.236802 12 6 0 5.477356 7.936803 2.169500 13 6 0 4.934277 7.259235 4.555007 14 6 0 3.530659 6.986767 5.059564 15 6 0 2.381136 8.044497 4.920808 16 6 0 1.045024 7.520481 4.566705 17 6 0 0.091737 8.348139 4.104886 18 6 0 0.284644 9.778538 4.192482 19 6 0 1.560172 10.218108 4.182231 20 6 0 2.590306 9.395806 4.385082 21 6 0 3.040054 7.614609 6.291621 22 6 0 2.290709 6.927568 7.363459 23 6 0 1.089851 5.482041 8.895702 24 6 0 1.333296 6.743532 9.357511 25 6 0 0.942658 7.293467 10.668760 26 6 0 0.248162 6.521835 11.607221 27 6 0 -0.111847 7.051614 12.833298 28 6 0 0.220819 8.374271 13.142764 29 6 0 0.914411 9.155380 12.214473 30 6 0 1.269273 8.614829 10.990510 31 6 0 -0.149768 8.927722 14.412313 32 1 0 4.411497 5.520220 0.476466 33 1 0 5.924415 8.892512 2.399540 34 1 0 0.837705 6.467046 4.695510 35 1 0 -0.578494 10.399007 4.427465 36 1 0 3.647324 8.419624 6.691449 37 1 0 0.579948 4.667338 9.387279 38 1 0 -0.017336 5.495087 11.384543 39 1 0 -0.649635 6.445740 13.553112 40 1 0 1.172100 10.180395 12.454611 41 1 0 1.806479 9.213500 10.266052 42 1 0 5.279583 8.255481 4.811402 43 1 0 5.595353 6.521142 5.015642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246251 0.000000 3 F 5.951214 5.292676 0.000000 4 O 2.845975 4.923237 4.201622 0.000000 5 H 3.744644 5.126197 4.313640 0.981533 0.000000 6 N 7.596673 7.039128 4.062280 4.797067 4.075621 7 N 5.585570 6.053820 4.041559 2.739949 1.910483 8 N 5.634208 6.203084 2.977649 2.938917 2.485875 9 N 2.562887 5.663293 5.323950 4.204197 5.168020 10 N 9.352116 11.781242 12.252226 11.749561 12.726825 11 C 6.837319 6.567716 4.513658 4.002280 3.132812 12 C 6.900817 6.792463 3.014961 4.231829 3.728360 13 C 4.671558 6.139508 2.757755 2.414678 2.476460 14 C 3.356350 4.910817 2.959141 1.379035 1.913818 15 C 3.719873 3.692014 2.415310 2.486016 2.958885 16 C 3.617654 2.337407 3.603077 2.806866 3.189979 17 C 4.739575 1.344674 3.989249 4.125039 4.396127 18 C 5.669828 2.401843 3.558752 5.043515 5.340889 19 C 5.856213 3.583639 2.339763 4.857561 5.126199 20 C 5.130054 4.058261 1.353608 3.791013 4.065852 21 C 2.869478 4.874154 3.237005 2.400630 3.214632 22 C 1.743792 5.046445 4.661959 2.909033 3.875558 23 C 1.714945 6.075005 7.057664 4.514614 5.441618 24 C 2.543168 6.207519 6.648615 4.946409 5.920744 25 C 3.989190 7.224282 7.694553 6.401053 7.377756 26 C 4.705625 8.070256 9.028291 7.372761 8.335994 27 C 6.079490 9.156026 10.067878 8.703425 9.673116 28 C 6.767464 9.480626 9.956219 9.170748 10.148337 29 C 6.299397 8.779196 8.770596 8.418801 9.386840 30 C 4.984038 7.641183 7.561633 7.035138 8.002646 31 C 8.196983 10.737112 11.210664 10.596808 11.574262 32 H 7.352467 6.859430 5.488154 4.584109 3.633282 33 H 7.406217 7.251168 2.737304 4.923277 4.573337 34 H 3.017285 2.587227 4.482742 2.439719 2.839579 35 H 6.320606 2.660622 4.490165 6.026355 6.368191 36 H 3.733857 5.619685 3.026993 3.327139 4.060401 37 H 2.444653 6.690130 8.094935 5.282524 6.154433 38 H 4.431433 8.054303 9.367483 7.234307 8.165426 39 H 6.775345 9.897882 11.080739 9.497798 10.454986 40 H 7.123145 9.272071 8.910699 9.030987 9.981104 41 H 4.918618 7.249201 6.640048 6.581536 7.521632 42 H 5.267444 6.497839 2.223594 3.351863 3.512612 43 H 4.666471 6.966609 3.798292 2.601135 2.690044 6 7 8 9 10 6 N 0.000000 7 N 2.247630 0.000000 8 N 2.184386 1.354974 0.000000 9 N 8.197313 6.630620 6.149456 0.000000 10 N 15.698253 14.237299 13.664956 7.611654 0.000000 11 C 1.353785 1.319033 2.091566 7.830688 15.431529 12 C 1.321326 2.197960 1.339563 7.200389 14.602189 13 C 3.608943 2.433160 1.453646 4.892328 12.323913 14 C 4.482959 2.890341 2.442462 3.774829 11.368263 15 C 4.963692 3.795629 3.314742 3.604253 10.971630 16 C 5.585952 4.289212 4.231240 4.024590 11.128412 17 C 6.165979 5.234732 5.154970 4.839497 11.391755 18 C 6.429191 5.897792 5.520875 5.127842 11.276071 19 C 5.686411 5.399140 4.754040 5.073893 11.464151 20 C 4.801533 4.315717 3.553526 4.521987 11.462577 21 C 5.792468 4.353136 3.768580 2.409301 9.945604 22 C 7.090269 5.402222 5.044587 1.299116 8.870256 23 C 9.187025 7.247566 7.169146 2.303221 7.766159 24 C 9.309675 7.570410 7.251705 1.377657 6.860279 25 C 10.640684 8.983613 8.579117 2.458639 5.385833 26 C 11.816909 10.044961 9.751883 3.743101 4.826411 27 C 13.051801 11.345006 10.983702 4.878486 3.505865 28 C 13.232341 11.694464 11.182772 5.072186 2.591216 29 C 12.201966 10.805857 10.184607 4.219988 3.506239 30 C 10.874879 9.433902 8.845916 2.835840 4.827413 31 C 14.591322 13.099027 12.550681 6.472158 1.157551 32 H 2.150558 2.099971 3.132933 8.588950 16.195939 33 H 2.149238 3.226969 2.128918 7.345092 14.520202 34 H 5.901876 4.280838 4.497542 4.101241 11.202561 35 H 7.460832 6.979191 6.604243 5.588251 11.058276 36 H 6.045925 4.896252 4.044039 2.566805 9.704741 37 H 10.040309 8.017582 8.055550 3.346292 7.734371 38 H 11.856911 9.960698 9.809415 4.102919 5.626929 39 H 13.959723 12.182587 11.890455 5.843230 3.488409 40 H 12.521086 11.279053 10.552565 4.848577 3.489091 41 H 10.100090 8.806736 8.111562 2.457498 5.644039 42 H 3.934566 3.309145 2.068773 4.954226 12.123478 43 H 4.151445 2.777816 2.083227 5.079587 12.380912 11 12 13 14 15 11 C 0.000000 12 C 2.092916 0.000000 13 C 3.481899 2.538637 0.000000 14 C 4.070752 3.611740 1.516232 0.000000 15 C 4.719812 4.143413 2.696104 1.568263 0.000000 16 C 5.115149 5.056232 3.898035 2.589622 1.478234 17 C 5.832275 5.737579 4.983826 3.819807 2.449342 18 C 6.394584 5.869301 5.300698 4.368344 2.816493 19 C 5.872801 4.959815 4.503163 3.885111 2.438044 20 C 4.941647 3.920785 3.176163 2.672575 1.468600 21 C 5.499922 4.799597 2.594263 1.467257 1.580540 22 C 6.622793 6.176608 3.871157 2.617043 2.687425 23 C 8.502879 8.397490 6.064624 4.789331 4.902385 24 C 8.808584 8.382400 6.024704 4.833210 4.740761 25 C 10.210957 9.654780 7.301518 6.185054 5.972622 26 C 11.292065 10.881965 8.499244 7.339125 7.181657 27 C 12.584701 12.072254 9.697246 8.585045 8.355135 28 C 12.902639 12.175183 9.859491 8.844113 8.507426 29 C 11.977277 11.099859 8.855626 7.920881 7.522161 30 C 10.613367 9.796831 7.528983 6.552905 6.196999 31 C 14.299069 13.510474 11.215964 10.236540 9.862770 32 H 1.080590 3.137243 4.464524 4.891976 5.499684 33 H 3.151012 1.079888 2.879931 4.054338 4.430659 34 H 5.195111 5.483363 4.174830 2.766703 2.218398 35 H 7.450073 6.916225 6.345477 5.378482 3.813989 36 H 5.972813 4.902055 2.750842 2.174796 2.208874 37 H 9.268220 9.315060 7.002069 5.728487 5.882079 38 H 11.217516 11.003210 8.618193 7.403968 7.350649 39 H 13.432415 13.013451 10.621099 9.481979 9.287533 40 H 12.407532 11.373321 9.224473 8.393377 7.923511 41 H 9.942155 8.981060 6.798405 5.919345 5.501676 42 H 4.148794 2.668391 1.085118 2.174846 2.908174 43 H 3.892880 3.180966 1.092697 2.117002 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344266 0.000000 18 C 2.411854 1.446004 0.000000 19 C 2.773155 2.378879 1.349184 0.000000 20 C 2.436745 2.723777 2.345134 1.333605 0.000000 21 C 2.639004 3.743321 4.084270 3.663029 2.647608 22 C 3.118511 4.179928 4.712475 4.634819 3.879779 23 C 4.785129 5.671213 6.420943 6.698382 6.157483 24 C 4.861951 5.630835 6.081814 6.237601 5.774052 25 C 6.107134 6.702301 6.967836 7.142121 6.827823 26 C 7.155497 7.723010 8.098506 8.397278 8.118167 27 C 8.360307 8.826528 9.069566 9.362867 9.174378 28 C 8.657775 9.038838 9.060000 9.245797 9.129896 29 C 7.821657 8.191083 8.070767 8.127934 8.010355 30 C 6.520210 6.990674 6.966842 7.000556 6.781351 31 C 10.017177 10.326533 10.264382 10.451964 10.405405 32 H 5.662530 6.310539 6.998069 6.628190 5.797774 33 H 5.512488 6.101203 5.983869 4.897122 3.913051 34 H 1.081341 2.108037 3.394834 3.854333 3.427187 35 H 3.307735 2.181588 1.088672 2.160268 3.324079 36 H 3.477781 4.397456 4.404441 3.726516 2.718372 37 H 5.620913 6.456805 7.293661 7.672315 7.170908 38 H 7.191227 7.819540 8.376448 8.756069 8.426616 39 H 9.207738 9.666319 9.980071 10.340571 10.161342 40 H 8.325284 8.616394 8.319366 8.281563 8.230686 41 H 5.994054 6.453615 6.286772 6.171124 5.935775 42 H 4.304833 5.236554 5.258533 4.252266 2.951999 43 H 4.680355 5.870025 6.284254 5.535776 4.206139 21 22 23 24 25 21 C 0.000000 22 C 1.477288 0.000000 23 C 3.890035 2.424742 0.000000 24 C 3.615450 2.219629 1.365245 0.000000 25 C 4.864313 3.588333 2.539028 1.474584 0.000000 26 C 6.102820 4.727169 3.023565 2.507560 1.399446 27 C 7.283198 5.975517 4.405939 3.776830 2.419855 28 C 7.447371 6.306961 5.211310 4.269081 2.794617 29 C 6.478620 5.512684 4.953629 3.762274 2.420072 30 C 5.120123 4.128641 3.772899 2.484458 1.398641 31 C 8.822973 7.722880 6.621357 5.702735 4.228282 32 H 6.331142 7.342278 9.050875 9.478649 10.911467 33 H 5.010076 6.457965 8.786605 8.608707 9.785440 34 H 2.952087 3.072662 4.321507 4.696414 6.031061 35 H 4.931718 5.376177 6.850187 6.428281 7.135267 36 H 1.084752 2.125614 4.475354 3.907928 4.939884 37 H 4.931697 3.482986 1.079533 2.208847 2.944539 38 H 6.306969 4.852648 2.724035 2.737093 2.160580 39 H 8.228567 6.869467 5.064187 4.650135 3.401988 40 H 6.932168 6.144266 5.894670 4.629259 3.402391 41 H 4.458056 3.726259 4.039208 2.673965 2.143568 42 H 2.759937 4.148460 6.475132 6.206955 7.351397 43 H 3.058324 4.074077 6.036070 6.088219 7.362187 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406275 1.398520 0.000000 29 C 2.783560 2.421153 1.397471 0.000000 30 C 2.409071 2.783343 2.406101 1.384272 0.000000 31 C 3.716878 2.452449 1.433665 2.452510 3.717568 32 H 11.926035 13.247533 13.643406 12.775947 11.401548 33 H 11.073451 12.193796 12.174417 11.022801 9.775081 34 H 6.937024 8.213827 8.681829 7.985477 6.665301 35 H 8.201507 9.059847 8.983034 8.025763 7.047772 36 H 6.270624 7.329743 7.304962 6.205961 4.916824 37 H 2.911594 4.247163 5.289045 5.314830 4.316040 38 H 1.083644 2.128520 3.381975 3.867129 3.397560 39 H 2.144370 1.083712 2.155297 3.402990 3.867051 40 H 3.867402 3.403116 2.154200 1.083848 2.145701 41 H 3.387056 3.865809 3.390295 2.143714 1.082514 42 H 8.631563 9.740002 9.747656 8.641181 7.375167 43 H 8.487718 9.693775 9.918156 8.981848 7.667955 31 32 33 34 35 31 C 0.000000 32 H 15.054038 0.000000 33 H 13.461190 4.166472 0.000000 34 H 10.072055 5.609706 6.085144 0.000000 35 H 10.101765 8.019537 6.976376 4.187814 0.000000 36 H 8.619038 6.900472 4.881520 3.961097 5.186629 37 H 6.628297 9.737083 9.759299 5.031708 7.667710 38 H 4.579073 11.772908 11.295006 6.813146 8.530197 39 H 2.673636 14.052413 13.176000 8.981634 9.945391 40 H 2.673784 13.254694 11.195874 8.608393 8.218725 41 H 4.593479 10.782506 8.884955 6.285894 6.417369 42 H 11.050215 5.198740 2.576565 4.789803 6.249734 43 H 11.273662 4.796612 3.546218 4.768713 7.314382 36 37 38 39 40 36 H 0.000000 37 H 5.545805 0.000000 38 H 6.633837 2.242985 0.000000 39 H 8.333217 4.693479 2.450762 0.000000 40 H 6.514683 6.336637 4.950951 4.298031 0.000000 41 H 4.098383 4.790011 4.289979 4.949521 2.475301 42 H 2.495153 7.476630 8.881628 10.716729 8.887933 43 H 3.194898 6.906670 8.550905 10.577993 9.396465 41 42 43 41 H 0.000000 42 H 6.537083 0.000000 43 H 7.012215 1.774643 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202421 0.0637672 0.0616405 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4415902004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000969 -0.000769 0.000507 Rot= 1.000000 0.000016 -0.000007 -0.000040 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1155 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1155 225. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959272 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002069 0.000002661 -0.000002058 2 9 -0.000004330 -0.000001194 -0.000002036 3 9 -0.000007048 0.000001338 0.000003355 4 8 -0.000000640 -0.000001980 0.000010338 5 1 -0.000000774 0.000001112 -0.000007078 6 7 -0.000002382 -0.000004321 -0.000002360 7 7 0.000003452 -0.000000455 0.000000646 8 7 -0.000005650 -0.000001814 -0.000005520 9 7 -0.000004135 -0.000003112 -0.000002858 10 7 0.000010059 -0.000020822 -0.000039798 11 6 0.000000516 0.000005562 -0.000001137 12 6 0.000007539 -0.000004867 0.000011654 13 6 -0.000003643 -0.000004306 0.000005979 14 6 0.000006790 0.000005446 -0.000008960 15 6 -0.000003934 -0.000005532 0.000015728 16 6 -0.000001535 -0.000002151 -0.000001606 17 6 0.000010266 0.000008858 0.000001150 18 6 0.000000708 0.000002500 -0.000001749 19 6 -0.000004119 -0.000015330 0.000003049 20 6 0.000014067 0.000019542 -0.000009430 21 6 -0.000004794 -0.000002290 -0.000002553 22 6 -0.000002227 -0.000000409 0.000001190 23 6 -0.000001077 0.000002296 0.000002789 24 6 0.000000002 0.000000666 -0.000000664 25 6 -0.000000188 0.000000990 0.000000383 26 6 -0.000001067 0.000003322 0.000000007 27 6 0.000001978 0.000002038 -0.000005233 28 6 -0.000002466 -0.000003958 0.000001111 29 6 -0.000002018 -0.000004597 0.000000781 30 6 0.000000160 -0.000003869 -0.000001235 31 6 -0.000010734 0.000024421 0.000041662 32 1 0.000000691 0.000000899 -0.000001771 33 1 0.000000954 0.000000894 -0.000002852 34 1 -0.000001120 0.000000611 0.000000269 35 1 0.000003282 0.000004060 0.000001062 36 1 0.000003198 -0.000000011 -0.000000712 37 1 -0.000001757 -0.000001755 -0.000000792 38 1 -0.000002321 -0.000001909 -0.000002043 39 1 -0.000002206 -0.000000379 0.000000587 40 1 0.000000172 0.000000286 0.000001061 41 1 0.000000464 0.000000078 -0.000000521 42 1 0.000000061 -0.000000781 0.000000012 43 1 0.000003735 -0.000001733 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041662 RMS 0.000007443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045752 RMS 0.000003889 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.27D-08 DEPred=-9.20D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.84D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00062 0.00179 0.00391 0.01039 0.01061 Eigenvalues --- 0.01314 0.01459 0.01529 0.01734 0.01804 Eigenvalues --- 0.01854 0.01886 0.01954 0.02095 0.02103 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02226 0.02235 0.02239 0.02334 0.02398 Eigenvalues --- 0.02424 0.02476 0.02517 0.02539 0.02618 Eigenvalues --- 0.03018 0.03516 0.03941 0.04713 0.05251 Eigenvalues --- 0.05414 0.05599 0.05841 0.06544 0.06728 Eigenvalues --- 0.08723 0.08882 0.09266 0.10786 0.12473 Eigenvalues --- 0.13007 0.15232 0.15856 0.15977 0.16000 Eigenvalues --- 0.16001 0.16007 0.16009 0.16072 0.16159 Eigenvalues --- 0.16726 0.17951 0.18020 0.20366 0.21247 Eigenvalues --- 0.22036 0.22789 0.22919 0.23341 0.23592 Eigenvalues --- 0.24000 0.24139 0.24361 0.24753 0.24997 Eigenvalues --- 0.25036 0.25625 0.25887 0.25982 0.28293 Eigenvalues --- 0.29114 0.30180 0.30911 0.31742 0.32913 Eigenvalues --- 0.33303 0.33405 0.34435 0.35001 0.35178 Eigenvalues --- 0.35266 0.35316 0.35321 0.35421 0.35476 Eigenvalues --- 0.35479 0.35594 0.35709 0.35822 0.35951 Eigenvalues --- 0.35967 0.36260 0.36418 0.40396 0.42176 Eigenvalues --- 0.42753 0.43986 0.45843 0.46213 0.46496 Eigenvalues --- 0.46936 0.47953 0.48455 0.49482 0.49667 Eigenvalues --- 0.49989 0.51114 0.51738 0.52614 0.54646 Eigenvalues --- 0.55410 0.56296 0.58598 0.60420 0.62849 Eigenvalues --- 0.65107 0.69436 1.47653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.22851953D-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: 1.80111 -0.80111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060016 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29529 -0.00000 0.00001 -0.00001 0.00000 3.29529 R2 3.24078 0.00000 -0.00001 0.00001 -0.00000 3.24078 R3 2.54106 0.00001 0.00001 0.00000 0.00001 2.54108 R4 2.55795 -0.00001 -0.00001 -0.00001 -0.00002 2.55793 R5 1.85483 0.00001 -0.00002 0.00001 -0.00001 1.85482 R6 2.60600 0.00000 0.00003 -0.00000 0.00003 2.60603 R7 2.55828 -0.00001 0.00002 -0.00001 0.00001 2.55829 R8 2.49694 0.00000 0.00002 -0.00000 0.00001 2.49696 R9 2.56053 -0.00000 -0.00001 -0.00000 -0.00001 2.56052 R10 2.49261 0.00000 -0.00001 0.00000 -0.00000 2.49261 R11 2.53141 -0.00000 -0.00002 0.00000 -0.00002 2.53139 R12 2.74699 0.00000 0.00000 0.00001 0.00001 2.74700 R13 2.45497 -0.00000 0.00000 -0.00000 0.00000 2.45498 R14 2.60339 -0.00000 -0.00001 0.00000 -0.00001 2.60339 R15 2.18745 -0.00005 -0.00000 -0.00002 -0.00002 2.18743 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86526 -0.00000 -0.00002 -0.00000 -0.00002 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06490 0.00000 0.00000 0.00000 0.00001 2.06491 R21 2.96359 0.00001 -0.00005 -0.00002 -0.00007 2.96352 R22 2.77271 0.00000 0.00000 0.00001 0.00002 2.77273 R23 2.79346 0.00000 -0.00000 0.00002 0.00002 2.79347 R24 2.77525 0.00001 0.00001 0.00003 0.00004 2.77529 R25 2.98679 -0.00001 0.00003 -0.00002 0.00001 2.98680 R26 2.54029 0.00000 -0.00001 -0.00000 -0.00001 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73255 -0.00000 0.00001 0.00000 0.00001 2.73256 R29 2.54959 -0.00001 -0.00000 -0.00002 -0.00002 2.54957 R30 2.05729 0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52015 -0.00001 0.00000 -0.00002 -0.00002 2.52013 R32 2.79167 -0.00000 -0.00001 0.00001 -0.00001 2.79166 R33 2.04988 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57994 -0.00000 0.00000 -0.00000 -0.00000 2.57994 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 -0.00000 -0.00001 2.64456 R38 2.64305 -0.00000 -0.00001 -0.00000 -0.00001 2.64303 R39 2.61407 -0.00000 0.00001 -0.00000 0.00001 2.61408 R40 2.04779 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00001 0.00000 -0.00001 2.64281 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64084 -0.00000 0.00000 -0.00000 -0.00000 2.64084 R44 2.70923 0.00000 -0.00000 0.00001 0.00000 2.70924 R45 2.61590 0.00000 0.00001 -0.00000 0.00001 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04817 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00001 0.00001 -0.00000 1.55366 A2 1.86985 -0.00000 0.00000 -0.00003 -0.00002 1.86982 A3 1.79679 0.00000 -0.00002 -0.00000 -0.00002 1.79677 A4 1.79618 -0.00000 0.00000 -0.00001 -0.00001 1.79618 A5 1.90789 -0.00000 0.00001 -0.00000 0.00001 1.90789 A6 2.09486 0.00001 0.00001 0.00002 0.00002 2.09488 A7 2.28032 -0.00000 -0.00001 -0.00002 -0.00003 2.28029 A8 1.95483 0.00000 -0.00000 0.00001 0.00001 1.95484 A9 1.99786 0.00000 0.00000 0.00001 0.00001 1.99787 A10 2.15944 -0.00000 -0.00002 -0.00001 -0.00002 2.15942 A11 2.12589 0.00000 0.00001 -0.00000 0.00001 2.12590 A12 1.92602 0.00000 0.00000 0.00000 0.00001 1.92603 A13 2.21207 -0.00000 0.00000 -0.00002 -0.00002 2.21205 A14 2.14510 0.00000 -0.00001 0.00002 0.00001 2.14511 A15 1.93097 0.00001 -0.00001 0.00002 0.00001 1.93097 A16 1.88975 -0.00000 -0.00000 -0.00002 -0.00002 1.88973 A17 1.90191 -0.00000 -0.00000 0.00000 -0.00000 1.90191 A18 1.96161 -0.00000 -0.00001 -0.00001 -0.00002 1.96159 A19 1.87381 -0.00000 0.00002 0.00001 0.00003 1.87384 A20 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97118 -0.00000 -0.00001 -0.00000 -0.00001 1.97117 A22 2.00486 -0.00000 0.00001 -0.00001 -0.00000 2.00486 A23 2.00664 -0.00000 -0.00001 0.00000 -0.00001 2.00662 A24 2.12693 0.00001 -0.00001 0.00003 0.00002 2.12695 A25 2.10839 0.00000 0.00001 -0.00001 0.00000 2.10839 A26 2.03155 -0.00000 0.00003 -0.00000 0.00003 2.03158 A27 2.15133 0.00000 0.00000 0.00000 0.00000 2.15133 A28 1.94715 -0.00000 -0.00001 -0.00001 -0.00002 1.94713 A29 2.08077 -0.00000 0.00001 -0.00001 0.00000 2.08077 A30 2.10281 0.00000 -0.00003 0.00002 -0.00002 2.10279 A31 2.10019 -0.00000 0.00001 -0.00000 0.00001 2.10020 A32 2.08300 0.00000 -0.00000 0.00000 -0.00000 2.08300 A33 2.09991 -0.00000 -0.00001 0.00000 -0.00001 2.09990 A34 2.10744 -0.00000 -0.00001 0.00000 -0.00001 2.10743 A35 2.07237 0.00000 0.00002 -0.00000 0.00002 2.07239 A36 2.08706 0.00000 -0.00001 0.00000 -0.00001 2.08705 A37 2.03527 -0.00000 -0.00000 -0.00003 -0.00003 2.03523 A38 2.06132 0.00000 0.00002 0.00002 0.00004 2.06136 A39 2.17184 -0.00000 -0.00002 0.00001 -0.00001 2.17183 A40 2.12731 0.00001 -0.00000 0.00005 0.00005 2.12736 A41 2.05327 0.00001 -0.00000 0.00002 0.00002 2.05329 A42 2.11323 -0.00000 0.00001 0.00002 0.00002 2.11325 A43 2.10927 -0.00001 -0.00001 -0.00004 -0.00005 2.10922 A44 2.18933 -0.00000 0.00001 0.00000 0.00001 2.18935 A45 2.02625 0.00000 0.00000 -0.00001 -0.00000 2.02625 A46 2.14635 -0.00000 0.00001 -0.00001 0.00001 2.14636 A47 1.92967 0.00000 -0.00003 0.00001 -0.00002 1.92965 A48 1.94086 0.00000 0.00000 0.00000 0.00001 1.94087 A49 1.98896 -0.00000 0.00001 -0.00001 -0.00000 1.98896 A50 2.19488 -0.00000 0.00001 0.00000 0.00001 2.19490 A51 2.09906 0.00000 -0.00001 0.00000 -0.00001 2.09905 A52 1.93381 -0.00000 0.00002 -0.00001 0.00001 1.93382 A53 2.10019 -0.00000 -0.00002 0.00001 -0.00002 2.10017 A54 2.24916 0.00000 0.00001 0.00000 0.00001 2.24917 A55 1.99346 -0.00000 -0.00001 0.00000 -0.00001 1.99345 A56 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00001 -0.00000 0.00001 2.21200 A58 2.12016 0.00000 0.00001 -0.00000 0.00001 2.12017 A59 2.08867 0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 -0.00000 -0.00000 -0.00001 2.07434 A61 2.10872 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 -0.00001 0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09873 -0.00000 -0.00000 0.00000 -0.00000 2.09873 A66 2.09418 -0.00000 0.00000 -0.00001 -0.00000 2.09417 A67 2.09404 -0.00000 0.00000 -0.00001 -0.00001 2.09403 A68 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A69 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A70 2.09013 0.00000 -0.00001 0.00001 0.00000 2.09014 A71 2.09374 -0.00000 0.00000 -0.00001 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A73 2.10884 -0.00000 0.00001 -0.00000 0.00000 2.10885 A74 2.07649 0.00000 -0.00000 -0.00000 -0.00000 2.07649 A75 2.09785 0.00000 -0.00001 0.00000 -0.00000 2.09785 A76 3.14164 -0.00001 0.00002 -0.00005 -0.00003 3.14161 A77 3.14182 0.00000 -0.00004 0.00006 0.00003 3.14185 D1 0.00918 -0.00000 0.00001 -0.00003 -0.00002 0.00916 D2 3.12514 -0.00000 0.00003 -0.00003 0.00001 3.12514 D3 -0.00784 0.00000 0.00001 0.00002 0.00002 -0.00781 D4 3.13988 0.00000 0.00011 0.00001 0.00011 3.13999 D5 -0.81290 -0.00000 -0.00009 -0.00010 -0.00019 -0.81309 D6 1.73348 0.00000 -0.00011 -0.00007 -0.00017 1.73331 D7 2.95450 -0.00000 -0.00008 -0.00008 -0.00016 2.95434 D8 -0.00820 -0.00000 0.00003 -0.00002 0.00001 -0.00819 D9 3.13398 0.00000 -0.00000 0.00001 0.00001 3.13399 D10 0.00772 -0.00000 -0.00002 -0.00000 -0.00002 0.00769 D11 -3.13199 0.00000 0.00001 0.00002 0.00003 -3.13196 D12 -0.00005 -0.00000 0.00000 -0.00003 -0.00003 -0.00008 D13 3.12635 -0.00000 0.00009 0.00001 0.00010 3.12644 D14 0.00522 0.00000 -0.00002 0.00003 0.00001 0.00523 D15 -3.13695 0.00000 0.00001 0.00000 0.00001 -3.13694 D16 -0.00510 0.00000 0.00002 0.00002 0.00003 -0.00507 D17 3.13469 0.00000 -0.00002 0.00000 -0.00002 3.13467 D18 -3.12936 0.00000 -0.00008 -0.00002 -0.00011 -3.12946 D19 0.01044 -0.00000 -0.00012 -0.00004 -0.00016 0.01028 D20 -0.87134 0.00000 0.00008 0.00008 0.00017 -0.87117 D21 -3.02814 -0.00000 0.00010 0.00010 0.00019 -3.02795 D22 1.18494 0.00000 0.00010 0.00011 0.00021 1.18515 D23 2.25136 0.00000 0.00019 0.00013 0.00032 2.25168 D24 0.09455 0.00000 0.00021 0.00014 0.00035 0.09490 D25 -1.97555 0.00000 0.00021 0.00015 0.00036 -1.97519 D26 -0.00782 0.00000 -0.00002 0.00003 0.00001 -0.00782 D27 -3.12533 0.00000 -0.00005 0.00003 -0.00002 -3.12534 D28 0.00158 -0.00000 0.00003 -0.00001 0.00001 0.00159 D29 -3.14055 -0.00000 -0.00003 -0.00001 -0.00004 -3.14059 D30 1.15019 0.00000 0.00004 0.00000 0.00004 1.15022 D31 -1.34922 -0.00000 0.00005 -0.00002 0.00003 -1.34919 D32 -2.65784 -0.00000 0.00001 -0.00002 -0.00000 -2.65784 D33 -3.01820 0.00000 0.00002 -0.00002 0.00001 -3.01820 D34 0.76557 -0.00000 0.00003 -0.00004 -0.00000 0.76557 D35 -0.54305 -0.00000 -0.00000 -0.00003 -0.00003 -0.54308 D36 -0.92321 0.00000 0.00003 -0.00002 0.00001 -0.92319 D37 2.86057 -0.00000 0.00004 -0.00004 0.00001 2.86058 D38 1.55195 -0.00000 0.00001 -0.00003 -0.00002 1.55192 D39 -0.03800 -0.00000 -0.00000 0.00000 0.00000 -0.03800 D40 -2.56379 -0.00000 -0.00005 0.00003 -0.00002 -2.56381 D41 2.45011 -0.00000 -0.00002 0.00002 0.00001 2.45011 D42 -0.07568 0.00000 -0.00007 0.00005 -0.00002 -0.07570 D43 0.10068 0.00000 -0.00002 0.00000 -0.00002 0.10066 D44 2.67414 0.00000 0.00002 -0.00000 0.00002 2.67416 D45 -2.36192 0.00000 -0.00000 0.00002 0.00002 -2.36190 D46 0.21153 0.00000 0.00004 0.00002 0.00006 0.21159 D47 -2.85202 -0.00000 -0.00007 -0.00003 -0.00011 -2.85213 D48 0.30398 -0.00000 -0.00010 -0.00002 -0.00011 0.30387 D49 -0.25650 -0.00000 -0.00003 -0.00005 -0.00008 -0.25658 D50 2.89950 0.00000 -0.00005 -0.00004 -0.00009 2.89942 D51 2.32274 -0.00000 -0.00009 -0.00004 -0.00014 2.32260 D52 -0.80444 0.00000 -0.00012 -0.00003 -0.00014 -0.80459 D53 0.02914 -0.00000 0.00007 0.00006 0.00013 0.02927 D54 3.04151 -0.00000 0.00007 0.00004 0.00011 3.04162 D55 -2.52251 -0.00000 0.00001 0.00008 0.00009 -2.52242 D56 0.48987 -0.00000 0.00001 0.00006 0.00007 0.48994 D57 1.18948 0.00000 0.00007 0.00008 0.00015 1.18962 D58 -2.08133 0.00000 0.00006 0.00006 0.00012 -2.08121 D59 -0.21536 -0.00000 0.00004 0.00000 0.00004 -0.21531 D60 -2.56696 -0.00000 0.00005 -0.00001 0.00004 -2.56692 D61 2.31316 -0.00000 -0.00002 0.00000 -0.00002 2.31314 D62 -0.03845 -0.00000 -0.00001 -0.00001 -0.00002 -0.03847 D63 3.13301 -0.00000 0.00001 0.00000 0.00001 3.13303 D64 -0.20410 -0.00000 0.00000 0.00001 0.00001 -0.20409 D65 -0.02313 -0.00000 0.00004 -0.00001 0.00002 -0.02311 D66 2.92294 -0.00000 0.00002 -0.00001 0.00002 2.92295 D67 -2.84954 -0.00000 0.00003 0.00002 0.00005 -2.84948 D68 0.46750 0.00000 0.00006 0.00005 0.00010 0.46760 D69 0.48365 0.00000 0.00005 0.00001 0.00006 0.48371 D70 -2.48250 0.00000 0.00007 0.00004 0.00011 -2.48239 D71 -0.25655 0.00000 -0.00007 0.00000 -0.00007 -0.25662 D72 2.69726 0.00000 -0.00009 -0.00002 -0.00011 2.69715 D73 2.76813 0.00000 0.00003 -0.00006 -0.00003 2.76810 D74 -0.23979 -0.00000 0.00004 -0.00004 -0.00000 -0.23979 D75 -0.09095 0.00000 -0.00007 0.00009 0.00001 -0.09094 D76 3.02351 0.00000 -0.00005 0.00008 0.00004 3.02355 D77 1.24823 0.00000 -0.00010 0.00008 -0.00002 1.24821 D78 -1.92050 0.00000 -0.00007 0.00008 0.00001 -1.92049 D79 -2.68768 0.00000 -0.00012 0.00009 -0.00002 -2.68771 D80 0.42678 0.00000 -0.00009 0.00009 0.00000 0.42678 D81 0.00536 -0.00000 -0.00002 -0.00001 -0.00003 0.00533 D82 -3.13565 -0.00000 0.00004 -0.00001 0.00003 -3.13562 D83 3.14017 -0.00000 -0.00013 0.00000 -0.00013 3.14004 D84 -0.00085 -0.00000 -0.00007 0.00000 -0.00007 -0.00091 D85 -3.14036 -0.00000 -0.00105 0.00003 -0.00102 -3.14138 D86 0.00123 -0.00000 -0.00105 0.00003 -0.00102 0.00021 D87 0.00063 -0.00000 -0.00111 0.00003 -0.00108 -0.00045 D88 -3.14096 -0.00000 -0.00111 0.00003 -0.00108 3.14114 D89 -3.14138 -0.00000 -0.00006 0.00000 -0.00006 -3.14144 D90 0.00048 -0.00000 -0.00013 0.00000 -0.00013 0.00035 D91 0.00021 -0.00000 -0.00006 -0.00000 -0.00006 0.00015 D92 -3.14111 -0.00000 -0.00012 -0.00000 -0.00012 -3.14124 D93 -3.14153 0.00000 0.00005 -0.00000 0.00005 -3.14149 D94 -0.00001 0.00000 0.00005 -0.00000 0.00005 0.00004 D95 0.00006 0.00000 0.00004 0.00000 0.00005 0.00010 D96 3.14158 0.00000 0.00004 0.00000 0.00004 -3.14156 D97 -0.00028 0.00000 0.00003 0.00000 0.00003 -0.00025 D98 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14105 0.00000 0.00010 -0.00000 0.00009 3.14114 D100 -0.00037 0.00000 0.00006 -0.00000 0.00006 -0.00030 D101 0.00008 0.00000 0.00001 -0.00000 0.00001 0.00010 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 3.14150 0.00000 0.00004 0.00000 0.00004 3.14154 D104 0.00013 0.00000 0.00003 -0.00000 0.00003 0.00016 D105 0.00018 -0.00000 -0.00003 0.00000 -0.00003 0.00015 D106 -3.14157 -0.00000 -0.00001 -0.00000 -0.00002 -3.14159 D107 3.14155 -0.00000 -0.00001 0.00000 -0.00001 3.14154 D108 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14150 -0.00000 -0.00001 0.00000 -0.00001 3.14149 D112 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003354 0.000006 NO RMS Displacement 0.000600 0.000004 NO Predicted change in Energy=-6.425027D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733135 5.275933 7.319392 2 9 0 -1.123517 7.878255 3.771117 3 9 0 3.835120 9.718659 3.963552 4 8 0 3.139036 5.677153 4.877624 5 1 0 3.376039 5.429574 3.957876 6 7 0 5.317319 7.407608 0.969480 7 7 0 4.494321 6.002406 2.518661 8 7 0 4.996682 7.113183 3.110055 9 7 0 2.017205 7.547335 8.471969 10 7 0 -0.448624 9.374615 15.437452 11 6 0 4.706937 6.229165 1.236781 12 6 0 5.477558 7.936918 2.169512 13 6 0 4.934254 7.259470 4.554978 14 6 0 3.530681 6.986847 5.059543 15 6 0 2.381025 8.044374 4.920741 16 6 0 1.044964 7.520177 4.566679 17 6 0 0.091530 8.347706 4.104947 18 6 0 0.284241 9.778134 4.192592 19 6 0 1.559709 10.217841 4.182208 20 6 0 2.589991 9.395714 4.384960 21 6 0 3.039997 7.614667 6.291591 22 6 0 2.290758 6.927578 7.363468 23 6 0 1.090111 5.481992 8.895810 24 6 0 1.333354 6.743554 9.357528 25 6 0 0.942674 7.293519 10.668749 26 6 0 0.247225 6.522246 11.606795 27 6 0 -0.112747 7.052032 12.832885 28 6 0 0.220885 8.374343 13.142770 29 6 0 0.915390 9.155107 12.214873 30 6 0 1.270219 8.614545 10.990898 31 6 0 -0.149662 8.927805 14.412328 32 1 0 4.411664 5.520402 0.476421 33 1 0 5.924662 8.892604 2.399565 34 1 0 0.837810 6.466701 4.695441 35 1 0 -0.578925 10.398494 4.427752 36 1 0 3.647139 8.419808 6.691362 37 1 0 0.580417 4.667208 9.387475 38 1 0 -0.019111 5.495791 11.383760 39 1 0 -0.651280 6.446434 13.552375 40 1 0 1.173817 10.179862 12.455326 41 1 0 1.808129 9.212955 10.266744 42 1 0 5.279411 8.255783 4.811324 43 1 0 5.595457 6.521498 5.015637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246218 0.000000 3 F 5.951287 5.292655 0.000000 4 O 2.846009 4.923268 4.201647 0.000000 5 H 3.744667 5.126102 4.313588 0.981530 0.000000 6 N 7.596828 7.039534 4.062307 4.797184 4.075745 7 N 5.585600 6.053722 4.041385 2.739943 1.910505 8 N 5.634247 6.203158 2.977615 2.938933 2.485924 9 N 2.562888 5.663185 5.324030 4.204213 5.168015 10 N 9.352121 11.781254 12.252315 11.749575 12.726824 11 C 6.837420 6.567842 4.513526 4.002345 3.132889 12 C 6.900928 6.792847 3.015093 4.231914 3.728459 13 C 4.671570 6.139538 2.757806 2.414671 2.476507 14 C 3.356384 4.910826 2.959169 1.379050 1.913813 15 C 3.719886 3.692025 2.415333 2.485996 2.958774 16 C 3.617684 2.337403 3.603062 2.806877 3.189854 17 C 4.739548 1.344680 3.989233 4.125067 4.396035 18 C 5.669742 2.401866 3.558755 5.043527 5.340812 19 C 5.856146 3.583624 2.339762 4.857543 5.126097 20 C 5.130076 4.058279 1.353597 3.791024 4.065776 21 C 2.869484 4.874127 3.237093 2.400640 3.214620 22 C 1.743794 5.046390 4.662040 2.909048 3.875552 23 C 1.714945 6.074925 7.057733 4.514644 5.441637 24 C 2.543174 6.207395 6.648688 4.946437 5.920755 25 C 3.989195 7.224154 7.694623 6.401077 7.377762 26 C 4.705640 8.069421 9.028245 7.372822 8.336029 27 C 6.079508 9.155324 10.067851 8.703481 9.673148 28 C 6.767479 9.480581 9.956301 9.170773 10.148347 29 C 6.299399 8.779779 8.770787 8.418788 9.386820 30 C 4.984032 7.641815 7.561837 7.035117 8.002619 31 C 8.197002 10.737101 11.210748 10.596833 11.574271 32 H 7.352586 6.859498 5.487973 4.584183 3.633358 33 H 7.406342 7.251681 2.737628 4.923374 4.573444 34 H 3.017392 2.587211 4.482718 2.439717 2.839408 35 H 6.320430 2.660705 4.490151 6.026333 6.368099 36 H 3.733869 5.619633 3.027094 3.327157 4.060411 37 H 2.444642 6.690119 8.095010 5.282545 6.154450 38 H 4.431454 8.052837 9.367347 7.234403 8.165487 39 H 6.775366 9.896774 11.080648 9.497874 10.455033 40 H 7.123143 9.273113 8.910974 9.030949 9.981065 41 H 4.918602 7.250458 6.640381 6.581476 7.521577 42 H 5.267446 6.497849 2.223668 3.351856 3.512643 43 H 4.666503 6.966651 3.798356 2.601148 2.690162 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184390 1.354968 0.000000 9 N 8.197415 6.630594 6.149463 0.000000 10 N 15.698326 14.237263 13.664924 7.611650 0.000000 11 C 1.353789 1.319031 2.091554 7.830721 15.431550 12 C 1.321334 2.197954 1.339554 7.200472 14.602221 13 C 3.608945 2.433175 1.453650 4.892327 12.323857 14 C 4.483050 2.890295 2.442463 3.774839 11.368258 15 C 4.963845 3.795476 3.314719 3.604252 10.971675 16 C 5.586191 4.289063 4.231249 4.024584 11.128497 17 C 6.166345 5.234626 5.155034 4.839391 11.391750 18 C 6.429597 5.897706 5.520955 5.127641 11.275939 19 C 5.686709 5.399002 4.754071 5.073751 11.464072 20 C 4.801706 4.315562 3.553518 4.521973 11.462601 21 C 5.792576 4.353096 3.768590 2.409291 9.945585 22 C 7.090386 5.402201 5.044600 1.299117 8.870255 23 C 9.187165 7.247586 7.169173 2.303212 7.766163 24 C 9.309795 7.570410 7.251724 1.377653 6.860277 25 C 10.640788 8.983602 8.579123 2.458634 5.385833 26 C 11.817030 10.045010 9.751981 3.743096 4.826401 27 C 13.051913 11.345043 10.983780 4.878484 3.505848 28 C 13.232430 11.694444 11.182760 5.072188 2.591207 29 C 12.202032 10.805776 10.184503 4.219983 3.506242 30 C 10.874950 9.433817 8.845807 2.835829 4.827419 31 C 14.591403 13.099002 12.550661 6.472162 1.157539 32 H 2.150550 2.099977 3.132926 8.588985 16.195981 33 H 2.149238 3.226966 2.128916 7.345206 14.520248 34 H 5.902041 4.280655 4.497511 4.101330 11.202753 35 H 7.461283 6.979115 6.604316 5.587906 11.057974 36 H 6.045989 4.896221 4.044044 2.566799 9.704691 37 H 10.040452 8.017605 8.055569 3.346287 7.734392 38 H 11.857055 9.960808 9.809603 4.102918 5.626915 39 H 13.959845 12.182660 11.890587 5.843228 3.488384 40 H 12.521128 11.278926 10.552388 4.848570 3.489100 41 H 10.100139 8.806590 8.111356 2.457482 5.644049 42 H 3.934540 3.309136 2.068765 4.954211 12.123398 43 H 4.151378 2.777921 2.083234 5.079612 12.380849 11 12 13 14 15 11 C 0.000000 12 C 2.092909 0.000000 13 C 3.481902 2.538615 0.000000 14 C 4.070771 3.611821 1.516222 0.000000 15 C 4.719790 4.143589 2.696078 1.568228 0.000000 16 C 5.115171 5.056479 3.898036 2.589622 1.478243 17 C 5.832374 5.737941 4.983851 3.819811 2.449351 18 C 6.394704 5.869708 5.300718 4.368324 2.816492 19 C 5.872829 4.960151 4.503162 3.885070 2.438021 20 C 4.941611 3.921012 3.176163 2.672564 1.468621 21 C 5.499947 4.799697 2.594263 1.467267 1.580545 22 C 6.622839 6.176702 3.871154 2.617057 2.687433 23 C 8.502966 8.397586 6.064626 4.789354 4.902391 24 C 8.808643 8.382489 6.024710 4.833229 4.740762 25 C 10.211002 9.654853 7.301511 6.185064 5.972624 26 C 11.292127 10.882096 8.499404 7.339172 7.181455 27 C 12.584757 12.072368 9.697371 8.585084 8.354978 28 C 12.902676 12.175235 9.859460 8.844120 8.507458 29 C 11.977290 11.099849 8.855433 7.920849 7.522378 30 C 10.613382 9.796823 7.528775 6.552867 6.197240 31 C 14.299100 13.510515 11.215921 10.236544 9.862811 32 H 1.080591 3.137234 4.464536 4.891993 5.499628 33 H 3.151005 1.079890 2.879903 4.054447 4.430935 34 H 5.195084 5.483532 4.174814 2.766708 2.218406 35 H 7.450231 6.916647 6.345456 5.378416 3.813951 36 H 5.972818 4.902117 2.750852 2.174805 2.208867 37 H 9.268317 9.315149 7.002053 5.728505 5.882104 38 H 11.217600 11.003402 8.618506 7.404052 7.350275 39 H 13.432482 13.013600 10.621317 9.482037 9.287270 40 H 12.407526 11.373256 9.224156 8.393316 7.923864 41 H 9.942149 8.980988 6.798016 5.919263 5.502139 42 H 4.148768 2.668353 1.085120 2.174827 2.908145 43 H 3.892902 3.180840 1.092702 2.117021 3.558192 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411848 1.446009 0.000000 19 C 2.773116 2.378849 1.349173 0.000000 20 C 2.436754 2.723791 2.345151 1.333597 0.000000 21 C 2.639016 3.743290 4.084186 3.662958 2.647617 22 C 3.118526 4.179872 4.712349 4.634725 3.879786 23 C 4.785145 5.671142 6.420788 6.698270 6.157486 24 C 4.861948 5.630722 6.081601 6.237454 5.774038 25 C 6.107135 6.702183 6.967600 7.141961 6.827802 26 C 7.155102 7.722323 8.097690 8.396697 8.117898 27 C 8.360001 8.825951 9.068842 9.362354 9.174153 28 C 8.657831 9.038788 9.059820 9.245680 9.129902 29 C 7.822062 8.191553 8.071152 8.128238 8.010600 30 C 6.520657 6.991197 6.967285 7.000901 6.781626 31 C 10.017253 10.326509 10.264226 10.451866 10.405420 32 H 5.662506 6.310579 6.998129 6.628154 5.797689 33 H 5.512838 6.101694 5.984434 4.897640 3.913430 34 H 1.081343 2.108031 3.394831 3.854295 3.427193 35 H 3.307723 2.181615 1.088671 2.160252 3.324069 36 H 3.477776 4.397397 4.404314 3.726411 2.718353 37 H 5.620970 6.456793 7.293565 7.672244 7.170935 38 H 7.190478 7.818361 8.375164 8.755157 8.426150 39 H 9.207220 9.665428 9.979026 10.339826 10.160984 40 H 8.325939 8.617248 8.320186 8.282199 8.231114 41 H 5.994886 6.454697 6.287844 6.171959 5.936337 42 H 4.304824 5.236558 5.258527 4.252251 2.951984 43 H 4.680374 5.870060 6.284273 5.535775 4.206149 21 22 23 24 25 21 C 0.000000 22 C 1.477284 0.000000 23 C 3.890028 2.424736 0.000000 24 C 3.615444 2.219631 1.365243 0.000000 25 C 4.864300 3.588332 2.539031 1.474583 0.000000 26 C 6.102815 4.727171 3.023578 2.507560 1.399443 27 C 7.283192 5.975521 4.405957 3.776834 2.419858 28 C 7.447359 6.306967 5.211325 4.269089 2.794627 29 C 6.478594 5.512681 4.953633 3.762274 2.420073 30 C 5.120093 4.128633 3.772892 2.484450 1.398633 31 C 8.822960 7.722888 6.621377 5.702745 4.228294 32 H 6.331162 7.342329 9.050983 9.478720 10.911525 33 H 5.010218 6.458089 8.786715 8.608819 9.785534 34 H 2.952143 3.072757 4.321621 4.696516 6.031172 35 H 4.931550 5.375943 6.849906 6.427914 7.134856 36 H 1.084754 2.125617 4.475349 3.907924 4.939865 37 H 4.931688 3.482979 1.079535 2.208851 2.944555 38 H 6.306977 4.852655 2.724051 2.737095 2.160578 39 H 8.228564 6.869473 5.064206 4.650139 3.401991 40 H 6.932133 6.144259 5.894670 4.629256 3.402390 41 H 4.458011 3.726243 4.039195 2.673953 2.143561 42 H 2.759927 4.148447 6.475120 6.206945 7.351372 43 H 3.058342 4.074094 6.036097 6.088255 7.362207 26 27 28 29 30 26 C 0.000000 27 C 1.383312 0.000000 28 C 2.406278 1.398515 0.000000 29 C 2.783552 2.421142 1.397471 0.000000 30 C 2.409058 2.783336 2.406107 1.384278 0.000000 31 C 3.716887 2.452453 1.433668 2.452512 3.717577 32 H 11.926083 13.247580 13.643460 12.776003 11.401606 33 H 11.073616 12.193940 12.174486 11.022793 9.775078 34 H 6.936764 8.213658 8.681997 7.985950 6.665808 35 H 8.200395 9.058829 8.982673 8.026097 7.048169 36 H 6.270697 7.329793 7.304926 6.205827 4.916674 37 H 2.911626 4.247201 5.289078 5.314849 4.316047 38 H 1.083647 2.128525 3.381978 3.867123 3.397549 39 H 2.144374 1.083712 2.155291 3.402981 3.867043 40 H 3.867393 3.403104 2.154196 1.083847 2.145707 41 H 3.387045 3.865803 3.390301 2.143720 1.082517 42 H 8.631713 9.740115 9.747602 8.640949 7.374922 43 H 8.488048 9.694041 9.918132 8.981532 7.667612 31 32 33 34 35 31 C 0.000000 32 H 15.054089 0.000000 33 H 13.461245 4.166460 0.000000 34 H 10.072241 5.609638 6.085402 0.000000 35 H 10.101433 8.019649 6.976954 4.187814 0.000000 36 H 8.618995 6.900474 4.881615 3.961144 5.186400 37 H 6.628337 9.737210 9.759396 5.031860 7.667500 38 H 4.579082 11.772952 11.295244 6.812532 8.528536 39 H 2.673638 14.052455 13.176188 8.981263 9.943980 40 H 2.673781 13.254748 11.195797 8.609081 8.219601 41 H 4.593488 10.782567 8.884873 6.286720 6.418516 42 H 11.050146 5.198719 2.576523 4.789788 6.249676 43 H 11.273620 4.796669 3.546033 4.768725 7.314349 36 37 38 39 40 36 H 0.000000 37 H 5.545793 0.000000 38 H 6.633993 2.243019 0.000000 39 H 8.333313 4.693518 2.450766 0.000000 40 H 6.514475 6.336654 4.950944 4.298020 0.000000 41 H 4.098096 4.790011 4.289970 4.949515 2.475308 42 H 2.495147 7.476602 8.881937 10.716941 8.887561 43 H 3.194930 6.906663 8.551517 10.578434 9.395929 41 42 43 41 H 0.000000 42 H 6.536634 0.000000 43 H 7.011556 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202383 0.0637663 0.0616411 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4374151605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000815 -0.000646 0.000428 Rot= 1.000000 0.000013 -0.000006 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3105 2922. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959273 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004233 0.000004869 -0.000002179 2 9 -0.000000368 0.000002589 -0.000001340 3 9 -0.000002237 0.000000424 0.000001468 4 8 -0.000001829 0.000002433 0.000012569 5 1 0.000000747 -0.000000187 -0.000007829 6 7 -0.000004290 -0.000007342 0.000008957 7 7 0.000001656 -0.000001882 -0.000001063 8 7 -0.000001736 -0.000001186 0.000002572 9 7 -0.000000830 -0.000001506 -0.000003457 10 7 0.000002282 -0.000008211 -0.000014744 11 6 0.000002141 0.000005677 -0.000010412 12 6 0.000005908 0.000002148 0.000000186 13 6 0.000001584 -0.000001201 0.000004450 14 6 0.000003564 -0.000005210 -0.000006291 15 6 -0.000002628 0.000003469 0.000014937 16 6 0.000000613 -0.000005738 -0.000001369 17 6 0.000003699 0.000005621 0.000000929 18 6 0.000000447 0.000004544 -0.000002349 19 6 -0.000002727 -0.000012961 0.000004249 20 6 0.000008170 0.000011940 -0.000006016 21 6 -0.000003769 0.000000663 -0.000008691 22 6 -0.000004269 0.000000375 0.000001574 23 6 -0.000004231 -0.000002146 0.000004182 24 6 -0.000000095 -0.000000962 -0.000002171 25 6 -0.000001474 -0.000002319 -0.000000120 26 6 -0.000003287 0.000000788 0.000004511 27 6 0.000001080 -0.000003474 -0.000007750 28 6 -0.000001300 0.000000581 -0.000000181 29 6 -0.000000708 -0.000005747 -0.000003014 30 6 0.000001435 0.000005681 0.000002450 31 6 -0.000002494 0.000009377 0.000016089 32 1 0.000000045 -0.000000085 -0.000000062 33 1 0.000001711 -0.000000513 -0.000001604 34 1 -0.000000576 0.000002044 0.000001067 35 1 0.000001530 0.000002424 -0.000000092 36 1 0.000003084 -0.000002437 0.000000189 37 1 -0.000001841 -0.000000184 -0.000000241 38 1 -0.000001921 -0.000000757 -0.000001586 39 1 -0.000002241 -0.000000686 0.000000203 40 1 0.000000540 0.000001046 0.000000693 41 1 -0.000000209 -0.000000759 0.000000726 42 1 0.000000880 -0.000000955 0.000000015 43 1 -0.000000289 -0.000000246 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016089 RMS 0.000004496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016688 RMS 0.000002474 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.57D-09 DEPred=-6.43D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.32D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00053 0.00196 0.00342 0.01010 0.01056 Eigenvalues --- 0.01292 0.01461 0.01527 0.01721 0.01804 Eigenvalues --- 0.01854 0.01886 0.01958 0.02093 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02322 0.02400 Eigenvalues --- 0.02438 0.02472 0.02522 0.02539 0.02612 Eigenvalues --- 0.03068 0.03553 0.04077 0.04732 0.05327 Eigenvalues --- 0.05496 0.05585 0.05823 0.06530 0.06832 Eigenvalues --- 0.08604 0.08904 0.09208 0.10376 0.12320 Eigenvalues --- 0.13113 0.15149 0.15857 0.15980 0.15989 Eigenvalues --- 0.16000 0.16001 0.16009 0.16016 0.16130 Eigenvalues --- 0.16769 0.17805 0.18042 0.20371 0.21264 Eigenvalues --- 0.22038 0.22782 0.22880 0.22985 0.23600 Eigenvalues --- 0.23965 0.24117 0.24371 0.24782 0.24998 Eigenvalues --- 0.25047 0.25647 0.25925 0.26146 0.28337 Eigenvalues --- 0.29319 0.30173 0.31160 0.31885 0.33252 Eigenvalues --- 0.33425 0.33651 0.34567 0.35007 0.35161 Eigenvalues --- 0.35279 0.35322 0.35336 0.35428 0.35475 Eigenvalues --- 0.35491 0.35594 0.35717 0.35823 0.35967 Eigenvalues --- 0.36039 0.36325 0.36460 0.40378 0.42200 Eigenvalues --- 0.42753 0.43615 0.45314 0.46030 0.46653 Eigenvalues --- 0.46938 0.47886 0.48292 0.49585 0.49846 Eigenvalues --- 0.49994 0.51471 0.51676 0.52721 0.54551 Eigenvalues --- 0.55722 0.56316 0.58516 0.60644 0.64047 Eigenvalues --- 0.65233 0.72398 1.37411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.87641871D-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: 1.65236 -0.65236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038243 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29529 -0.00000 0.00000 -0.00001 -0.00001 3.29529 R2 3.24078 0.00000 -0.00000 0.00000 0.00000 3.24078 R3 2.54108 0.00000 0.00001 -0.00000 0.00001 2.54108 R4 2.55793 -0.00000 -0.00001 0.00000 -0.00001 2.55791 R5 1.85482 0.00001 -0.00000 0.00001 0.00001 1.85483 R6 2.60603 -0.00000 0.00002 -0.00000 0.00001 2.60604 R7 2.55829 -0.00001 0.00000 -0.00001 -0.00001 2.55829 R8 2.49696 -0.00000 0.00001 -0.00000 0.00001 2.49697 R9 2.56052 0.00000 -0.00001 0.00001 -0.00000 2.56052 R10 2.49261 0.00000 -0.00000 0.00001 0.00000 2.49261 R11 2.53139 0.00000 -0.00001 0.00000 -0.00001 2.53138 R12 2.74700 0.00000 0.00000 0.00000 0.00001 2.74701 R13 2.45498 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18743 -0.00002 -0.00001 -0.00000 -0.00002 2.18741 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00001 0.00000 -0.00001 2.86523 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00001 -0.00000 0.00000 2.06491 R21 2.96352 0.00001 -0.00004 0.00004 -0.00000 2.96352 R22 2.77273 -0.00000 0.00001 -0.00001 0.00000 2.77274 R23 2.79347 0.00000 0.00001 -0.00001 0.00001 2.79348 R24 2.77529 0.00001 0.00002 -0.00000 0.00002 2.77531 R25 2.98680 -0.00001 0.00001 -0.00003 -0.00002 2.98677 R26 2.54029 0.00000 -0.00001 0.00001 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73256 -0.00000 0.00001 -0.00001 -0.00001 2.73255 R29 2.54957 -0.00000 -0.00001 0.00000 -0.00001 2.54956 R30 2.05729 0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52013 -0.00000 -0.00001 0.00000 -0.00001 2.52013 R32 2.79166 0.00000 -0.00001 0.00000 -0.00000 2.79166 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57994 -0.00000 -0.00000 0.00000 -0.00000 2.57994 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 -0.00000 2.64456 R38 2.64303 0.00000 -0.00001 0.00001 -0.00000 2.64303 R39 2.61408 -0.00001 0.00001 -0.00001 -0.00000 2.61408 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64281 0.00000 -0.00001 0.00000 -0.00000 2.64281 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64084 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61591 -0.00000 0.00001 -0.00000 0.00000 2.61591 R46 2.04817 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 -0.00000 1.55365 A2 1.86982 -0.00000 -0.00001 0.00001 -0.00000 1.86982 A3 1.79677 0.00001 -0.00001 0.00002 0.00000 1.79678 A4 1.79618 0.00000 -0.00000 0.00001 0.00001 1.79618 A5 1.90789 -0.00000 0.00001 -0.00001 -0.00000 1.90789 A6 2.09488 0.00001 0.00002 0.00000 0.00002 2.09490 A7 2.28029 -0.00000 -0.00002 0.00000 -0.00002 2.28027 A8 1.95484 0.00000 0.00000 -0.00000 0.00000 1.95484 A9 1.99787 -0.00000 0.00001 -0.00001 -0.00001 1.99786 A10 2.15942 0.00000 -0.00002 0.00001 -0.00000 2.15941 A11 2.12590 0.00000 0.00001 0.00000 0.00001 2.12591 A12 1.92603 -0.00000 0.00000 -0.00001 -0.00000 1.92602 A13 2.21205 -0.00000 -0.00001 -0.00000 -0.00001 2.21204 A14 2.14511 0.00000 0.00001 0.00001 0.00001 2.14512 A15 1.93097 0.00000 0.00000 -0.00000 0.00000 1.93098 A16 1.88973 -0.00000 -0.00001 0.00000 -0.00001 1.88972 A17 1.90191 -0.00000 -0.00000 0.00000 0.00000 1.90191 A18 1.96159 -0.00000 -0.00001 0.00001 -0.00000 1.96159 A19 1.87384 -0.00000 0.00002 -0.00001 0.00001 1.87385 A20 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 -0.00001 -0.00000 -0.00001 1.97116 A22 2.00486 -0.00000 -0.00000 0.00001 0.00000 2.00486 A23 2.00662 -0.00000 -0.00001 -0.00001 -0.00002 2.00661 A24 2.12695 0.00001 0.00001 0.00001 0.00002 2.12697 A25 2.10839 0.00000 0.00000 0.00001 0.00001 2.10839 A26 2.03158 -0.00000 0.00002 -0.00002 -0.00000 2.03158 A27 2.15133 0.00000 0.00000 -0.00002 -0.00001 2.15132 A28 1.94713 -0.00000 -0.00001 0.00001 0.00000 1.94713 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10279 0.00000 -0.00001 0.00002 0.00001 2.10281 A31 2.10020 -0.00000 0.00001 -0.00000 0.00000 2.10020 A32 2.08300 0.00000 -0.00000 0.00000 0.00000 2.08300 A33 2.09990 0.00000 -0.00000 -0.00000 -0.00001 2.09990 A34 2.10743 0.00000 -0.00001 -0.00000 -0.00001 2.10742 A35 2.07239 -0.00000 0.00001 -0.00001 0.00001 2.07240 A36 2.08705 0.00000 -0.00001 0.00001 0.00000 2.08705 A37 2.03523 -0.00000 -0.00002 0.00001 -0.00001 2.03522 A38 2.06136 0.00000 0.00002 -0.00000 0.00002 2.06137 A39 2.17183 0.00000 -0.00001 -0.00000 -0.00001 2.17182 A40 2.12736 0.00001 0.00003 -0.00000 0.00003 2.12739 A41 2.05329 0.00000 0.00001 -0.00001 0.00001 2.05330 A42 2.11325 0.00000 0.00002 -0.00000 0.00001 2.11326 A43 2.10922 -0.00001 -0.00003 0.00001 -0.00002 2.10920 A44 2.18935 -0.00000 0.00001 -0.00001 -0.00000 2.18934 A45 2.02625 0.00000 -0.00000 -0.00001 -0.00001 2.02624 A46 2.14636 -0.00001 0.00001 -0.00001 -0.00001 2.14635 A47 1.92965 0.00000 -0.00001 0.00001 -0.00000 1.92965 A48 1.94087 0.00000 0.00000 0.00001 0.00001 1.94088 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00001 -0.00001 -0.00001 2.19489 A51 2.09905 0.00000 -0.00001 0.00001 0.00000 2.09905 A52 1.93382 -0.00000 0.00001 -0.00001 -0.00000 1.93382 A53 2.10017 0.00000 -0.00001 0.00000 -0.00001 2.10017 A54 2.24917 0.00000 0.00001 0.00000 0.00001 2.24918 A55 1.99345 0.00000 -0.00000 0.00000 -0.00000 1.99345 A56 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A57 2.21200 -0.00000 0.00001 -0.00000 0.00000 2.21200 A58 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A59 2.08867 0.00000 -0.00000 0.00000 0.00000 2.08867 A60 2.07434 0.00000 -0.00000 0.00000 -0.00000 2.07434 A61 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 -0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09873 -0.00000 -0.00000 0.00000 0.00000 2.09873 A66 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 -0.00001 -0.00000 -0.00001 2.09403 A68 2.09390 0.00000 0.00001 0.00000 0.00001 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10885 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07649 0.00000 -0.00000 0.00000 -0.00000 2.07649 A75 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A76 3.14161 -0.00000 -0.00002 -0.00002 -0.00004 3.14157 A77 3.14185 -0.00000 0.00002 -0.00006 -0.00004 3.14181 D1 0.00916 0.00000 -0.00001 0.00001 -0.00000 0.00916 D2 3.12514 0.00000 0.00000 -0.00001 -0.00001 3.12513 D3 -0.00781 -0.00000 0.00002 0.00000 0.00002 -0.00780 D4 3.13999 -0.00000 0.00007 -0.00000 0.00007 3.14006 D5 -0.81309 -0.00000 -0.00012 -0.00002 -0.00014 -0.81323 D6 1.73331 0.00000 -0.00011 0.00001 -0.00011 1.73320 D7 2.95434 -0.00000 -0.00010 -0.00002 -0.00012 2.95421 D8 -0.00819 -0.00000 0.00000 0.00000 0.00001 -0.00818 D9 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D10 0.00769 -0.00000 -0.00002 -0.00000 -0.00002 0.00767 D11 -3.13196 0.00000 0.00002 -0.00000 0.00002 -3.13194 D12 -0.00008 -0.00000 -0.00002 0.00000 -0.00002 -0.00010 D13 3.12644 -0.00000 0.00006 -0.00002 0.00004 3.12648 D14 0.00523 0.00000 0.00001 -0.00000 0.00000 0.00524 D15 -3.13694 0.00000 0.00001 0.00000 0.00001 -3.13693 D16 -0.00507 0.00000 0.00002 0.00000 0.00002 -0.00504 D17 3.13467 0.00000 -0.00001 -0.00000 -0.00001 3.13466 D18 -3.12946 0.00000 -0.00007 0.00003 -0.00004 -3.12951 D19 0.01028 0.00000 -0.00010 0.00003 -0.00008 0.01020 D20 -0.87117 0.00000 0.00011 0.00004 0.00014 -0.87103 D21 -3.02795 -0.00000 0.00013 0.00002 0.00015 -3.02780 D22 1.18515 0.00000 0.00014 0.00002 0.00015 1.18530 D23 2.25168 0.00000 0.00021 0.00001 0.00022 2.25189 D24 0.09490 0.00000 0.00023 -0.00001 0.00022 0.09512 D25 -1.97519 0.00000 0.00024 -0.00001 0.00023 -1.97496 D26 -0.00782 -0.00000 0.00000 -0.00002 -0.00001 -0.00783 D27 -3.12534 0.00000 -0.00001 0.00000 -0.00001 -3.12535 D28 0.00159 0.00000 0.00001 0.00002 0.00002 0.00161 D29 -3.14059 0.00000 -0.00003 0.00001 -0.00002 -3.14060 D30 1.15022 0.00000 0.00002 0.00002 0.00004 1.15026 D31 -1.34919 -0.00000 0.00002 -0.00001 0.00001 -1.34918 D32 -2.65784 0.00000 -0.00000 0.00001 0.00001 -2.65783 D33 -3.01820 0.00000 0.00000 0.00003 0.00003 -3.01817 D34 0.76557 -0.00000 -0.00000 0.00000 -0.00000 0.76557 D35 -0.54308 0.00000 -0.00002 0.00002 -0.00000 -0.54308 D36 -0.92319 0.00000 0.00001 0.00002 0.00003 -0.92316 D37 2.86058 -0.00000 0.00000 -0.00000 0.00000 2.86058 D38 1.55192 -0.00000 -0.00002 0.00002 0.00000 1.55193 D39 -0.03800 -0.00000 0.00000 -0.00003 -0.00003 -0.03803 D40 -2.56381 -0.00000 -0.00002 0.00002 0.00000 -2.56381 D41 2.45011 0.00000 0.00000 -0.00001 -0.00000 2.45011 D42 -0.07570 0.00000 -0.00001 0.00004 0.00003 -0.07567 D43 0.10066 0.00000 -0.00001 -0.00000 -0.00001 0.10065 D44 2.67416 -0.00000 0.00001 -0.00002 -0.00001 2.67415 D45 -2.36190 0.00000 0.00001 0.00000 0.00002 -2.36189 D46 0.21159 0.00000 0.00004 -0.00002 0.00002 0.21161 D47 -2.85213 -0.00000 -0.00007 0.00010 0.00004 -2.85210 D48 0.30387 -0.00000 -0.00007 0.00012 0.00005 0.30391 D49 -0.25658 -0.00000 -0.00005 0.00005 0.00000 -0.25658 D50 2.89942 0.00000 -0.00006 0.00007 0.00001 2.89943 D51 2.32260 0.00000 -0.00009 0.00012 0.00003 2.32263 D52 -0.80459 0.00000 -0.00009 0.00013 0.00004 -0.80455 D53 0.02927 -0.00000 0.00009 -0.00011 -0.00003 0.02924 D54 3.04162 -0.00000 0.00007 -0.00012 -0.00005 3.04157 D55 -2.52242 -0.00000 0.00006 -0.00006 0.00000 -2.52241 D56 0.48994 -0.00000 0.00004 -0.00006 -0.00002 0.48992 D57 1.18962 0.00000 0.00010 -0.00012 -0.00002 1.18960 D58 -2.08121 -0.00000 0.00008 -0.00012 -0.00004 -2.08125 D59 -0.21531 0.00000 0.00003 -0.00003 -0.00000 -0.21532 D60 -2.56692 -0.00000 0.00003 -0.00004 -0.00001 -2.56694 D61 2.31314 0.00000 -0.00001 0.00003 0.00002 2.31316 D62 -0.03847 -0.00000 -0.00001 0.00002 0.00001 -0.03846 D63 3.13303 -0.00000 0.00001 -0.00000 0.00001 3.13303 D64 -0.20409 -0.00000 0.00001 -0.00001 -0.00001 -0.20410 D65 -0.02311 -0.00000 0.00001 -0.00002 -0.00000 -0.02311 D66 2.92295 -0.00000 0.00001 -0.00003 -0.00002 2.92294 D67 -2.84948 -0.00000 0.00004 -0.00004 -0.00000 -2.84949 D68 0.46760 0.00000 0.00007 -0.00003 0.00004 0.46764 D69 0.48371 -0.00000 0.00004 -0.00003 0.00001 0.48372 D70 -2.48239 0.00000 0.00007 -0.00002 0.00005 -2.48234 D71 -0.25662 0.00000 -0.00004 0.00003 -0.00002 -0.25663 D72 2.69715 0.00000 -0.00007 0.00002 -0.00006 2.69709 D73 2.76810 -0.00000 -0.00002 0.00002 -0.00000 2.76810 D74 -0.23979 -0.00000 -0.00000 0.00002 0.00002 -0.23977 D75 -0.09094 0.00000 0.00001 0.00012 0.00013 -0.09081 D76 3.02355 0.00000 0.00002 0.00010 0.00012 3.02367 D77 1.24821 0.00000 -0.00001 0.00014 0.00013 1.24834 D78 -1.92049 0.00000 0.00000 0.00012 0.00012 -1.92037 D79 -2.68771 0.00000 -0.00002 0.00015 0.00013 -2.68757 D80 0.42678 0.00000 0.00000 0.00013 0.00013 0.42691 D81 0.00533 0.00000 -0.00002 -0.00001 -0.00003 0.00531 D82 -3.13562 0.00000 0.00002 0.00000 0.00002 -3.13560 D83 3.14004 -0.00000 -0.00008 -0.00001 -0.00009 3.13995 D84 -0.00091 -0.00000 -0.00004 0.00000 -0.00004 -0.00096 D85 -3.14138 -0.00000 -0.00067 -0.00003 -0.00070 3.14111 D86 0.00021 -0.00000 -0.00067 -0.00004 -0.00070 -0.00049 D87 -0.00045 -0.00000 -0.00071 -0.00004 -0.00075 -0.00120 D88 3.14114 -0.00000 -0.00071 -0.00005 -0.00075 3.14039 D89 -3.14144 -0.00000 -0.00004 -0.00000 -0.00005 -3.14149 D90 0.00035 -0.00000 -0.00008 -0.00001 -0.00009 0.00026 D91 0.00015 -0.00000 -0.00004 -0.00000 -0.00004 0.00011 D92 -3.14124 -0.00000 -0.00008 -0.00000 -0.00009 -3.14132 D93 -3.14149 0.00000 0.00003 0.00000 0.00004 -3.14145 D94 0.00004 0.00000 0.00003 0.00000 0.00003 0.00007 D95 0.00010 0.00000 0.00003 0.00000 0.00003 0.00013 D96 -3.14156 0.00000 0.00003 -0.00000 0.00003 -3.14153 D97 -0.00025 0.00000 0.00002 -0.00000 0.00002 -0.00023 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14114 0.00000 0.00006 0.00000 0.00006 3.14121 D100 -0.00030 0.00000 0.00004 0.00000 0.00004 -0.00026 D101 0.00010 0.00000 0.00001 0.00000 0.00001 0.00011 D102 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 3.14154 0.00000 0.00003 0.00000 0.00003 3.14157 D104 0.00016 0.00000 0.00002 0.00000 0.00002 0.00018 D105 0.00015 -0.00000 -0.00002 -0.00000 -0.00002 0.00013 D106 -3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14159 D107 3.14154 -0.00000 -0.00001 -0.00000 -0.00001 3.14153 D108 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14149 -0.00000 -0.00001 -0.00000 -0.00001 3.14148 D112 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002109 0.000006 NO RMS Displacement 0.000382 0.000004 NO Predicted change in Energy=-3.314720D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733555 5.275840 7.319549 2 9 0 -1.123585 7.877900 3.771279 3 9 0 3.834925 9.718701 3.963470 4 8 0 3.139169 5.677158 4.877685 5 1 0 3.376045 5.429603 3.957896 6 7 0 5.317354 7.407673 0.969422 7 7 0 4.494172 6.002569 2.518587 8 7 0 4.996643 7.113290 3.109992 9 7 0 2.017224 7.547374 8.471962 10 7 0 -0.448790 9.374650 15.437380 11 6 0 4.706835 6.229300 1.236708 12 6 0 5.477643 7.936963 2.169460 13 6 0 4.934262 7.259584 4.554919 14 6 0 3.530728 6.986894 5.059540 15 6 0 2.380988 8.044335 4.920780 16 6 0 1.044951 7.520027 4.566780 17 6 0 0.091439 8.347466 4.105043 18 6 0 0.284043 9.777908 4.192627 19 6 0 1.559478 10.217694 4.182178 20 6 0 2.589843 9.395679 4.384935 21 6 0 3.040047 7.614703 6.291598 22 6 0 2.290900 6.927579 7.363514 23 6 0 1.090471 5.481910 8.895944 24 6 0 1.333479 6.743553 9.357563 25 6 0 0.942704 7.293548 10.668742 26 6 0 0.246632 6.522495 11.606505 27 6 0 -0.113376 7.052290 12.832581 28 6 0 0.220826 8.374394 13.142731 29 6 0 0.915925 9.154945 12.215101 30 6 0 1.270795 8.614375 10.991140 31 6 0 -0.149754 8.927867 14.412277 32 1 0 4.411493 5.520578 0.476337 33 1 0 5.924843 8.892606 2.399506 34 1 0 0.837870 6.466544 4.695600 35 1 0 -0.579144 10.398224 4.427832 36 1 0 3.647155 8.419897 6.691320 37 1 0 0.580963 4.667052 9.387682 38 1 0 -0.020206 5.496219 11.383240 39 1 0 -0.652396 6.446863 13.551852 40 1 0 1.174786 10.179544 12.455753 41 1 0 1.809165 9.212623 10.267193 42 1 0 5.279374 8.255922 4.811235 43 1 0 5.595529 6.521656 5.015560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246350 0.000000 3 F 5.951306 5.292666 0.000000 4 O 2.845963 4.923259 4.201659 0.000000 5 H 3.744613 5.125978 4.313579 0.981533 0.000000 6 N 7.596870 7.039688 4.062360 4.797259 4.075833 7 N 5.585551 6.053536 4.041278 2.739940 1.910526 8 N 5.634211 6.203154 2.977613 2.938949 2.485977 9 N 2.562887 5.663069 5.324021 4.204199 5.167992 10 N 9.352115 11.781067 12.252314 11.749556 12.726796 11 C 6.837429 6.567780 4.513466 4.002393 3.132951 12 C 6.900955 6.793049 3.015225 4.231980 3.728548 13 C 4.671503 6.139537 2.757827 2.414665 2.476552 14 C 3.356363 4.910818 2.959168 1.379056 1.913819 15 C 3.719923 3.692030 2.415342 2.486005 2.958734 16 C 3.617774 2.337401 3.603069 2.806881 3.189767 17 C 4.739671 1.344684 3.989237 4.125067 4.395931 18 C 5.669863 2.401871 3.558761 5.043531 5.340724 19 C 5.856221 3.583616 2.339761 4.857532 5.126015 20 C 5.130133 4.058297 1.353590 3.791036 4.065739 21 C 2.869475 4.874127 3.237100 2.400636 3.214611 22 C 1.743791 5.046382 4.662046 2.909030 3.875527 23 C 1.714947 6.074949 7.057742 4.514608 5.441590 24 C 2.543175 6.207292 6.648682 4.946414 5.920722 25 C 3.989196 7.223989 7.694608 6.401056 7.377730 26 C 4.705644 8.068791 9.028154 7.372814 8.335999 27 C 6.079511 9.154745 10.067768 8.703471 9.673118 28 C 6.767483 9.480404 9.956290 9.170757 10.148320 29 C 6.299397 8.780010 8.770849 8.418758 9.386789 30 C 4.984029 7.642110 7.561908 7.035083 8.002586 31 C 8.197008 10.736928 11.210738 10.596819 11.574248 32 H 7.352605 6.859351 5.487874 4.584233 3.633411 33 H 7.406397 7.252016 2.737914 4.923460 4.573548 34 H 3.017472 2.587200 4.482731 2.439726 2.839329 35 H 6.320556 2.660736 4.490143 6.026333 6.368011 36 H 3.733849 5.619641 3.027097 3.327151 4.060415 37 H 2.444640 6.690217 8.095029 5.282499 6.154392 38 H 4.431459 8.051820 9.367197 7.234406 8.165457 39 H 6.775371 9.895933 11.080525 9.497872 10.455006 40 H 7.123141 9.273628 8.911094 9.030914 9.981036 41 H 4.918596 7.251166 6.640538 6.581430 7.521542 42 H 5.267387 6.497869 2.223705 3.351853 3.512682 43 H 4.666397 6.966644 3.798384 2.601132 2.690232 6 7 8 9 10 6 N 0.000000 7 N 2.247634 0.000000 8 N 2.184389 1.354968 0.000000 9 N 8.197467 6.630563 6.149478 0.000000 10 N 15.698383 14.237241 13.664955 7.611650 0.000000 11 C 1.353786 1.319033 2.091559 7.830723 15.431552 12 C 1.321337 2.197950 1.339551 7.200541 14.602303 13 C 3.608944 2.433190 1.453654 4.892357 12.323908 14 C 4.483096 2.890253 2.442462 3.774845 11.368268 15 C 4.963951 3.795377 3.314732 3.604190 10.971612 16 C 5.586326 4.288928 4.231258 4.024488 11.128380 17 C 6.166483 5.234448 5.155031 4.839295 11.391612 18 C 6.429719 5.897524 5.520950 5.127564 11.275821 19 C 5.686796 5.398818 4.754051 5.073696 11.464006 20 C 4.801792 4.315428 3.553514 4.521937 11.462560 21 C 5.792628 4.353052 3.768594 2.409292 9.945589 22 C 7.090439 5.402163 5.044599 1.299116 8.870253 23 C 9.187211 7.247548 7.169158 2.303209 7.766154 24 C 9.309845 7.570378 7.251732 1.377652 6.860273 25 C 10.640836 8.983573 8.579139 2.458631 5.385829 26 C 11.817077 10.045008 9.752045 3.743092 4.826386 27 C 13.051960 11.345038 10.983841 4.878480 3.505829 28 C 13.232482 11.694420 11.182784 5.072188 2.591200 29 C 12.202083 10.805725 10.184479 4.219981 3.506252 30 C 10.874999 9.433761 8.845773 2.835826 4.827426 31 C 14.591457 13.098980 12.550687 6.472164 1.157529 32 H 2.150545 2.099985 3.132933 8.588972 16.195957 33 H 2.149234 3.226966 2.128922 7.345329 14.520390 34 H 5.902195 4.280561 4.497536 4.101216 11.202607 35 H 7.461413 6.978935 6.604309 5.587796 11.057796 36 H 6.046013 4.896183 4.044039 2.566838 9.704736 37 H 10.040493 8.017560 8.055538 3.346287 7.734386 38 H 11.857099 9.960827 9.809706 4.102913 5.626897 39 H 13.959893 12.182672 11.890677 5.843225 3.488353 40 H 12.521180 11.278862 10.552335 4.848569 3.489119 41 H 10.100187 8.806509 8.111273 2.457479 5.644063 42 H 3.934526 3.309135 2.068762 4.954249 12.123464 43 H 4.151342 2.778005 2.083239 5.079673 12.380941 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481916 2.538606 0.000000 14 C 4.070776 3.611879 1.516216 0.000000 15 C 4.719778 4.143737 2.696089 1.568227 0.000000 16 C 5.115150 5.056653 3.898040 2.589620 1.478246 17 C 5.832311 5.738134 4.983855 3.819807 2.449357 18 C 6.394620 5.869903 5.300731 4.368325 2.816499 19 C 5.872728 4.960320 4.503167 3.885056 2.438012 20 C 4.941552 3.921169 3.176176 2.672564 1.468632 21 C 5.499949 4.799764 2.594265 1.467269 1.580533 22 C 6.622846 6.176761 3.871149 2.617057 2.687417 23 C 8.502975 8.397627 6.064598 4.789345 4.902386 24 C 8.808647 8.382549 6.024725 4.833230 4.740712 25 C 10.211003 9.654918 7.301542 6.185067 5.972555 26 C 11.292125 10.882188 8.499532 7.339190 7.181253 27 C 12.584754 12.072460 9.697490 8.585100 8.354795 28 C 12.902677 12.175308 9.859502 8.844127 8.507392 29 C 11.977291 11.099894 8.855383 7.920839 7.522432 30 C 10.613383 9.796861 7.528704 6.552853 6.197318 31 C 14.299103 13.510590 11.215966 10.236553 9.862748 32 H 1.080591 3.137237 4.464556 4.891991 5.499579 33 H 3.151006 1.079890 2.879899 4.054542 4.431173 34 H 5.195105 5.483704 4.174821 2.766713 2.218410 35 H 7.450153 6.916843 6.345460 5.378408 3.813945 36 H 5.972807 4.902155 2.750850 2.174801 2.208854 37 H 9.268323 9.315176 7.002001 5.728489 5.882120 38 H 11.217595 11.003513 8.618711 7.404082 7.349967 39 H 13.432478 13.013708 10.621490 9.482063 9.287020 40 H 12.407529 11.373283 9.224045 8.393298 7.924006 41 H 9.942151 8.980997 6.797843 5.919232 5.502365 42 H 4.148764 2.668337 1.085122 2.174823 2.908163 43 H 3.892939 3.180766 1.092704 2.117023 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411846 1.446006 0.000000 19 C 2.773097 2.378832 1.349169 0.000000 20 C 2.436766 2.723804 2.345165 1.333593 0.000000 21 C 2.639009 3.743294 4.084201 3.662963 2.647625 22 C 3.118510 4.179873 4.712365 4.634731 3.879796 23 C 4.785149 5.671173 6.420835 6.698299 6.157508 24 C 4.861867 5.630645 6.081545 6.237414 5.774015 25 C 6.107019 6.702055 6.967492 7.141887 6.827756 26 C 7.154727 7.721822 8.097204 8.396350 8.117691 27 C 8.359663 8.825495 9.068393 9.362035 9.173963 28 C 8.657716 9.038654 9.059702 9.245607 9.129855 29 C 7.822174 8.191754 8.071397 8.128434 8.010709 30 C 6.520813 6.991456 6.967587 7.001138 6.781761 31 C 10.017142 10.326379 10.264112 10.451797 10.405375 32 H 5.662431 6.310441 6.997965 6.627982 5.797581 33 H 5.513112 6.102019 5.984787 4.897978 3.913724 34 H 1.081344 2.108029 3.394826 3.854277 3.427208 35 H 3.307720 2.181624 1.088671 2.160241 3.324066 36 H 3.477773 4.397407 4.404337 3.726427 2.718358 37 H 5.621018 6.456884 7.293669 7.672313 7.170982 38 H 7.189887 7.817559 8.374386 8.754600 8.425818 39 H 9.206746 9.664770 9.978370 10.339359 10.160708 40 H 8.326211 8.617686 8.320697 8.282602 8.231339 41 H 5.995299 6.455321 6.288553 6.172513 5.936660 42 H 4.304840 5.236579 5.258560 4.252280 2.952009 43 H 4.680375 5.870062 6.284289 5.535786 4.206167 21 22 23 24 25 21 C 0.000000 22 C 1.477283 0.000000 23 C 3.890023 2.424733 0.000000 24 C 3.615442 2.219628 1.365243 0.000000 25 C 4.864297 3.588328 2.539032 1.474582 0.000000 26 C 6.102813 4.727167 3.023579 2.507558 1.399442 27 C 7.283190 5.975516 4.405957 3.776832 2.419857 28 C 7.447359 6.306967 5.211329 4.269091 2.794630 29 C 6.478590 5.512678 4.953631 3.762272 2.420071 30 C 5.120088 4.128628 3.772890 2.484448 1.398631 31 C 8.822962 7.722889 6.621383 5.702749 4.228300 32 H 6.331152 7.342327 9.050992 9.478713 10.911509 33 H 5.010335 6.458192 8.786792 8.608926 9.785651 34 H 2.952129 3.072720 4.321597 4.696409 6.031032 35 H 4.931547 5.375943 6.849948 6.427830 7.134704 36 H 1.084755 2.125626 4.475352 3.907950 4.939900 37 H 4.931681 3.482975 1.079535 2.208855 2.944563 38 H 6.306976 4.852649 2.724050 2.737092 2.160577 39 H 8.228565 6.869469 5.064208 4.650138 3.401991 40 H 6.932130 6.144257 5.894669 4.629256 3.402389 41 H 4.458002 3.726238 4.039192 2.673951 2.143559 42 H 2.759931 4.148446 6.475099 6.206967 7.351412 43 H 3.058351 4.074093 6.036058 6.088292 7.362273 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406280 1.398514 0.000000 29 C 2.783547 2.421137 1.397470 0.000000 30 C 2.409054 2.783333 2.406110 1.384279 0.000000 31 C 3.716892 2.452458 1.433670 2.452513 3.717582 32 H 11.926045 13.247541 13.643441 12.776001 11.401607 33 H 11.073768 12.194093 12.174614 11.022884 9.775160 34 H 6.936375 8.213308 8.681857 7.986018 6.665915 35 H 8.199789 9.058257 8.982500 8.026365 7.048504 36 H 6.270785 7.329873 7.304964 6.205809 4.916642 37 H 2.911636 4.247211 5.289090 5.314855 4.316052 38 H 1.083648 2.128527 3.381981 3.867120 3.397546 39 H 2.144375 1.083713 2.155289 3.402976 3.867042 40 H 3.867389 3.403099 2.154193 1.083848 2.145709 41 H 3.387042 3.865801 3.390305 2.143723 1.082517 42 H 8.631857 9.740250 9.747654 8.640900 7.374851 43 H 8.488302 9.694276 9.918214 8.981441 7.667487 31 32 33 34 35 31 C 0.000000 32 H 15.054070 0.000000 33 H 13.461376 4.166459 0.000000 34 H 10.072106 5.609618 6.085649 0.000000 35 H 10.101261 8.019489 6.977309 4.187809 0.000000 36 H 8.619033 6.900454 4.881698 3.961132 5.186401 37 H 6.628352 9.737224 9.759455 5.031878 7.667613 38 H 4.579089 11.772896 11.295421 6.811927 8.527589 39 H 2.673642 14.052404 13.176363 8.980783 9.943156 40 H 2.673778 13.254760 11.195864 8.609289 8.220196 41 H 4.593492 10.782586 8.884915 6.287051 6.419331 42 H 11.050201 5.198718 2.576516 4.789803 6.249695 43 H 11.273705 4.796733 3.545926 4.768724 7.314355 36 37 38 39 40 36 H 0.000000 37 H 5.545786 0.000000 38 H 6.634120 2.243028 0.000000 39 H 8.333421 4.693529 2.450768 0.000000 40 H 6.514420 6.336660 4.950942 4.298015 0.000000 41 H 4.097987 4.790014 4.289967 4.949514 2.475312 42 H 2.495144 7.476558 8.882160 10.717134 8.887442 43 H 3.194941 6.906582 8.551921 10.578773 9.395722 41 42 43 41 H 0.000000 42 H 6.536445 0.000000 43 H 7.011242 1.774650 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202410 0.0637662 0.0616414 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4373488114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000678 -0.000469 0.000311 Rot= 1.000000 0.000010 -0.000003 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2090. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2090. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3105 2922. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002958 0.000004241 -0.000000736 2 9 0.000001757 0.000004178 -0.000000956 3 9 0.000001093 -0.000000031 0.000000164 4 8 -0.000002009 0.000004546 0.000008317 5 1 0.000001365 0.000001478 -0.000004925 6 7 -0.000001797 -0.000004659 0.000009621 7 7 0.000000229 -0.000003940 0.000000171 8 7 -0.000000173 -0.000002200 0.000002413 9 7 -0.000000350 0.000000051 -0.000003406 10 7 -0.000001763 0.000001870 0.000006195 11 6 0.000002376 0.000006841 -0.000007613 12 6 0.000002662 0.000003769 -0.000006057 13 6 0.000003315 -0.000000261 0.000002236 14 6 0.000000575 -0.000010652 -0.000003003 15 6 -0.000000560 0.000005525 0.000011868 16 6 0.000000703 -0.000004631 -0.000001396 17 6 0.000000439 0.000000831 0.000000556 18 6 0.000001334 0.000007111 -0.000000805 19 6 -0.000001093 -0.000009662 0.000004046 20 6 0.000003283 0.000005592 -0.000004587 21 6 -0.000001330 0.000003269 -0.000009556 22 6 -0.000003327 0.000000490 0.000000871 23 6 -0.000005016 -0.000003468 0.000003458 24 6 -0.000000024 -0.000002341 -0.000001293 25 6 -0.000001434 -0.000003190 -0.000000385 26 6 -0.000003846 -0.000000863 0.000004555 27 6 -0.000000316 -0.000004913 -0.000005573 28 6 0.000000996 0.000002443 -0.000000302 29 6 0.000000204 -0.000004095 -0.000003381 30 6 0.000001298 0.000007729 0.000003072 31 6 -0.000000189 -0.000002858 -0.000006390 32 1 -0.000000034 -0.000000375 0.000001207 33 1 0.000002094 -0.000001260 -0.000000130 34 1 -0.000000075 0.000002144 0.000000881 35 1 0.000000683 0.000001194 -0.000000865 36 1 0.000002234 -0.000003143 0.000001048 37 1 -0.000001763 0.000000809 -0.000000060 38 1 -0.000001640 0.000000300 -0.000001120 39 1 -0.000001892 -0.000000567 -0.000000351 40 1 0.000000577 0.000000591 0.000000359 41 1 -0.000000450 -0.000001078 0.000001113 42 1 0.000000787 -0.000001205 -0.000000029 43 1 -0.000001882 0.000000392 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011868 RMS 0.000003509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006793 RMS 0.000001826 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.53D-09 DEPred=-3.31D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.60D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00049 0.00187 0.00307 0.00936 0.01054 Eigenvalues --- 0.01297 0.01461 0.01527 0.01682 0.01804 Eigenvalues --- 0.01854 0.01887 0.01963 0.02092 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02305 0.02402 Eigenvalues --- 0.02445 0.02460 0.02529 0.02540 0.02606 Eigenvalues --- 0.03036 0.03549 0.04190 0.04877 0.05368 Eigenvalues --- 0.05507 0.05579 0.05852 0.06589 0.06915 Eigenvalues --- 0.08591 0.08838 0.09315 0.10032 0.12292 Eigenvalues --- 0.13157 0.15426 0.15858 0.15927 0.15987 Eigenvalues --- 0.16000 0.16001 0.16009 0.16063 0.16139 Eigenvalues --- 0.16703 0.17741 0.18085 0.20377 0.21223 Eigenvalues --- 0.22035 0.22515 0.22844 0.22938 0.23625 Eigenvalues --- 0.23957 0.24128 0.24389 0.24757 0.25004 Eigenvalues --- 0.25051 0.25705 0.25968 0.26189 0.28229 Eigenvalues --- 0.29480 0.30207 0.31194 0.31956 0.33100 Eigenvalues --- 0.33334 0.33524 0.34643 0.35002 0.35063 Eigenvalues --- 0.35299 0.35318 0.35376 0.35423 0.35476 Eigenvalues --- 0.35510 0.35616 0.35755 0.35858 0.35965 Eigenvalues --- 0.36016 0.36273 0.36440 0.40412 0.42211 Eigenvalues --- 0.42751 0.43209 0.44953 0.46037 0.46746 Eigenvalues --- 0.46920 0.47759 0.48243 0.49584 0.50026 Eigenvalues --- 0.50135 0.51553 0.51976 0.52894 0.54404 Eigenvalues --- 0.55795 0.56325 0.58202 0.60119 0.61975 Eigenvalues --- 0.65014 0.66806 1.54535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.83457492D-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: 1.66269 -0.66269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023981 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29529 -0.00000 -0.00000 -0.00000 -0.00001 3.29528 R2 3.24078 0.00000 0.00000 0.00000 0.00001 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 0.00000 2.54109 R4 2.55791 -0.00000 -0.00001 0.00000 -0.00001 2.55791 R5 1.85483 0.00000 0.00000 0.00000 0.00001 1.85483 R6 2.60604 -0.00001 0.00001 -0.00001 -0.00000 2.60604 R7 2.55829 -0.00001 -0.00000 -0.00001 -0.00001 2.55828 R8 2.49697 -0.00000 0.00000 -0.00001 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49261 0.00000 0.00000 0.00000 0.00000 2.49261 R11 2.53138 0.00000 -0.00000 0.00001 0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00001 2.74701 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00001 -0.00001 0.00000 -0.00001 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86523 0.00000 -0.00001 0.00000 -0.00000 2.86523 R19 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96352 0.00000 -0.00000 0.00001 0.00001 2.96353 R22 2.77274 -0.00000 0.00000 0.00000 0.00001 2.77274 R23 2.79348 0.00000 0.00000 0.00001 0.00001 2.79349 R24 2.77531 0.00000 0.00001 0.00001 0.00002 2.77533 R25 2.98677 -0.00001 -0.00001 -0.00003 -0.00004 2.98673 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73255 -0.00000 -0.00000 0.00000 -0.00000 2.73255 R29 2.54956 -0.00000 -0.00001 -0.00001 -0.00001 2.54955 R30 2.05729 0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52013 -0.00000 -0.00001 -0.00001 -0.00001 2.52011 R32 2.79166 0.00000 -0.00000 0.00001 0.00001 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57994 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 0.00000 -0.00000 0.00000 0.00000 2.64456 R38 2.64303 0.00000 -0.00000 0.00000 0.00000 2.64303 R39 2.61408 -0.00001 -0.00000 -0.00000 -0.00001 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64281 0.00000 -0.00000 0.00000 0.00000 2.64281 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 0.00000 0.00000 -0.00000 0.00000 2.70925 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55365 0.00000 -0.00000 0.00001 0.00000 1.55366 A2 1.86982 -0.00000 -0.00000 -0.00002 -0.00003 1.86979 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79618 -0.00000 0.00000 -0.00001 -0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 0.00000 0.00000 1.90789 A6 2.09490 0.00000 0.00001 0.00000 0.00001 2.09491 A7 2.28027 -0.00000 -0.00001 -0.00000 -0.00001 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15941 0.00000 -0.00000 0.00000 0.00000 2.15942 A11 2.12591 -0.00000 0.00001 -0.00001 -0.00000 2.12591 A12 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A13 2.21204 -0.00000 -0.00001 -0.00000 -0.00001 2.21203 A14 2.14512 0.00000 0.00001 0.00000 0.00001 2.14514 A15 1.93098 0.00000 0.00000 0.00001 0.00001 1.93098 A16 1.88972 -0.00000 -0.00001 -0.00000 -0.00001 1.88971 A17 1.90191 0.00000 0.00000 0.00000 0.00001 1.90192 A18 1.96159 -0.00000 -0.00000 -0.00000 -0.00000 1.96159 A19 1.87385 -0.00000 0.00000 -0.00001 -0.00000 1.87385 A20 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97116 0.00000 -0.00001 -0.00000 -0.00001 1.97115 A22 2.00486 -0.00000 0.00000 -0.00000 -0.00000 2.00486 A23 2.00661 -0.00000 -0.00001 0.00001 -0.00000 2.00661 A24 2.12697 0.00000 0.00001 0.00001 0.00002 2.12699 A25 2.10839 0.00000 0.00000 -0.00000 0.00000 2.10839 A26 2.03158 -0.00000 -0.00000 -0.00001 -0.00001 2.03156 A27 2.15132 0.00000 -0.00001 -0.00001 -0.00002 2.15130 A28 1.94713 -0.00000 0.00000 -0.00000 -0.00000 1.94713 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10281 0.00000 0.00001 0.00003 0.00004 2.10284 A31 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10020 A32 2.08300 0.00000 0.00000 -0.00000 -0.00000 2.08300 A33 2.09990 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10742 0.00000 -0.00001 0.00000 -0.00000 2.10742 A35 2.07240 -0.00000 0.00000 -0.00001 -0.00000 2.07240 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03522 -0.00000 -0.00001 -0.00002 -0.00003 2.03520 A38 2.06137 0.00000 0.00001 0.00000 0.00002 2.06139 A39 2.17182 0.00000 -0.00001 0.00001 0.00001 2.17183 A40 2.12739 0.00001 0.00002 0.00002 0.00004 2.12743 A41 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A42 2.11326 0.00000 0.00001 0.00001 0.00001 2.11328 A43 2.10920 -0.00000 -0.00002 -0.00001 -0.00003 2.10917 A44 2.18934 -0.00000 -0.00000 -0.00000 -0.00000 2.18934 A45 2.02624 0.00000 -0.00001 -0.00001 -0.00001 2.02622 A46 2.14635 -0.00000 -0.00000 -0.00001 -0.00001 2.14634 A47 1.92965 0.00000 -0.00000 0.00002 0.00001 1.92966 A48 1.94088 0.00000 0.00001 -0.00000 0.00001 1.94089 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19489 -0.00000 -0.00000 -0.00000 -0.00001 2.19488 A51 2.09905 0.00000 0.00000 0.00001 0.00001 2.09906 A52 1.93382 -0.00000 -0.00000 -0.00001 -0.00001 1.93381 A53 2.10017 0.00000 -0.00000 0.00001 0.00000 2.10017 A54 2.24918 0.00000 0.00000 -0.00000 0.00000 2.24918 A55 1.99345 0.00000 -0.00000 0.00000 0.00000 1.99345 A56 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A57 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A58 2.12017 -0.00000 -0.00000 -0.00000 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0.00000 -0.00002 0.00004 0.00002 3.14183 D1 0.00916 0.00000 -0.00000 -0.00001 -0.00001 0.00915 D2 3.12513 0.00000 -0.00000 -0.00001 -0.00002 3.12512 D3 -0.00780 -0.00000 0.00001 0.00000 0.00001 -0.00778 D4 3.14006 -0.00000 0.00005 -0.00000 0.00005 3.14011 D5 -0.81323 -0.00000 -0.00009 0.00000 -0.00009 -0.81332 D6 1.73320 0.00000 -0.00007 0.00001 -0.00006 1.73314 D7 2.95421 -0.00000 -0.00008 -0.00000 -0.00008 2.95413 D8 -0.00818 -0.00000 0.00001 -0.00001 -0.00000 -0.00819 D9 3.13399 0.00000 0.00000 0.00001 0.00001 3.13400 D10 0.00767 0.00000 -0.00001 0.00000 -0.00001 0.00767 D11 -3.13194 -0.00000 0.00001 -0.00001 0.00000 -3.13194 D12 -0.00010 -0.00000 -0.00001 -0.00001 -0.00002 -0.00011 D13 3.12648 -0.00000 0.00003 -0.00002 0.00001 3.12650 D14 0.00524 0.00000 0.00000 0.00001 0.00001 0.00525 D15 -3.13693 -0.00000 0.00001 -0.00001 0.00000 -3.13692 D16 -0.00504 0.00000 0.00001 0.00000 0.00002 -0.00503 D17 3.13466 0.00000 -0.00001 0.00001 0.00001 3.13467 D18 -3.12951 0.00000 -0.00003 0.00001 -0.00002 -3.12952 D19 0.01020 0.00000 -0.00005 0.00003 -0.00002 0.01017 D20 -0.87103 0.00000 0.00010 -0.00000 0.00009 -0.87093 D21 -3.02780 -0.00000 0.00010 -0.00000 0.00009 -3.02771 D22 1.18530 0.00000 0.00010 -0.00000 0.00010 1.18540 D23 2.25189 0.00000 0.00014 -0.00002 0.00013 2.25202 D24 0.09512 -0.00000 0.00015 -0.00002 0.00013 0.09525 D25 -1.97496 0.00000 0.00015 -0.00002 0.00013 -1.97483 D26 -0.00783 -0.00000 -0.00001 0.00001 0.00000 -0.00783 D27 -3.12535 0.00000 -0.00000 0.00002 0.00001 -3.12534 D28 0.00161 -0.00000 0.00002 -0.00001 0.00001 0.00162 D29 -3.14060 -0.00000 -0.00001 -0.00000 -0.00002 -3.14062 D30 1.15026 0.00000 0.00003 -0.00001 0.00002 1.15028 D31 -1.34918 -0.00000 0.00001 -0.00002 -0.00001 -1.34919 D32 -2.65783 0.00000 0.00001 0.00000 0.00001 -2.65783 D33 -3.01817 0.00000 0.00002 -0.00001 0.00001 -3.01816 D34 0.76557 -0.00000 -0.00000 -0.00002 -0.00002 0.76555 D35 -0.54308 0.00000 -0.00000 0.00000 -0.00000 -0.54308 D36 -0.92316 -0.00000 0.00002 -0.00002 0.00001 -0.92316 D37 2.86058 -0.00000 0.00000 -0.00002 -0.00002 2.86056 D38 1.55193 -0.00000 0.00000 -0.00000 -0.00000 1.55192 D39 -0.03803 -0.00000 -0.00002 0.00000 -0.00002 -0.03805 D40 -2.56381 0.00000 0.00000 0.00005 0.00005 -2.56376 D41 2.45011 0.00000 -0.00000 0.00001 0.00001 2.45012 D42 -0.07567 0.00000 0.00002 0.00006 0.00008 -0.07559 D43 0.10065 0.00000 -0.00001 0.00001 0.00000 0.10065 D44 2.67415 -0.00000 -0.00001 -0.00001 -0.00002 2.67413 D45 -2.36189 -0.00000 0.00001 0.00000 0.00001 -2.36188 D46 0.21161 -0.00000 0.00001 -0.00002 -0.00001 0.21160 D47 -2.85210 -0.00000 0.00002 0.00003 0.00006 -2.85204 D48 0.30391 0.00000 0.00003 0.00004 0.00007 0.30398 D49 -0.25658 -0.00000 0.00000 -0.00001 -0.00001 -0.25659 D50 2.89943 -0.00000 0.00001 -0.00000 0.00001 2.89944 D51 2.32263 0.00000 0.00002 0.00003 0.00005 2.32268 D52 -0.80455 0.00000 0.00003 0.00004 0.00007 -0.80448 D53 0.02924 -0.00000 -0.00002 -0.00002 -0.00004 0.02920 D54 3.04157 -0.00000 -0.00003 -0.00003 -0.00006 3.04151 D55 -2.52241 0.00000 0.00000 0.00003 0.00003 -2.52238 D56 0.48992 0.00000 -0.00001 0.00002 0.00001 0.48993 D57 1.18960 0.00000 -0.00001 -0.00001 -0.00002 1.18959 D58 -2.08125 0.00000 -0.00003 -0.00002 -0.00004 -2.08129 D59 -0.21532 -0.00000 -0.00000 -0.00002 -0.00002 -0.21534 D60 -2.56694 -0.00000 -0.00001 -0.00002 -0.00003 -2.56697 D61 2.31316 0.00000 0.00001 0.00002 0.00004 2.31320 D62 -0.03846 0.00000 0.00001 0.00001 0.00002 -0.03844 D63 3.13303 -0.00000 0.00000 -0.00001 -0.00000 3.13303 D64 -0.20410 -0.00000 -0.00000 -0.00000 -0.00001 -0.20411 D65 -0.02311 -0.00000 -0.00000 -0.00002 -0.00002 -0.02313 D66 2.92294 -0.00000 -0.00001 -0.00001 -0.00002 2.92291 D67 -2.84949 0.00000 -0.00000 0.00001 0.00001 -2.84948 D68 0.46764 -0.00000 0.00002 0.00000 0.00003 0.46766 D69 0.48372 -0.00000 0.00001 0.00001 0.00001 0.48374 D70 -2.48234 -0.00000 0.00003 -0.00000 0.00003 -2.48231 D71 -0.25663 0.00000 -0.00001 0.00000 -0.00001 -0.25664 D72 2.69709 0.00000 -0.00004 0.00001 -0.00003 2.69707 D73 2.76810 -0.00000 -0.00000 -0.00002 -0.00002 2.76807 D74 -0.23977 -0.00000 0.00001 -0.00001 0.00000 -0.23977 D75 -0.09081 0.00000 0.00008 0.00006 0.00015 -0.09066 D76 3.02367 -0.00000 0.00008 0.00006 0.00014 3.02381 D77 1.24834 0.00000 0.00008 0.00007 0.00016 1.24849 D78 -1.92037 0.00000 0.00008 0.00007 0.00015 -1.92022 D79 -2.68757 0.00000 0.00009 0.00009 0.00018 -2.68740 D80 0.42691 0.00000 0.00008 0.00008 0.00017 0.42708 D81 0.00531 0.00000 -0.00002 0.00001 -0.00001 0.00530 D82 -3.13560 0.00000 0.00001 -0.00000 0.00001 -3.13559 D83 3.13995 0.00000 -0.00006 0.00001 -0.00005 3.13991 D84 -0.00096 -0.00000 -0.00003 0.00000 -0.00003 -0.00098 D85 3.14111 -0.00000 -0.00046 0.00001 -0.00045 3.14065 D86 -0.00049 -0.00000 -0.00047 0.00001 -0.00045 -0.00095 D87 -0.00120 -0.00000 -0.00050 0.00002 -0.00048 -0.00168 D88 3.14039 -0.00000 -0.00050 0.00002 -0.00048 3.13991 D89 -3.14149 -0.00000 -0.00003 0.00000 -0.00003 -3.14152 D90 0.00026 -0.00000 -0.00006 0.00000 -0.00006 0.00020 D91 0.00011 -0.00000 -0.00003 -0.00000 -0.00003 0.00008 D92 -3.14132 -0.00000 -0.00006 -0.00000 -0.00006 -3.14138 D93 -3.14145 0.00000 0.00002 -0.00000 0.00002 -3.14143 D94 0.00007 0.00000 0.00002 -0.00000 0.00002 0.00009 D95 0.00013 0.00000 0.00002 0.00000 0.00002 0.00016 D96 -3.14153 0.00000 0.00002 0.00000 0.00002 -3.14151 D97 -0.00023 0.00000 0.00001 0.00000 0.00001 -0.00022 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14121 0.00000 0.00004 0.00000 0.00004 3.14125 D100 -0.00026 0.00000 0.00003 -0.00000 0.00003 -0.00023 D101 0.00011 0.00000 0.00001 0.00000 0.00001 0.00011 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 3.14157 0.00000 0.00002 0.00000 0.00002 -3.14159 D104 0.00018 0.00000 0.00002 -0.00000 0.00001 0.00020 D105 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D106 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D107 3.14153 0.00000 -0.00001 0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14148 -0.00000 -0.00001 -0.00000 -0.00001 3.14147 D112 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001327 0.000006 NO RMS Displacement 0.000240 0.000004 NO Predicted change in Energy=-2.037143D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733917 5.275750 7.319693 2 9 0 -1.123632 7.877720 3.771456 3 9 0 3.834819 9.718697 3.963367 4 8 0 3.139231 5.677163 4.877698 5 1 0 3.376015 5.429656 3.957868 6 7 0 5.317349 7.407730 0.969362 7 7 0 4.494049 6.002669 2.518500 8 7 0 4.996613 7.113338 3.109924 9 7 0 2.017241 7.547397 8.471955 10 7 0 -0.448972 9.374688 15.437303 11 6 0 4.706724 6.229412 1.236622 12 6 0 5.477694 7.936983 2.169408 13 6 0 4.934273 7.259621 4.554858 14 6 0 3.530763 6.986908 5.059529 15 6 0 2.380979 8.044321 4.920845 16 6 0 1.044942 7.519955 4.566908 17 6 0 0.091387 8.347343 4.105167 18 6 0 0.283939 9.777796 4.192693 19 6 0 1.559361 10.217597 4.182175 20 6 0 2.589777 9.395654 4.384922 21 6 0 3.040116 7.614713 6.291607 22 6 0 2.291029 6.927566 7.363557 23 6 0 1.090776 5.481828 8.896067 24 6 0 1.333590 6.743540 9.357597 25 6 0 0.942726 7.293564 10.668738 26 6 0 0.246276 6.522641 11.606328 27 6 0 -0.113782 7.052447 12.832381 28 6 0 0.220734 8.374437 13.142680 29 6 0 0.916191 9.154864 12.215214 30 6 0 1.271115 8.614284 10.991275 31 6 0 -0.149898 8.927925 14.412207 32 1 0 4.411320 5.520730 0.476238 33 1 0 5.924985 8.892583 2.399458 34 1 0 0.837894 6.466474 4.695791 35 1 0 -0.579249 10.398100 4.427926 36 1 0 3.647240 8.419910 6.691300 37 1 0 0.581412 4.666918 9.387866 38 1 0 -0.020844 5.496467 11.382927 39 1 0 -0.653098 6.447123 13.551517 40 1 0 1.175289 10.179378 12.455980 41 1 0 1.809762 9.212437 10.267455 42 1 0 5.279378 8.255966 4.811160 43 1 0 5.595569 6.521706 5.015478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246504 0.000000 3 F 5.951344 5.292660 0.000000 4 O 2.845940 4.923232 4.201648 0.000000 5 H 3.744601 5.125874 4.313514 0.981536 0.000000 6 N 7.596909 7.039805 4.062330 4.797307 4.075871 7 N 5.585534 6.053433 4.041174 2.739946 1.910530 8 N 5.634188 6.203168 2.977587 2.938962 2.485987 9 N 2.562882 5.662939 5.324049 4.204203 5.167986 10 N 9.352106 11.780834 12.252363 11.749559 12.726791 11 C 6.837456 6.567751 4.513365 4.002430 3.132982 12 C 6.900975 6.793200 3.015267 4.232024 3.728582 13 C 4.671438 6.139542 2.757846 2.414659 2.476557 14 C 3.356346 4.910811 2.959171 1.379055 1.913802 15 C 3.719966 3.692038 2.415357 2.486009 2.958697 16 C 3.617868 2.337403 3.603073 2.806870 3.189699 17 C 4.739806 1.344686 3.989235 4.125047 4.395836 18 C 5.670007 2.401871 3.558768 5.043522 5.340637 19 C 5.856308 3.583597 2.339762 4.857497 5.125907 20 C 5.130204 4.058309 1.353585 3.791030 4.065672 21 C 2.869471 4.874128 3.237129 2.400638 3.214598 22 C 1.743788 5.046374 4.662080 2.909029 3.875519 23 C 1.714950 6.074993 7.057787 4.514600 5.441585 24 C 2.543172 6.207195 6.648716 4.946412 5.920715 25 C 3.989193 7.223819 7.694639 6.401057 7.377725 26 C 4.705641 8.068339 9.028137 7.372820 8.335995 27 C 6.079505 9.154301 10.067758 8.703475 9.673113 28 C 6.767479 9.480184 9.956326 9.170760 10.148315 29 C 6.299391 8.780035 8.770934 8.418756 9.386782 30 C 4.984026 7.642194 7.561997 7.035081 8.002579 31 C 8.197005 10.736697 11.210778 10.596824 11.574245 32 H 7.352644 6.859267 5.487745 4.584270 3.633441 33 H 7.406432 7.252263 2.738078 4.923517 4.573592 34 H 3.017539 2.587198 4.482740 2.439724 2.839292 35 H 6.320722 2.660756 4.490144 6.026328 6.367928 36 H 3.733822 5.619669 3.027153 3.327144 4.060398 37 H 2.444645 6.690328 8.095080 5.282485 6.154385 38 H 4.431453 8.051149 9.367136 7.234413 8.165453 39 H 6.775367 9.895332 11.080489 9.497881 10.455003 40 H 7.123137 9.273814 8.911218 9.030912 9.981030 41 H 4.918593 7.251501 6.640684 6.581423 7.521533 42 H 5.267326 6.497891 2.223755 3.351847 3.512680 43 H 4.666280 6.966636 3.798412 2.601122 2.690266 6 7 8 9 10 6 N 0.000000 7 N 2.247632 0.000000 8 N 2.184386 1.354968 0.000000 9 N 8.197507 6.630565 6.149508 0.000000 10 N 15.698429 14.237255 13.665005 7.611653 0.000000 11 C 1.353781 1.319035 2.091559 7.830737 15.431568 12 C 1.321336 2.197951 1.339552 7.200598 14.602376 13 C 3.608942 2.433204 1.453657 4.892397 12.323978 14 C 4.483130 2.890239 2.442471 3.774857 11.368287 15 C 4.964044 3.795348 3.314770 3.604112 10.971526 16 C 5.586447 4.288877 4.231293 4.024365 11.128221 17 C 6.166589 5.234352 5.155048 4.839180 11.391432 18 C 6.429798 5.897418 5.520962 5.127485 11.275677 19 C 5.686826 5.398687 4.754035 5.073641 11.463935 20 C 4.801826 4.315337 3.553512 4.521913 11.462529 21 C 5.792662 4.353039 3.768603 2.409299 9.945602 22 C 7.090479 5.402158 5.044610 1.299114 8.870253 23 C 9.187256 7.247545 7.169159 2.303212 7.766141 24 C 9.309886 7.570380 7.251752 1.377652 6.860269 25 C 10.640877 8.983579 8.579170 2.458631 5.385825 26 C 11.817115 10.045027 9.752103 3.743091 4.826377 27 C 13.051997 11.345056 10.983898 4.878478 3.505820 28 C 13.232524 11.694431 11.182826 5.072189 2.591197 29 C 12.202125 10.805724 10.184497 4.219982 3.506258 30 C 10.875041 9.433756 8.845783 2.835828 4.827429 31 C 14.591499 13.098993 12.550733 6.472166 1.157525 32 H 2.150542 2.099986 3.132933 8.588974 16.195952 33 H 2.149228 3.226972 2.128931 7.345421 14.520507 34 H 5.902352 4.280558 4.497594 4.101057 11.202402 35 H 7.461491 6.978830 6.604319 5.587704 11.057609 36 H 6.046019 4.896162 4.044032 2.566887 9.704799 37 H 10.040537 8.017553 8.055528 3.346291 7.734370 38 H 11.857132 9.960852 9.809777 4.102909 5.626887 39 H 13.959930 12.182699 11.890751 5.843224 3.488337 40 H 12.521226 11.278856 10.552340 4.848573 3.489130 41 H 10.100231 8.806493 8.111257 2.457483 5.644070 42 H 3.934508 3.309135 2.068757 4.954295 12.123549 43 H 4.151326 2.778066 2.083247 5.079735 12.381050 11 12 13 14 15 11 C 0.000000 12 C 2.092912 0.000000 13 C 3.481924 2.538601 0.000000 14 C 4.070787 3.611922 1.516214 0.000000 15 C 4.719796 4.143859 2.696110 1.568233 0.000000 16 C 5.115169 5.056798 3.898052 2.589618 1.478251 17 C 5.832282 5.738280 4.983864 3.819803 2.449364 18 C 6.394561 5.870040 5.300753 4.368332 2.816509 19 C 5.872631 4.960420 4.503170 3.885039 2.437995 20 C 4.941492 3.921261 3.176189 2.672566 1.468643 21 C 5.499956 4.799809 2.594267 1.467273 1.580510 22 C 6.622864 6.176806 3.871148 2.617060 2.687391 23 C 8.503003 8.397664 6.064579 4.789345 4.902386 24 C 8.808666 8.382599 6.024746 4.833237 4.740657 25 C 10.211019 9.654974 7.301584 6.185078 5.972477 26 C 11.292138 10.882258 8.499629 7.339208 7.181097 27 C 12.584764 12.072530 9.697586 8.585117 8.354643 28 C 12.902692 12.175372 9.859562 8.844142 8.507303 29 C 11.977307 11.099944 8.855393 7.920848 7.522415 30 C 10.613401 9.796906 7.528699 6.552859 6.197320 31 C 14.299118 13.510657 11.216031 10.236571 9.862659 32 H 1.080592 3.137237 4.464567 4.891995 5.499574 33 H 3.151003 1.079891 2.879899 4.054611 4.431356 34 H 5.195180 5.483862 4.174837 2.766713 2.218414 35 H 7.450093 6.916976 6.345478 5.378415 3.813948 36 H 5.972796 4.902171 2.750838 2.174795 2.208845 37 H 9.268353 9.315205 7.001963 5.728484 5.882140 38 H 11.217603 11.003589 8.618842 7.404099 7.349750 39 H 13.432488 13.013789 10.621617 9.482084 9.286828 40 H 12.407548 11.373328 9.224027 8.393307 7.924041 41 H 9.942171 8.981028 6.797781 5.919232 5.502456 42 H 4.148755 2.668319 1.085122 2.174821 2.908185 43 H 3.892972 3.180726 1.092704 2.117021 3.558215 16 17 18 19 20 16 C 0.000000 17 C 1.344263 0.000000 18 C 2.411847 1.446006 0.000000 19 C 2.773070 2.378808 1.349162 0.000000 20 C 2.436777 2.723816 2.345182 1.333587 0.000000 21 C 2.638993 3.743297 4.084224 3.662969 2.647642 22 C 3.118478 4.179868 4.712388 4.634742 3.879817 23 C 4.785153 5.671215 6.420908 6.698348 6.157554 24 C 4.861774 5.630566 6.081506 6.237390 5.774012 25 C 6.106884 6.701917 6.967393 7.141828 6.827731 26 C 7.154435 7.721460 8.096878 8.396126 8.117568 27 C 8.359381 8.825141 9.068071 9.361819 9.173845 28 C 8.657559 9.038479 9.059563 9.245530 9.129818 29 C 7.822154 8.191780 8.071470 8.128517 8.010765 30 C 6.520829 6.991531 6.967711 7.001253 6.781837 31 C 10.016982 10.326198 10.263964 10.451716 10.405337 32 H 5.662418 6.310363 6.997851 6.627834 5.797487 33 H 5.513325 6.102261 5.985039 4.898205 3.913918 34 H 1.081343 2.108027 3.394824 3.854250 3.427219 35 H 3.307723 2.181635 1.088671 2.160238 3.324075 36 H 3.477775 4.397436 4.404395 3.726477 2.718398 37 H 5.621061 6.456979 7.293792 7.672395 7.171049 38 H 7.189473 7.817026 8.373896 8.754254 8.425621 39 H 9.206385 9.664297 9.977926 10.339054 10.160539 40 H 8.326283 8.617847 8.320919 8.282803 8.231463 41 H 5.995471 6.455617 6.288919 6.172818 5.936850 42 H 4.304859 5.236604 5.258601 4.252311 2.952037 43 H 4.680376 5.870062 6.284307 5.535791 4.206182 21 22 23 24 25 21 C 0.000000 22 C 1.477287 0.000000 23 C 3.890030 2.424738 0.000000 24 C 3.615448 2.219629 1.365243 0.000000 25 C 4.864304 3.588328 2.539029 1.474581 0.000000 26 C 6.102820 4.727165 3.023572 2.507556 1.399443 27 C 7.283196 5.975512 4.405948 3.776828 2.419855 28 C 7.447368 6.306966 5.211323 4.269089 2.794629 29 C 6.478599 5.512677 4.953626 3.762270 2.420068 30 C 5.120096 4.128629 3.772890 2.484449 1.398632 31 C 8.822973 7.722889 6.621379 5.702749 4.228300 32 H 6.331152 7.342341 9.051024 9.478725 10.911514 33 H 5.010413 6.458266 8.786851 8.609006 9.785742 34 H 2.952095 3.072651 4.321550 4.696266 6.030851 35 H 4.931567 5.375968 6.850037 6.427785 7.134584 36 H 1.084756 2.125635 4.475358 3.907983 4.939946 37 H 4.931688 3.482981 1.079536 2.208857 2.944563 38 H 6.306979 4.852643 2.724039 2.737087 2.160577 39 H 8.228572 6.869466 5.064199 4.650136 3.401990 40 H 6.932141 6.144260 5.894667 4.629256 3.402388 41 H 4.458010 3.726241 4.039194 2.673954 2.143561 42 H 2.759932 4.148446 6.475083 6.206993 7.351462 43 H 3.058351 4.074086 6.036014 6.088322 7.362340 26 27 28 29 30 26 C 0.000000 27 C 1.383309 0.000000 28 C 2.406279 1.398515 0.000000 29 C 2.783546 2.421135 1.397469 0.000000 30 C 2.409057 2.783334 2.406111 1.384278 0.000000 31 C 3.716894 2.452462 1.433672 2.452514 3.717583 32 H 11.926035 13.247527 13.643438 12.776009 11.401621 33 H 11.073879 12.194207 12.174718 11.022970 9.775237 34 H 6.936043 8.212987 8.681656 7.985944 6.665875 35 H 8.199398 9.057865 8.982323 8.026446 7.048646 36 H 6.270860 7.329947 7.305020 6.205837 4.916659 37 H 2.911631 4.247202 5.289084 5.314850 4.316053 38 H 1.083649 2.128527 3.381982 3.867119 3.397548 39 H 2.144374 1.083714 2.155289 3.402975 3.867043 40 H 3.867389 3.403098 2.154192 1.083849 2.145708 41 H 3.387044 3.865802 3.390306 2.143723 1.082517 42 H 8.631966 9.740361 9.747725 8.640917 7.374849 43 H 8.488476 9.694449 9.918310 8.981441 7.667459 31 32 33 34 35 31 C 0.000000 32 H 15.054066 0.000000 33 H 13.461485 4.166455 0.000000 34 H 10.071902 5.609672 6.085856 0.000000 35 H 10.101070 8.019373 6.977558 4.187808 0.000000 36 H 8.619091 6.900439 4.881746 3.961110 5.186455 37 H 6.628347 9.737264 9.759501 5.031874 7.667764 38 H 4.579093 11.772872 11.295539 6.811471 8.527009 39 H 2.673645 14.052383 13.176489 8.980386 9.942616 40 H 2.673776 13.254777 11.195941 8.609299 8.220457 41 H 4.593493 10.782612 8.884972 6.287152 6.419756 42 H 11.050279 5.198709 2.576508 4.789819 6.249729 43 H 11.273809 4.796780 3.545861 4.768723 7.314371 36 37 38 39 40 36 H 0.000000 37 H 5.545784 0.000000 38 H 6.634209 2.243018 0.000000 39 H 8.333510 4.693520 2.450770 0.000000 40 H 6.514431 6.336657 4.950943 4.298015 0.000000 41 H 4.097964 4.790017 4.289968 4.949516 2.475313 42 H 2.495131 7.476523 8.882304 10.717278 8.887426 43 H 3.194924 6.906503 8.552170 10.579006 9.395664 41 42 43 41 H 0.000000 42 H 6.536378 0.000000 43 H 7.011107 1.774649 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202447 0.0637663 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4369663458 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000472 -0.000321 0.000214 Rot= 1.000000 0.000007 -0.000002 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1998 1914. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001652 0.000001837 -0.000000182 2 9 0.000002501 0.000004141 -0.000000330 3 9 0.000002781 -0.000000865 -0.000000442 4 8 -0.000000644 0.000003457 0.000002138 5 1 0.000000425 -0.000000643 -0.000001956 6 7 -0.000000441 -0.000002209 0.000007017 7 7 -0.000000828 -0.000001469 0.000000319 8 7 0.000001857 -0.000001308 0.000003842 9 7 0.000000991 0.000000551 -0.000001675 10 7 -0.000004492 0.000006791 0.000014620 11 6 0.000002158 0.000002794 -0.000005458 12 6 0.000000313 0.000003078 -0.000006327 13 6 0.000003062 0.000001389 0.000000198 14 6 -0.000002427 -0.000009993 0.000000834 15 6 0.000002786 0.000006968 0.000005987 16 6 -0.000000023 -0.000002081 -0.000000947 17 6 -0.000001433 -0.000001708 0.000000249 18 6 0.000001674 0.000006815 -0.000001078 19 6 0.000000614 -0.000003652 0.000002935 20 6 -0.000000236 -0.000000113 -0.000000837 21 6 0.000000700 0.000003380 -0.000007299 22 6 -0.000003183 0.000000637 0.000000515 23 6 -0.000003734 -0.000002763 0.000001154 24 6 -0.000000774 -0.000001663 -0.000001005 25 6 -0.000001252 -0.000002364 -0.000000579 26 6 -0.000003005 -0.000001502 0.000002499 27 6 -0.000001512 -0.000003752 -0.000002249 28 6 0.000000670 0.000002818 -0.000000635 29 6 0.000000397 -0.000001736 -0.000002120 30 6 0.000000885 0.000005431 0.000002277 31 6 0.000002803 -0.000009512 -0.000015351 32 1 -0.000000238 -0.000000300 0.000001211 33 1 0.000001866 -0.000001539 0.000001280 34 1 0.000000265 0.000001752 0.000000207 35 1 0.000000660 0.000000370 -0.000000538 36 1 0.000001108 -0.000002682 0.000001449 37 1 -0.000001610 0.000001059 -0.000000328 38 1 -0.000001448 0.000000742 -0.000000718 39 1 -0.000001544 -0.000000302 -0.000000804 40 1 0.000000363 -0.000000180 0.000000146 41 1 -0.000000369 -0.000001052 0.000000923 42 1 0.000000823 -0.000000766 0.000000311 43 1 -0.000002160 0.000000145 0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015351 RMS 0.000003276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016857 RMS 0.000001550 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.74D-09 DEPred=-2.04D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.09D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00054 0.00183 0.00279 0.00814 0.01050 Eigenvalues --- 0.01327 0.01461 0.01526 0.01637 0.01804 Eigenvalues --- 0.01855 0.01887 0.01961 0.02096 0.02103 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02283 0.02401 Eigenvalues --- 0.02420 0.02454 0.02525 0.02543 0.02602 Eigenvalues --- 0.02914 0.03567 0.04310 0.04819 0.05379 Eigenvalues --- 0.05569 0.05638 0.05871 0.06511 0.06990 Eigenvalues --- 0.08496 0.08798 0.09417 0.09980 0.12312 Eigenvalues --- 0.13121 0.15586 0.15858 0.15922 0.15991 Eigenvalues --- 0.16000 0.16001 0.16010 0.16108 0.16196 Eigenvalues --- 0.16543 0.17718 0.18399 0.20544 0.21184 Eigenvalues --- 0.22026 0.22616 0.22875 0.22943 0.23692 Eigenvalues --- 0.23953 0.24183 0.24386 0.24592 0.25003 Eigenvalues --- 0.25050 0.25728 0.25981 0.26281 0.28060 Eigenvalues --- 0.29360 0.30284 0.30895 0.31647 0.32570 Eigenvalues --- 0.33304 0.33583 0.34501 0.34998 0.35066 Eigenvalues --- 0.35296 0.35331 0.35370 0.35410 0.35476 Eigenvalues --- 0.35495 0.35625 0.35735 0.35840 0.35957 Eigenvalues --- 0.35974 0.36342 0.36509 0.40451 0.42165 Eigenvalues --- 0.42754 0.43638 0.44826 0.46066 0.46714 Eigenvalues --- 0.46914 0.47739 0.48283 0.49490 0.49958 Eigenvalues --- 0.50076 0.51289 0.52196 0.52427 0.53335 Eigenvalues --- 0.55202 0.56317 0.56851 0.58768 0.60923 Eigenvalues --- 0.64929 0.67104 1.57759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.03832772D-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: 1.19258 -0.19258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R4 2.55791 0.00000 -0.00000 -0.00000 -0.00000 2.55790 R5 1.85483 0.00000 0.00000 0.00001 0.00001 1.85484 R6 2.60604 -0.00000 -0.00000 -0.00000 -0.00000 2.60603 R7 2.55828 -0.00000 -0.00000 -0.00001 -0.00001 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49261 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00002 -0.00000 0.00001 0.00000 2.18741 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96353 0.00000 0.00000 0.00002 0.00002 2.96355 R22 2.77274 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79349 0.00000 0.00000 0.00001 0.00001 2.79350 R24 2.77533 -0.00000 0.00000 0.00000 0.00001 2.77534 R25 2.98673 -0.00000 -0.00001 -0.00003 -0.00004 2.98669 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73255 0.00000 -0.00000 0.00001 0.00001 2.73256 R29 2.54955 -0.00000 -0.00000 -0.00001 -0.00001 2.54954 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52011 -0.00000 -0.00000 -0.00001 -0.00001 2.52010 R32 2.79167 0.00000 0.00000 0.00001 0.00001 2.79168 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64456 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64303 0.00000 0.00000 0.00001 0.00001 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00001 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64281 0.00000 0.00000 0.00000 0.00000 2.64281 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70925 -0.00000 0.00000 -0.00000 -0.00000 2.70925 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00001 1.55366 A2 1.86979 0.00000 -0.00001 0.00001 0.00000 1.86979 A3 1.79678 0.00000 0.00000 0.00001 0.00001 1.79679 A4 1.79618 -0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00001 2.09492 A7 2.28026 0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00001 -0.00001 1.99786 A10 2.15942 0.00000 0.00000 0.00001 0.00001 2.15943 A11 2.12591 -0.00000 -0.00000 -0.00000 -0.00000 2.12590 A12 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 -0.00000 0.00000 -0.00000 2.21203 A14 2.14514 -0.00000 0.00000 0.00000 0.00000 2.14514 A15 1.93098 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00001 1.90192 A18 1.96159 0.00000 -0.00000 0.00000 0.00000 1.96160 A19 1.87385 -0.00000 -0.00000 -0.00001 -0.00001 1.87384 A20 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97115 0.00000 -0.00000 0.00001 0.00000 1.97116 A22 2.00486 0.00000 -0.00000 0.00001 0.00001 2.00487 A23 2.00661 -0.00000 -0.00000 0.00000 0.00000 2.00661 A24 2.12699 -0.00000 0.00000 0.00000 0.00000 2.12700 A25 2.10839 0.00000 0.00000 -0.00001 -0.00001 2.10839 A26 2.03156 -0.00000 -0.00000 -0.00001 -0.00001 2.03155 A27 2.15130 0.00000 -0.00000 -0.00001 -0.00001 2.15129 A28 1.94713 -0.00000 -0.00000 -0.00000 -0.00000 1.94712 A29 2.08077 -0.00000 -0.00000 -0.00001 -0.00001 2.08077 A30 2.10284 0.00000 0.00001 0.00003 0.00004 2.10288 A31 2.10020 -0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08300 -0.00000 -0.00000 -0.00000 -0.00000 2.08299 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10742 0.00000 -0.00000 0.00000 0.00000 2.10742 A35 2.07240 -0.00000 -0.00000 -0.00001 -0.00001 2.07239 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03520 -0.00000 -0.00000 -0.00002 -0.00002 2.03517 A38 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06140 A39 2.17183 0.00000 0.00000 0.00001 0.00001 2.17184 A40 2.12743 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0.00000 0.00000 -0.00001 -0.00000 3.14183 D1 0.00915 0.00000 -0.00000 0.00001 0.00001 0.00916 D2 3.12512 0.00000 -0.00000 -0.00001 -0.00002 3.12510 D3 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00779 D4 3.14011 -0.00000 0.00001 -0.00001 -0.00000 3.14010 D5 -0.81332 0.00000 -0.00002 -0.00001 -0.00002 -0.81335 D6 1.73314 0.00000 -0.00001 0.00001 0.00000 1.73315 D7 2.95413 -0.00000 -0.00002 -0.00000 -0.00002 2.95411 D8 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D10 0.00767 0.00000 -0.00000 0.00000 0.00000 0.00767 D11 -3.13194 -0.00000 0.00000 -0.00001 -0.00001 -3.13195 D12 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00012 D13 3.12650 -0.00000 0.00000 -0.00002 -0.00002 3.12648 D14 0.00525 -0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13692 -0.00000 0.00000 0.00000 0.00000 -3.13692 D16 -0.00503 -0.00000 0.00000 -0.00000 0.00000 -0.00503 D17 3.13467 0.00000 0.00000 0.00001 0.00001 3.13468 D18 -3.12952 0.00000 -0.00000 0.00002 0.00002 -3.12951 D19 0.01017 0.00000 -0.00000 0.00003 0.00003 0.01020 D20 -0.87093 0.00000 0.00002 0.00004 0.00005 -0.87088 D21 -3.02771 0.00000 0.00002 0.00003 0.00005 -3.02766 D22 1.18540 -0.00000 0.00002 0.00003 0.00005 1.18545 D23 2.25202 0.00000 0.00002 0.00001 0.00004 2.25206 D24 0.09525 -0.00000 0.00002 0.00001 0.00003 0.09528 D25 -1.97483 -0.00000 0.00003 0.00001 0.00003 -1.97480 D26 -0.00783 -0.00000 0.00000 -0.00001 -0.00001 -0.00784 D27 -3.12534 -0.00000 0.00000 0.00001 0.00001 -3.12533 D28 0.00162 0.00000 0.00000 0.00001 0.00001 0.00163 D29 -3.14062 0.00000 -0.00000 0.00001 0.00000 -3.14062 D30 1.15028 0.00000 0.00000 -0.00001 -0.00001 1.15027 D31 -1.34919 -0.00000 -0.00000 -0.00004 -0.00004 -1.34923 D32 -2.65783 0.00000 0.00000 -0.00001 -0.00001 -2.65784 D33 -3.01816 0.00000 0.00000 -0.00001 -0.00001 -3.01817 D34 0.76555 -0.00000 -0.00000 -0.00004 -0.00004 0.76551 D35 -0.54308 0.00000 -0.00000 -0.00001 -0.00001 -0.54309 D36 -0.92316 -0.00000 0.00000 -0.00001 -0.00001 -0.92317 D37 2.86056 -0.00000 -0.00000 -0.00004 -0.00004 2.86052 D38 1.55192 0.00000 -0.00000 -0.00001 -0.00001 1.55191 D39 -0.03805 -0.00000 -0.00000 -0.00000 -0.00001 -0.03805 D40 -2.56376 0.00000 0.00001 0.00004 0.00005 -2.56371 D41 2.45012 0.00000 0.00000 0.00002 0.00002 2.45014 D42 -0.07559 0.00000 0.00001 0.00007 0.00008 -0.07551 D43 0.10065 -0.00000 0.00000 -0.00000 -0.00000 0.10065 D44 2.67413 -0.00000 -0.00000 -0.00003 -0.00004 2.67409 D45 -2.36188 -0.00000 0.00000 -0.00001 -0.00001 -2.36188 D46 0.21160 -0.00000 -0.00000 -0.00003 -0.00004 0.21157 D47 -2.85204 -0.00000 0.00001 0.00003 0.00004 -2.85199 D48 0.30398 0.00000 0.00001 0.00005 0.00006 0.30404 D49 -0.25659 -0.00000 -0.00000 -0.00001 -0.00001 -0.25660 D50 2.89944 -0.00000 0.00000 0.00000 0.00000 2.89944 D51 2.32268 0.00000 0.00001 0.00003 0.00004 2.32273 D52 -0.80448 0.00000 0.00001 0.00005 0.00006 -0.80442 D53 0.02920 0.00000 -0.00001 -0.00000 -0.00001 0.02919 D54 3.04151 -0.00000 -0.00001 -0.00003 -0.00005 3.04146 D55 -2.52238 0.00000 0.00001 0.00004 0.00005 -2.52233 D56 0.48993 0.00000 0.00000 0.00001 0.00001 0.48994 D57 1.18959 0.00000 -0.00000 0.00001 0.00001 1.18959 D58 -2.08129 0.00000 -0.00001 -0.00002 -0.00003 -2.08132 D59 -0.21534 0.00000 -0.00000 -0.00000 -0.00001 -0.21534 D60 -2.56697 0.00000 -0.00001 -0.00002 -0.00002 -2.56699 D61 2.31320 0.00000 0.00001 0.00003 0.00004 2.31323 D62 -0.03844 0.00000 0.00000 0.00002 0.00002 -0.03842 D63 3.13303 -0.00000 -0.00000 -0.00000 -0.00000 3.13303 D64 -0.20411 -0.00000 -0.00000 0.00000 0.00000 -0.20411 D65 -0.02313 -0.00000 -0.00000 -0.00001 -0.00002 -0.02315 D66 2.92291 -0.00000 -0.00000 -0.00001 -0.00001 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46766 0.00000 0.00000 0.00001 0.00002 0.46768 D69 0.48374 -0.00000 0.00000 -0.00001 -0.00001 0.48373 D70 -2.48231 -0.00000 0.00001 0.00001 0.00001 -2.48230 D71 -0.25664 0.00000 -0.00000 0.00002 0.00001 -0.25663 D72 2.69707 0.00000 -0.00001 -0.00000 -0.00001 2.69706 D73 2.76807 -0.00000 -0.00000 -0.00005 -0.00005 2.76802 D74 -0.23977 -0.00000 0.00000 -0.00002 -0.00002 -0.23979 D75 -0.09066 0.00000 0.00003 0.00011 0.00014 -0.09053 D76 3.02381 -0.00000 0.00003 0.00008 0.00011 3.02392 D77 1.24849 0.00000 0.00003 0.00011 0.00014 1.24864 D78 -1.92022 0.00000 0.00003 0.00009 0.00012 -1.92010 D79 -2.68740 0.00000 0.00003 0.00013 0.00017 -2.68723 D80 0.42708 0.00000 0.00003 0.00011 0.00014 0.42722 D81 0.00530 0.00000 -0.00000 -0.00000 -0.00000 0.00529 D82 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13559 D83 3.13991 0.00000 -0.00001 0.00001 -0.00000 3.13990 D84 -0.00098 -0.00000 -0.00001 0.00001 0.00000 -0.00098 D85 3.14065 -0.00000 -0.00009 0.00008 -0.00001 3.14064 D86 -0.00095 -0.00000 -0.00009 0.00008 -0.00001 -0.00096 D87 -0.00168 -0.00000 -0.00009 0.00008 -0.00001 -0.00169 D88 3.13991 -0.00000 -0.00009 0.00008 -0.00002 3.13989 D89 -3.14152 -0.00000 -0.00001 0.00000 -0.00000 -3.14152 D90 0.00020 -0.00000 -0.00001 0.00001 -0.00000 0.00020 D91 0.00008 -0.00000 -0.00001 0.00000 -0.00000 0.00008 D92 -3.14138 -0.00000 -0.00001 0.00001 -0.00000 -3.14138 D93 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D96 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D97 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00021 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14125 0.00000 0.00001 -0.00001 0.00000 3.14125 D100 -0.00023 0.00000 0.00001 -0.00000 0.00000 -0.00023 D101 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D104 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D105 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D106 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-1.064066D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734145 5.275696 7.319768 2 9 0 -1.123643 7.877817 3.771648 3 9 0 3.834853 9.718654 3.963282 4 8 0 3.139216 5.677164 4.877687 5 1 0 3.375946 5.429665 3.957837 6 7 0 5.317283 7.407702 0.969303 7 7 0 4.493940 6.002675 2.518440 8 7 0 4.996592 7.113304 3.109868 9 7 0 2.017278 7.547401 8.471956 10 7 0 -0.449207 9.374717 15.437203 11 6 0 4.706591 6.229423 1.236557 12 6 0 5.477699 7.936931 2.169348 13 6 0 4.934290 7.259584 4.554806 14 6 0 3.530787 6.986896 5.059518 15 6 0 2.381020 8.044351 4.920916 16 6 0 1.044951 7.520012 4.567035 17 6 0 0.091399 8.347414 4.105309 18 6 0 0.283985 9.777868 4.192795 19 6 0 1.559420 10.217611 4.182227 20 6 0 2.589835 9.395667 4.384942 21 6 0 3.040201 7.614706 6.291619 22 6 0 2.291129 6.927556 7.363583 23 6 0 1.090956 5.481773 8.896125 24 6 0 1.333668 6.743521 9.357612 25 6 0 0.942737 7.293558 10.668727 26 6 0 0.246313 6.522612 11.606320 27 6 0 -0.113807 7.052425 12.832349 28 6 0 0.220618 8.374447 13.142621 29 6 0 0.916045 9.154896 12.215152 30 6 0 1.271034 8.614311 10.991237 31 6 0 -0.150079 8.927942 14.412125 32 1 0 4.411116 5.520767 0.476176 33 1 0 5.925068 8.892496 2.399392 34 1 0 0.837878 6.466541 4.695960 35 1 0 -0.579175 10.398198 4.428056 36 1 0 3.647384 8.419860 6.691309 37 1 0 0.581642 4.666845 9.387946 38 1 0 -0.020736 5.496416 11.382936 39 1 0 -0.653102 6.447085 13.551488 40 1 0 1.175070 10.179434 12.455898 41 1 0 1.809658 9.212479 10.267414 42 1 0 5.279424 8.255921 4.811098 43 1 0 5.595577 6.521656 5.015414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246631 0.000000 3 F 5.951373 5.292645 0.000000 4 O 2.845902 4.923226 4.201630 0.000000 5 H 3.744568 5.125857 4.313474 0.981540 0.000000 6 N 7.596890 7.039863 4.062267 4.797313 4.075876 7 N 5.585492 6.053422 4.041097 2.739942 1.910528 8 N 5.634147 6.203201 2.977550 2.938967 2.485998 9 N 2.562878 5.662814 5.324102 4.204200 5.167983 10 N 9.352098 11.780524 12.252441 11.749555 12.726785 11 C 6.837433 6.567763 4.513280 4.002435 3.132985 12 C 6.900956 6.793274 3.015242 4.232039 3.728599 13 C 4.671376 6.139551 2.757841 2.414663 2.476572 14 C 3.356316 4.910811 2.959171 1.379053 1.913803 15 C 3.719998 3.692047 2.415365 2.486022 2.958713 16 C 3.617939 2.337405 3.603068 2.806874 3.189704 17 C 4.739916 1.344685 3.989225 4.125044 4.395823 18 C 5.670139 2.401868 3.558771 5.043530 5.340627 19 C 5.856382 3.583579 2.339762 4.857476 5.125870 20 C 5.130259 4.058314 1.353584 3.791026 4.065656 21 C 2.869466 4.874123 3.237163 2.400640 3.214602 22 C 1.743786 5.046351 4.662120 2.909022 3.875514 23 C 1.714953 6.075010 7.057838 4.514575 5.441561 24 C 2.543167 6.207092 6.648769 4.946397 5.920699 25 C 3.989188 7.223641 7.694701 6.401046 7.377713 26 C 4.705632 8.068175 9.028196 7.372799 8.335972 27 C 6.079493 9.154089 10.067822 8.703455 9.673090 28 C 6.767469 9.479917 9.956397 9.170751 10.148305 29 C 6.299386 8.779751 8.771010 8.418758 9.386783 30 C 4.984025 7.641948 7.562069 7.035085 8.002583 31 C 8.196995 10.736403 11.210853 10.596817 11.574235 32 H 7.352617 6.859254 5.487645 4.584266 3.633434 33 H 7.406427 7.252377 2.738118 4.923543 4.573617 34 H 3.017577 2.587202 4.482735 2.439733 2.839318 35 H 6.320876 2.660759 4.490149 6.026339 6.367921 36 H 3.733792 5.619691 3.027233 3.327136 4.060395 37 H 2.444652 6.690377 8.095130 5.282458 6.154356 38 H 4.431440 8.051036 9.367183 7.234378 8.165415 39 H 6.775355 9.895135 11.080551 9.497856 10.454975 40 H 7.123134 9.273496 8.911301 9.030924 9.981042 41 H 4.918595 7.251245 6.640761 6.581438 7.521549 42 H 5.267273 6.497898 2.223773 3.351852 3.512692 43 H 4.666167 6.966638 3.798412 2.601124 2.690292 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197521 6.630565 6.149531 0.000000 10 N 15.698461 14.237268 13.665061 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830739 15.431574 12 C 1.321334 2.197952 1.339554 7.200633 14.602446 13 C 3.608941 2.433211 1.453659 4.892429 12.324057 14 C 4.483136 2.890230 2.442477 3.774866 11.368306 15 C 4.964093 3.795361 3.314809 3.604046 10.971433 16 C 5.586512 4.288890 4.231337 4.024249 11.128027 17 C 6.166641 5.234341 5.155080 4.839074 11.391199 18 C 6.429828 5.897395 5.520987 5.127427 11.275496 19 C 5.686827 5.398637 4.754032 5.073601 11.463836 20 C 4.801830 4.315303 3.553516 4.521901 11.462490 21 C 5.792668 4.353031 3.768608 2.409309 9.945618 22 C 7.090485 5.402147 5.044613 1.299112 8.870252 23 C 9.187250 7.247518 7.169146 2.303217 7.766132 24 C 9.309890 7.570366 7.251762 1.377654 6.860267 25 C 10.640889 8.983574 8.579195 2.458634 5.385823 26 C 11.817117 10.045011 9.752116 3.743093 4.826377 27 C 13.052005 11.345044 10.983921 4.878478 3.505824 28 C 13.232546 11.694435 11.182868 5.072189 2.591199 29 C 12.202160 10.805742 10.184555 4.219985 3.506258 30 C 10.875073 9.433772 8.845834 2.835834 4.827428 31 C 14.591527 13.099002 12.550783 6.472166 1.157527 32 H 2.150543 2.099985 3.132937 8.588958 16.195925 33 H 2.149225 3.226974 2.128935 7.345484 14.520620 34 H 5.902443 4.280603 4.497654 4.100901 11.202159 35 H 7.461519 6.978808 6.604342 5.587642 11.057383 36 H 6.046022 4.896149 4.044029 2.566931 9.704868 37 H 10.040525 8.017520 8.055508 3.346295 7.734354 38 H 11.857117 9.960818 9.809769 4.102907 5.626890 39 H 13.959931 12.182680 11.890766 5.843225 3.488341 40 H 12.521274 11.278887 10.552415 4.848578 3.489129 41 H 10.100274 8.806521 8.111322 2.457491 5.644068 42 H 3.934502 3.309137 2.068756 4.954339 12.123655 43 H 4.151330 2.778097 2.083251 5.079770 12.381157 11 12 13 14 15 11 C 0.000000 12 C 2.092914 0.000000 13 C 3.481933 2.538603 0.000000 14 C 4.070787 3.611941 1.516216 0.000000 15 C 4.719825 4.143923 2.696124 1.568243 0.000000 16 C 5.115204 5.056875 3.898067 2.589620 1.478257 17 C 5.832292 5.738351 4.983875 3.819805 2.449372 18 C 6.394549 5.870099 5.300768 4.368347 2.816522 19 C 5.872589 4.960453 4.503163 3.885028 2.437980 20 C 4.941466 3.921292 3.176188 2.672568 1.468648 21 C 5.499956 4.799828 2.594263 1.467274 1.580488 22 C 6.622862 6.176824 3.871146 2.617058 2.687365 23 C 8.502987 8.397670 6.064559 4.789335 4.902383 24 C 8.808657 8.382623 6.024761 4.833237 4.740609 25 C 10.211015 9.655013 7.301622 6.185085 5.972410 26 C 11.292123 10.882286 8.499653 7.339207 7.181037 27 C 12.584751 12.072568 9.697624 8.585119 8.354570 28 C 12.902692 12.175429 9.859624 8.844155 8.507216 29 C 11.977320 11.100014 8.855473 7.920871 7.522322 30 C 10.613413 9.796969 7.528770 6.552882 6.197234 31 C 14.299120 13.510721 11.216103 10.236586 9.862567 32 H 1.080591 3.137241 4.464574 4.891987 5.499589 33 H 3.151004 1.079890 2.879904 4.054646 4.431445 34 H 5.195252 5.483955 4.174857 2.766713 2.218417 35 H 7.450079 6.917032 6.345491 5.378431 3.813957 36 H 5.972793 4.902184 2.750820 2.174792 2.208840 37 H 9.268333 9.315203 7.001934 5.728471 5.882148 38 H 11.217573 11.003596 8.618840 7.404085 7.349701 39 H 13.432469 13.013819 10.621648 9.482083 9.286761 40 H 12.407572 11.373415 9.224127 8.393339 7.923941 41 H 9.942194 8.981104 6.797868 5.919264 5.502365 42 H 4.148756 2.668317 1.085123 2.174826 2.908190 43 H 3.893001 3.180722 1.092703 2.117015 3.558217 16 17 18 19 20 16 C 0.000000 17 C 1.344264 0.000000 18 C 2.411853 1.446008 0.000000 19 C 2.773048 2.378790 1.349156 0.000000 20 C 2.436781 2.723823 2.345196 1.333582 0.000000 21 C 2.638973 3.743293 4.084246 3.662972 2.647653 22 C 3.118436 4.179851 4.712410 4.634748 3.879832 23 C 4.785139 5.671237 6.420977 6.698392 6.157594 24 C 4.861679 5.630487 6.081482 6.237377 5.774017 25 C 6.106749 6.701779 6.967313 7.141783 6.827719 26 C 7.154311 7.721338 8.096818 8.396096 8.117563 27 C 8.359233 8.824983 9.067975 9.361768 9.173829 28 C 8.657382 9.038276 9.059415 9.245448 9.129787 29 C 7.821966 8.191557 8.071295 8.128418 8.010726 30 C 6.520657 6.991335 6.967564 7.001168 6.781805 31 C 10.016794 10.325976 10.263795 10.451624 10.405301 32 H 5.662435 6.310348 6.997812 6.627769 5.797445 33 H 5.513431 6.102373 5.985148 4.898296 3.913997 34 H 1.081343 2.108028 3.394828 3.854228 3.427223 35 H 3.307727 2.181640 1.088670 2.160240 3.324087 36 H 3.477776 4.397462 4.404454 3.726526 2.718444 37 H 5.621068 6.457025 7.293884 7.672455 7.171097 38 H 7.189377 7.816944 8.373877 8.754244 8.425625 39 H 9.206246 9.664152 9.977845 10.339013 10.160528 40 H 8.326081 8.617597 8.320707 8.282682 8.231414 41 H 5.995293 6.455407 6.288747 6.172715 5.936809 42 H 4.304868 5.236612 5.258615 4.252309 2.952036 43 H 4.680380 5.870065 6.284316 5.535779 4.206176 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890040 2.424745 0.000000 24 C 3.615457 2.219629 1.365242 0.000000 25 C 4.864316 3.588328 2.539025 1.474582 0.000000 26 C 6.102829 4.727163 3.023561 2.507555 1.399444 27 C 7.283205 5.975509 4.405934 3.776824 2.419853 28 C 7.447381 6.306964 5.211312 4.269086 2.794625 29 C 6.478616 5.512678 4.953621 3.762270 2.420066 30 C 5.120114 4.128633 3.772892 2.484453 1.398635 31 C 8.822987 7.722887 6.621367 5.702745 4.228296 32 H 6.331143 7.342328 9.050996 9.478698 10.911487 33 H 5.010452 6.458304 8.786877 8.609057 9.785813 34 H 2.952056 3.072569 4.321481 4.696117 6.030663 35 H 4.931591 5.375995 6.850125 6.427764 7.134493 36 H 1.084756 2.125641 4.475365 3.908013 4.939993 37 H 4.931697 3.482988 1.079535 2.208857 2.944557 38 H 6.306980 4.852636 2.724023 2.737082 2.160577 39 H 8.228580 6.869463 5.064185 4.650132 3.401989 40 H 6.932163 6.144264 5.894665 4.629258 3.402387 41 H 4.458033 3.726248 4.039199 2.673960 2.143563 42 H 2.759931 4.148451 6.475076 6.207023 7.351518 43 H 3.058334 4.074068 6.035966 6.088332 7.362385 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406278 1.398517 0.000000 29 C 2.783547 2.421139 1.397469 0.000000 30 C 2.409063 2.783337 2.406109 1.384275 0.000000 31 C 3.716891 2.452463 1.433671 2.452513 3.717580 32 H 11.925996 13.247487 13.643409 12.775992 11.401607 33 H 11.073939 12.194279 12.174814 11.023080 9.775337 34 H 6.935861 8.212781 8.681428 7.985712 6.665661 35 H 8.199334 9.057754 8.982143 8.026229 7.048466 36 H 6.270898 7.329993 7.305082 6.205911 4.916730 37 H 2.911615 4.247182 5.289068 5.314840 4.316051 38 H 1.083649 2.128526 3.381982 3.867120 3.397553 39 H 2.144372 1.083715 2.155292 3.402978 3.867047 40 H 3.867392 3.403102 2.154193 1.083850 2.145706 41 H 3.387049 3.865804 3.390304 2.143722 1.082516 42 H 8.632011 9.740421 9.747812 8.641021 7.374940 43 H 8.488503 9.694496 9.918393 8.981548 7.667551 31 32 33 34 35 31 C 0.000000 32 H 15.054037 0.000000 33 H 13.461590 4.166457 0.000000 34 H 10.071664 5.609733 6.085966 0.000000 35 H 10.100862 8.019333 6.977664 4.187808 0.000000 36 H 8.619157 6.900428 4.881780 3.961085 5.186515 37 H 6.628329 9.737232 9.759519 5.031828 7.667882 38 H 4.579092 11.772821 11.295574 6.811314 8.526997 39 H 2.673645 14.052337 13.176555 8.980188 9.942524 40 H 2.673775 13.254770 11.196071 8.609059 8.220188 41 H 4.593491 10.782609 8.885086 6.286941 6.419545 42 H 11.050377 5.198710 2.576511 4.789830 6.249740 43 H 11.273906 4.796812 3.545845 4.768730 7.314379 36 37 38 39 40 36 H 0.000000 37 H 5.545786 0.000000 38 H 6.634229 2.242997 0.000000 39 H 8.333551 4.693499 2.450771 0.000000 40 H 6.514517 6.336650 4.950945 4.298018 0.000000 41 H 4.098049 4.790019 4.289972 4.949519 2.475311 42 H 2.495120 7.476507 8.882321 10.717330 8.887552 43 H 3.194880 6.906439 8.552160 10.579042 9.395799 41 42 43 41 H 0.000000 42 H 6.536487 0.000000 43 H 7.011221 1.774648 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202496 0.0637668 0.0616413 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4385573902 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000109 -0.000050 0.000035 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1998 1914. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 -0.000000666 -0.000000195 2 9 0.000001944 0.000003167 -0.000000119 3 9 0.000002828 -0.000000318 -0.000000264 4 8 0.000000312 0.000002305 -0.000001685 5 1 0.000000135 0.000000454 0.000000779 6 7 0.000001434 0.000000762 0.000002162 7 7 -0.000001086 -0.000000957 0.000000760 8 7 0.000001581 -0.000001379 0.000001677 9 7 -0.000000272 0.000000683 -0.000000379 10 7 -0.000003047 0.000004576 0.000010063 11 6 0.000001271 0.000001074 0.000000145 12 6 -0.000000547 0.000000704 -0.000003994 13 6 0.000001219 0.000000825 -0.000000789 14 6 -0.000003421 -0.000007005 0.000001253 15 6 0.000003232 0.000004748 0.000001087 16 6 -0.000000403 0.000000792 -0.000000428 17 6 -0.000000702 -0.000002340 -0.000000308 18 6 0.000002285 0.000004546 0.000000230 19 6 0.000001801 0.000000698 0.000001197 20 6 -0.000001778 -0.000002719 0.000000573 21 6 0.000001840 0.000001965 -0.000003088 22 6 -0.000001729 -0.000000146 0.000000822 23 6 -0.000001493 -0.000000725 -0.000001116 24 6 -0.000000619 -0.000000667 0.000000035 25 6 -0.000000792 -0.000000777 -0.000000457 26 6 -0.000001605 -0.000000886 -0.000000215 27 6 -0.000001866 -0.000001492 0.000000180 28 6 0.000000189 0.000001062 -0.000000388 29 6 0.000000276 0.000000008 -0.000000492 30 6 -0.000000029 0.000001025 0.000000645 31 6 0.000001164 -0.000006945 -0.000010599 32 1 0.000000049 0.000000071 0.000000761 33 1 0.000001567 -0.000001121 0.000001663 34 1 0.000000246 0.000001166 -0.000000371 35 1 0.000000896 0.000000707 -0.000000303 36 1 0.000000512 -0.000001548 0.000001456 37 1 -0.000001504 0.000000806 -0.000000731 38 1 -0.000001507 0.000000640 -0.000000576 39 1 -0.000001432 -0.000000036 -0.000000877 40 1 0.000000184 -0.000000796 0.000000268 41 1 -0.000000031 -0.000000801 0.000000457 42 1 0.000000513 -0.000000791 0.000000601 43 1 -0.000001021 -0.000000669 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010599 RMS 0.000002118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011594 RMS 0.000000960 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.38D-09 DEPred=-1.06D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.23D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00049 0.00183 0.00297 0.00697 0.01047 Eigenvalues --- 0.01318 0.01462 0.01531 0.01652 0.01804 Eigenvalues --- 0.01855 0.01888 0.01951 0.02095 0.02111 Eigenvalues --- 0.02119 0.02169 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02240 0.02255 0.02381 Eigenvalues --- 0.02410 0.02457 0.02524 0.02546 0.02604 Eigenvalues --- 0.02856 0.03562 0.04337 0.04647 0.05415 Eigenvalues --- 0.05612 0.05638 0.05868 0.06492 0.07059 Eigenvalues --- 0.08554 0.08754 0.09274 0.10150 0.12390 Eigenvalues --- 0.13043 0.15318 0.15858 0.15959 0.15999 Eigenvalues --- 0.16001 0.16006 0.16010 0.16057 0.16171 Eigenvalues --- 0.16699 0.17761 0.18506 0.20542 0.21139 Eigenvalues --- 0.22033 0.22747 0.22866 0.22988 0.23728 Eigenvalues --- 0.23969 0.24174 0.24383 0.24453 0.24998 Eigenvalues --- 0.25058 0.25723 0.25978 0.26147 0.28325 Eigenvalues --- 0.29242 0.30177 0.30712 0.31713 0.32490 Eigenvalues --- 0.33275 0.33839 0.34419 0.35000 0.35069 Eigenvalues --- 0.35277 0.35324 0.35345 0.35407 0.35476 Eigenvalues --- 0.35488 0.35607 0.35731 0.35824 0.35972 Eigenvalues --- 0.36018 0.36438 0.36753 0.40420 0.42188 Eigenvalues --- 0.42754 0.43912 0.44464 0.46070 0.46464 Eigenvalues --- 0.46919 0.47918 0.48400 0.49090 0.49884 Eigenvalues --- 0.50143 0.51127 0.51744 0.52542 0.53651 Eigenvalues --- 0.55440 0.56356 0.58024 0.59118 0.60944 Eigenvalues --- 0.64946 0.68672 1.42511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.89685523D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.92007415D-04 Quartic linear search produced a step of 0.31243. Iteration 1 RMS(Cart)= 0.00018123 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 3.29528 0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54109 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55790 0.00000 -0.00000 0.00000 0.00000 2.55790 R5 1.85484 -0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60603 -0.00000 -0.00000 -0.00001 -0.00001 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55826 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18741 0.00001 0.00000 0.00001 0.00001 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00001 0.00000 0.00001 2.96356 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79350 0.00000 0.00000 0.00000 0.00001 2.79351 R24 2.77534 -0.00000 0.00000 -0.00000 -0.00000 2.77534 R25 2.98669 -0.00000 -0.00001 -0.00001 -0.00002 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73256 0.00000 0.00000 0.00000 0.00001 2.73257 R29 2.54954 -0.00000 -0.00000 -0.00000 -0.00001 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 -0.00000 2.52010 R32 2.79168 0.00000 0.00000 0.00000 0.00001 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64281 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70925 -0.00000 -0.00000 -0.00000 -0.00000 2.70925 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55367 A2 1.86979 -0.00000 0.00000 -0.00001 -0.00001 1.86979 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79680 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 -0.00000 0.00000 -0.00000 1.90789 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28026 0.00000 -0.00000 0.00000 0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00001 2.15943 A11 2.12590 -0.00000 -0.00000 -0.00001 -0.00001 2.12589 A12 1.92602 0.00000 -0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A14 2.14514 -0.00000 0.00000 -0.00000 -0.00000 2.14514 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 -0.00000 0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96160 0.00000 0.00000 -0.00000 0.00000 1.96160 A19 1.87384 -0.00000 -0.00000 -0.00000 -0.00001 1.87383 A20 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A21 1.97116 0.00000 0.00000 0.00000 0.00000 1.97116 A22 2.00487 0.00000 0.00000 0.00000 0.00000 2.00488 A23 2.00661 0.00000 0.00000 0.00001 0.00001 2.00662 A24 2.12700 -0.00000 0.00000 -0.00000 -0.00000 2.12700 A25 2.10839 -0.00000 -0.00000 -0.00001 -0.00001 2.10838 A26 2.03155 -0.00000 -0.00000 -0.00000 -0.00001 2.03154 A27 2.15129 0.00000 -0.00000 0.00000 -0.00000 2.15128 A28 1.94712 0.00000 -0.00000 -0.00000 -0.00000 1.94712 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00001 2.08076 A30 2.10288 0.00000 0.00001 0.00001 0.00002 2.10290 A31 2.10021 -0.00000 0.00000 -0.00000 0.00000 2.10021 A32 2.08299 -0.00000 -0.00000 -0.00000 -0.00000 2.08299 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09990 A34 2.10742 0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07239 -0.00000 -0.00000 -0.00000 -0.00001 2.07238 A36 2.08705 -0.00000 0.00000 0.00000 0.00000 2.08706 A37 2.03517 -0.00000 -0.00001 -0.00000 -0.00001 2.03516 A38 2.06140 -0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17184 0.00000 0.00000 0.00001 0.00001 2.17185 A40 2.12747 -0.00000 0.00001 0.00000 0.00001 2.12748 A41 2.05332 -0.00000 0.00000 0.00000 0.00000 2.05333 A42 2.11329 0.00000 0.00000 -0.00000 0.00000 2.11329 A43 2.10914 0.00000 -0.00001 -0.00000 -0.00001 2.10914 A44 2.18933 -0.00000 -0.00000 -0.00000 -0.00001 2.18932 A45 2.02622 0.00000 -0.00000 0.00000 -0.00000 2.02622 A46 2.14632 0.00000 -0.00000 -0.00000 -0.00000 2.14632 A47 1.92968 0.00000 0.00001 0.00001 0.00002 1.92970 A48 1.94089 -0.00000 0.00000 -0.00001 -0.00000 1.94089 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19487 -0.00000 -0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A52 1.93380 0.00000 -0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A57 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 -0.00000 -0.00000 -0.00000 -0.00000 2.12016 A59 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A60 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 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-0.00003 0.00002 -0.09051 D76 3.02392 0.00000 0.00003 -0.00002 0.00001 3.02394 D77 1.24864 0.00000 0.00004 -0.00002 0.00002 1.24866 D78 -1.92010 0.00000 0.00004 -0.00002 0.00002 -1.92008 D79 -2.68723 0.00000 0.00005 -0.00001 0.00004 -2.68719 D80 0.42722 0.00000 0.00004 -0.00001 0.00004 0.42725 D81 0.00529 0.00000 -0.00000 0.00000 0.00000 0.00529 D82 -3.13559 0.00000 0.00000 0.00002 0.00002 -3.13557 D83 3.13990 0.00000 -0.00000 -0.00003 -0.00003 3.13987 D84 -0.00098 -0.00000 0.00000 -0.00002 -0.00002 -0.00100 D85 3.14064 -0.00000 -0.00000 -0.00031 -0.00031 3.14033 D86 -0.00096 -0.00000 -0.00000 -0.00031 -0.00031 -0.00127 D87 -0.00169 -0.00000 -0.00000 -0.00032 -0.00032 -0.00201 D88 3.13989 -0.00000 -0.00000 -0.00032 -0.00033 3.13957 D89 -3.14152 -0.00000 -0.00000 -0.00002 -0.00002 -3.14154 D90 0.00020 -0.00000 -0.00000 -0.00004 -0.00004 0.00016 D91 0.00008 0.00000 -0.00000 -0.00002 -0.00002 0.00006 D92 -3.14138 -0.00000 -0.00000 -0.00004 -0.00004 -3.14142 D93 -3.14143 0.00000 0.00000 0.00002 0.00002 -3.14141 D94 0.00009 -0.00000 0.00000 0.00001 0.00001 0.00010 D95 0.00016 0.00000 0.00000 0.00001 0.00002 0.00017 D96 -3.14151 -0.00000 0.00000 0.00001 0.00001 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00001 0.00001 -0.00021 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14125 0.00000 0.00000 0.00003 0.00003 3.14128 D100 -0.00023 0.00000 0.00000 0.00002 0.00002 -0.00021 D101 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D104 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D105 0.00012 0.00000 -0.00000 -0.00001 -0.00001 0.00012 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14147 D112 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001015 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-4.811178D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734246 5.275696 7.319801 2 9 0 -1.123679 7.877668 3.771683 3 9 0 3.834747 9.718660 3.963169 4 8 0 3.139274 5.677185 4.877703 5 1 0 3.376036 5.429682 3.957861 6 7 0 5.317264 7.407711 0.969292 7 7 0 4.494015 6.002673 2.518468 8 7 0 4.996610 7.113345 3.109866 9 7 0 2.017268 7.547435 8.471948 10 7 0 -0.449165 9.374698 15.437228 11 6 0 4.706643 6.229404 1.236578 12 6 0 5.477658 7.936981 2.169319 13 6 0 4.934291 7.259666 4.554799 14 6 0 3.530798 6.986928 5.059516 15 6 0 2.380992 8.044349 4.920917 16 6 0 1.044935 7.519954 4.567061 17 6 0 0.091350 8.347310 4.105324 18 6 0 0.283885 9.777776 4.192770 19 6 0 1.559307 10.217551 4.182178 20 6 0 2.589755 9.395651 4.384890 21 6 0 3.040197 7.614745 6.291609 22 6 0 2.291151 6.927583 7.363588 23 6 0 1.091035 5.481771 8.896151 24 6 0 1.333689 6.743538 9.357615 25 6 0 0.942740 7.293573 10.668726 26 6 0 0.246026 6.522723 11.606183 27 6 0 -0.114086 7.052523 12.832217 28 6 0 0.220632 8.374440 13.142629 29 6 0 0.916338 9.154798 12.215291 30 6 0 1.271318 8.614226 10.991370 31 6 0 -0.150055 8.927921 14.412142 32 1 0 4.411203 5.520709 0.476220 33 1 0 5.924982 8.892571 2.399339 34 1 0 0.837901 6.466480 4.696020 35 1 0 -0.579297 10.398081 4.428019 36 1 0 3.647370 8.419909 6.691293 37 1 0 0.581779 4.666822 9.387996 38 1 0 -0.021274 5.496619 11.382678 39 1 0 -0.653608 6.447261 13.551252 40 1 0 1.175586 10.179254 12.456146 41 1 0 1.810158 9.212320 10.267647 42 1 0 5.279380 8.256026 4.811064 43 1 0 5.595606 6.521781 5.015436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246630 0.000000 3 F 5.951387 5.292628 0.000000 4 O 2.845898 4.923228 4.201616 0.000000 5 H 3.744572 5.125888 4.313441 0.981541 0.000000 6 N 7.596872 7.039887 4.062221 4.797295 4.075846 7 N 5.585482 6.053482 4.041083 2.739937 1.910510 8 N 5.634139 6.203235 2.977535 2.938963 2.485977 9 N 2.562877 5.662782 5.324147 4.204204 5.167989 10 N 9.352097 11.780534 12.252520 11.749556 12.726789 11 C 6.837420 6.567815 4.513248 4.002423 3.132963 12 C 6.900944 6.793286 3.015201 4.232028 3.728572 13 C 4.671366 6.139560 2.757839 2.414664 2.476558 14 C 3.356307 4.910814 2.959176 1.379049 1.913795 15 C 3.719995 3.692051 2.415368 2.486026 2.958728 16 C 3.617930 2.337407 3.603061 2.806875 3.189732 17 C 4.739913 1.344684 3.989215 4.125043 4.395846 18 C 5.670149 2.401866 3.558769 5.043533 5.340646 19 C 5.856382 3.583569 2.339762 4.857466 5.125867 20 C 5.130265 4.058311 1.353584 3.791019 4.065649 21 C 2.869466 4.874117 3.237190 2.400643 3.214602 22 C 1.743785 5.046335 4.662151 2.909026 3.875520 23 C 1.714954 6.074985 7.057868 4.514575 5.441566 24 C 2.543166 6.207055 6.648811 4.946398 5.920704 25 C 3.989186 7.223603 7.694754 6.401048 7.377718 26 C 4.705629 8.067921 9.028211 7.372805 8.335977 27 C 6.079488 9.153874 10.067849 8.703459 9.673094 28 C 6.767464 9.479904 9.956467 9.170750 10.148307 29 C 6.299383 8.779934 8.771122 8.418755 9.386786 30 C 4.984024 7.642146 7.562179 7.035083 8.002587 31 C 8.196989 10.736402 11.210930 10.596815 11.574237 32 H 7.352600 6.859318 5.487613 4.584249 3.633412 33 H 7.406416 7.252378 2.738078 4.923533 4.573590 34 H 3.017553 2.587208 4.482726 2.439736 2.839358 35 H 6.320894 2.660753 4.490154 6.026346 6.367942 36 H 3.733783 5.619702 3.027297 3.327132 4.060386 37 H 2.444655 6.690372 8.095160 5.282457 6.154363 38 H 4.431436 8.050585 9.367157 7.234387 8.165420 39 H 6.775351 9.894796 11.080556 9.497864 10.454981 40 H 7.123133 9.273824 8.911450 9.030919 9.981045 41 H 4.918593 7.251637 6.640918 6.581430 7.521550 42 H 5.267267 6.497895 2.223778 3.351853 3.512677 43 H 4.666146 6.966645 3.798410 2.601131 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247625 0.000000 8 N 2.184383 1.354971 0.000000 9 N 8.197521 6.630572 6.149540 0.000000 10 N 15.698468 14.237272 13.665066 7.611655 0.000000 11 C 1.353775 1.319038 2.091565 7.830743 15.431581 12 C 1.321332 2.197954 1.339556 7.200638 14.602454 13 C 3.608940 2.433212 1.453659 4.892432 12.324050 14 C 4.483130 2.890237 2.442482 3.774869 11.368309 15 C 4.964105 3.795400 3.314835 3.604032 10.971436 16 C 5.586531 4.288942 4.231368 4.024219 11.128025 17 C 6.166662 5.234395 5.155112 4.839046 11.391212 18 C 6.429847 5.897447 5.521019 5.127418 11.275534 19 C 5.686834 5.398670 4.754051 5.073596 11.463878 20 C 4.801826 4.315326 3.553528 4.521912 11.462532 21 C 5.792664 4.353039 3.768612 2.409314 9.945623 22 C 7.090480 5.402152 5.044617 1.299112 8.870252 23 C 9.187238 7.247513 7.169145 2.303220 7.766131 24 C 9.309885 7.570368 7.251766 1.377656 6.860267 25 C 10.640889 8.983578 8.579202 2.458635 5.385823 26 C 11.817111 10.045019 9.752142 3.743095 4.826381 27 C 13.052001 11.345052 10.983944 4.878478 3.505831 28 C 13.232549 11.694438 11.182873 5.072188 2.591202 29 C 12.202171 10.805741 10.184543 4.219986 3.506256 30 C 10.875082 9.433771 8.845820 2.835836 4.827425 31 C 14.591533 13.099005 12.550788 6.472166 1.157531 32 H 2.150545 2.099982 3.132935 8.588958 16.195930 33 H 2.149224 3.226975 2.128936 7.345489 14.520632 34 H 5.902466 4.280656 4.497686 4.100855 11.202135 35 H 7.461537 6.978860 6.604374 5.587638 11.057437 36 H 6.046023 4.896152 4.044030 2.566939 9.704874 37 H 10.040512 8.017512 8.055502 3.346297 7.734349 38 H 11.857102 9.960830 9.809810 4.102906 5.626896 39 H 13.959924 12.182692 11.890801 5.843225 3.488351 40 H 12.521293 11.278885 10.552392 4.848581 3.489122 41 H 10.100288 8.806514 8.111288 2.457493 5.644065 42 H 3.934500 3.309137 2.068756 4.954347 12.123655 43 H 4.151341 2.778097 2.083253 5.079758 12.381120 11 12 13 14 15 11 C 0.000000 12 C 2.092914 0.000000 13 C 3.481933 2.538606 0.000000 14 C 4.070788 3.611939 1.516218 0.000000 15 C 4.719855 4.143930 2.696128 1.568248 0.000000 16 C 5.115246 5.056887 3.898075 2.589622 1.478260 17 C 5.832338 5.738362 4.983882 3.819807 2.449375 18 C 6.394592 5.870108 5.300776 4.368355 2.816528 19 C 5.872614 4.960452 4.503160 3.885026 2.437972 20 C 4.941479 3.921283 3.176185 2.672570 1.468647 21 C 5.499959 4.799825 2.594259 1.467275 1.580477 22 C 6.622862 6.176823 3.871145 2.617058 2.687355 23 C 8.502978 8.397665 6.064558 4.789333 4.902375 24 C 8.808655 8.382624 6.024762 4.833237 4.740595 25 C 10.211016 9.655018 7.301625 6.185088 5.972398 26 C 11.292115 10.882302 8.499701 7.339214 7.180961 27 C 12.584745 12.072583 9.697663 8.585125 8.354508 28 C 12.902695 12.175435 9.859621 8.844156 8.507213 29 C 11.977332 11.100012 8.855428 7.920870 7.522380 30 C 10.613425 9.796965 7.528721 6.552880 6.197300 31 C 14.299126 13.510730 11.216098 10.236588 9.862568 32 H 1.080591 3.137241 4.464572 4.891984 5.499622 33 H 3.151003 1.079890 2.879906 4.054644 4.431445 34 H 5.195297 5.483971 4.174865 2.766711 2.218418 35 H 7.450122 6.917040 6.345500 5.378441 3.813963 36 H 5.972796 4.902186 2.750807 2.174792 2.208844 37 H 9.268322 9.315195 7.001928 5.728468 5.882147 38 H 11.217554 11.003617 8.618926 7.404094 7.349569 39 H 13.432459 13.013842 10.621712 9.482092 9.286666 40 H 12.407594 11.373409 9.224052 8.393337 7.924046 41 H 9.942214 8.981089 6.797771 5.919256 5.502502 42 H 4.148756 2.668318 1.085122 2.174828 2.908183 43 H 3.893008 3.180736 1.092702 2.117011 3.558214 16 17 18 19 20 16 C 0.000000 17 C 1.344264 0.000000 18 C 2.411857 1.446012 0.000000 19 C 2.773039 2.378782 1.349153 0.000000 20 C 2.436780 2.723821 2.345201 1.333580 0.000000 21 C 2.638962 3.743286 4.084249 3.662968 2.647659 22 C 3.118416 4.179836 4.712410 4.634744 3.879841 23 C 4.785116 5.671217 6.420977 6.698390 6.157604 24 C 4.861646 5.630457 6.081472 6.237372 5.774027 25 C 6.106718 6.701751 6.967306 7.141786 6.827736 26 C 7.154157 7.721135 8.096635 8.395970 8.117502 27 C 8.359105 8.824814 9.067824 9.361668 9.173785 28 C 8.657367 9.038270 9.059433 9.245474 9.129819 29 C 7.822064 8.191716 8.071490 8.128577 8.010837 30 C 6.520769 6.991508 6.967771 7.001334 6.781922 31 C 10.016786 10.325980 10.263826 10.451661 10.405340 32 H 5.662482 6.310404 6.997865 6.627802 5.797461 33 H 5.513434 6.102374 5.985146 4.898287 3.913981 34 H 1.081342 2.108028 3.394831 3.854218 3.427220 35 H 3.307730 2.181641 1.088670 2.160244 3.324096 36 H 3.477779 4.397475 4.404481 3.726551 2.718477 37 H 5.621058 6.457022 7.293899 7.672463 7.171113 38 H 7.189111 7.816584 8.373542 8.754006 8.425494 39 H 9.206053 9.663886 9.977595 10.338840 10.160442 40 H 8.326261 8.617878 8.321040 8.282950 8.231590 41 H 5.995528 6.455754 6.289148 6.173034 5.937020 42 H 4.304865 5.236608 5.258611 4.252297 2.952026 43 H 4.680383 5.870067 6.284319 5.535769 4.206169 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.890045 2.424747 0.000000 24 C 3.615462 2.219628 1.365243 0.000000 25 C 4.864322 3.588328 2.539024 1.474582 0.000000 26 C 6.102835 4.727162 3.023557 2.507554 1.399445 27 C 7.283210 5.975507 4.405928 3.776822 2.419851 28 C 7.447386 6.306962 5.211307 4.269083 2.794622 29 C 6.478623 5.512679 4.953619 3.762269 2.420066 30 C 5.120122 4.128635 3.772892 2.484455 1.398637 31 C 8.822992 7.722885 6.621360 5.702742 4.228292 32 H 6.331144 7.342325 9.050981 9.478690 10.911482 33 H 5.010448 6.458303 8.786875 8.609061 9.785821 34 H 2.952038 3.072534 4.321438 4.696066 6.030613 35 H 4.931598 5.376001 6.850132 6.427761 7.134492 36 H 1.084756 2.125641 4.475366 3.908019 4.940003 37 H 4.931702 3.482990 1.079535 2.208856 2.944552 38 H 6.306984 4.852633 2.724017 2.737081 2.160577 39 H 8.228586 6.869461 5.064180 4.650131 3.401989 40 H 6.932172 6.144266 5.894664 4.629259 3.402388 41 H 4.458040 3.726250 4.039200 2.673960 2.143564 42 H 2.759927 4.148452 6.475080 6.207030 7.351528 43 H 3.058316 4.074054 6.035953 6.088319 7.362371 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406277 1.398519 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409067 2.783339 2.406108 1.384274 0.000000 31 C 3.716889 2.452462 1.433671 2.452513 3.717578 32 H 11.925971 13.247466 13.643408 12.776011 11.401626 33 H 11.073965 12.194305 12.174825 11.023076 9.775329 34 H 6.935693 8.212639 8.681391 7.985778 6.665740 35 H 8.199121 9.057578 8.982173 8.026474 7.048722 36 H 6.270933 7.330023 7.305090 6.205896 4.916710 37 H 2.911607 4.247171 5.289058 5.314834 4.316048 38 H 1.083648 2.128525 3.381982 3.867122 3.397556 39 H 2.144371 1.083715 2.155293 3.402981 3.867050 40 H 3.867394 3.403106 2.154193 1.083850 2.145705 41 H 3.387051 3.865806 3.390303 2.143721 1.082515 42 H 8.632070 9.740472 9.747817 8.640979 7.374893 43 H 8.488577 9.694552 9.918364 8.981438 7.667435 31 32 33 34 35 31 C 0.000000 32 H 15.054038 0.000000 33 H 13.461603 4.166458 0.000000 34 H 10.071632 5.609784 6.085973 0.000000 35 H 10.100907 8.019386 6.977661 4.187811 0.000000 36 H 8.619165 6.900430 4.881783 3.961075 5.186548 37 H 6.628317 9.737215 9.759514 5.031799 7.667907 38 H 4.579090 11.772775 11.295611 6.811035 8.526605 39 H 2.673644 14.052304 13.176591 8.979983 9.942227 40 H 2.673776 13.254806 11.196057 8.609198 8.220604 41 H 4.593490 10.782646 8.885060 6.287126 6.420029 42 H 11.050380 5.198707 2.576512 4.789827 6.249738 43 H 11.273872 4.796815 3.545857 4.768735 7.314382 36 37 38 39 40 36 H 0.000000 37 H 5.545784 0.000000 38 H 6.634279 2.242987 0.000000 39 H 8.333594 4.693489 2.450771 0.000000 40 H 6.514487 6.336645 4.950947 4.298021 0.000000 41 H 4.097996 4.790016 4.289973 4.949520 2.475313 42 H 2.495111 7.476506 8.882419 10.717409 8.887475 43 H 3.194841 6.906418 8.552313 10.579148 9.395629 41 42 43 41 H 0.000000 42 H 6.536383 0.000000 43 H 7.011015 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202495 0.0637666 0.0616414 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4380863400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000214 -0.000167 0.000111 Rot= 1.000000 0.000003 -0.000002 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001417 -0.000001286 -0.000000121 2 9 0.000001047 0.000002103 -0.000000220 3 9 0.000002218 -0.000000164 0.000000100 4 8 0.000000679 0.000000526 -0.000002967 5 1 -0.000000578 -0.000000804 0.000000883 6 7 0.000001747 0.000001304 -0.000000641 7 7 -0.000000240 0.000000645 0.000000452 8 7 0.000001019 -0.000000396 0.000000911 9 7 -0.000000196 -0.000000036 0.000000196 10 7 -0.000001321 0.000000947 0.000002854 11 6 0.000000203 -0.000001029 0.000001762 12 6 0.000000024 -0.000001045 -0.000000305 13 6 -0.000000002 0.000000414 -0.000000669 14 6 -0.000003175 -0.000002681 0.000001630 15 6 0.000003180 0.000002654 -0.000001045 16 6 -0.000000539 0.000001934 -0.000000108 17 6 0.000000173 -0.000000916 -0.000000218 18 6 0.000002088 0.000002521 -0.000000113 19 6 0.000001703 0.000002380 0.000000217 20 6 -0.000001003 -0.000002124 0.000001591 21 6 0.000002005 0.000000536 -0.000000101 22 6 -0.000000902 0.000000112 0.000000192 23 6 -0.000000171 0.000000435 -0.000001613 24 6 -0.000001356 0.000000036 0.000000069 25 6 -0.000000529 0.000000099 -0.000000311 26 6 -0.000000851 -0.000000195 -0.000001634 27 6 -0.000001596 0.000000364 0.000001064 28 6 -0.000000619 -0.000000440 -0.000000063 29 6 -0.000000171 0.000000468 0.000000683 30 6 -0.000000404 -0.000001739 -0.000000306 31 6 -0.000000166 -0.000002641 -0.000003407 32 1 0.000000113 0.000000360 0.000000012 33 1 0.000001191 -0.000000709 0.000001509 34 1 0.000000064 0.000000806 -0.000000698 35 1 0.000001456 0.000001090 0.000000238 36 1 0.000000146 -0.000000678 0.000001052 37 1 -0.000001502 0.000000327 -0.000000824 38 1 -0.000001523 0.000000180 -0.000000648 39 1 -0.000001365 0.000000040 -0.000000810 40 1 -0.000000001 -0.000001056 0.000000312 41 1 0.000000143 -0.000000507 0.000000043 42 1 0.000000484 -0.000000663 0.000000688 43 1 -0.000000056 -0.000001174 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003362 RMS 0.000000507 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -5.42D-10 DEPred=-4.81D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.68D-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 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00048 0.00196 0.00289 0.00608 0.01060 Eigenvalues --- 0.01295 0.01462 0.01529 0.01680 0.01805 Eigenvalues --- 0.01855 0.01889 0.01938 0.02086 0.02097 Eigenvalues --- 0.02119 0.02170 0.02176 0.02206 0.02210 Eigenvalues --- 0.02227 0.02235 0.02240 0.02301 0.02380 Eigenvalues --- 0.02415 0.02458 0.02530 0.02560 0.02602 Eigenvalues --- 0.02845 0.03571 0.04226 0.04592 0.05437 Eigenvalues --- 0.05639 0.05678 0.05830 0.06490 0.07117 Eigenvalues --- 0.08581 0.08598 0.09187 0.10097 0.12420 Eigenvalues --- 0.13053 0.14938 0.15861 0.15945 0.15973 Eigenvalues --- 0.16000 0.16002 0.16010 0.16018 0.16144 Eigenvalues --- 0.16699 0.17782 0.18903 0.20424 0.21134 Eigenvalues --- 0.22040 0.22796 0.22850 0.22954 0.23777 Eigenvalues --- 0.23970 0.24120 0.24374 0.24628 0.25000 Eigenvalues --- 0.25080 0.25698 0.25931 0.26159 0.28572 Eigenvalues --- 0.29346 0.29970 0.30983 0.31888 0.32469 Eigenvalues --- 0.33246 0.33802 0.34438 0.35005 0.35066 Eigenvalues --- 0.35249 0.35325 0.35360 0.35412 0.35475 Eigenvalues --- 0.35500 0.35600 0.35748 0.35816 0.35975 Eigenvalues --- 0.36047 0.36517 0.36613 0.40399 0.42216 Eigenvalues --- 0.42754 0.43632 0.44570 0.46025 0.46586 Eigenvalues --- 0.46922 0.47883 0.48301 0.49433 0.50060 Eigenvalues --- 0.50123 0.51321 0.51747 0.52717 0.53843 Eigenvalues --- 0.55689 0.56369 0.58413 0.60410 0.61915 Eigenvalues --- 0.64960 0.68344 1.33779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.47138922D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91362 0.08638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55790 0.00000 -0.00000 0.00000 0.00000 2.55790 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55826 0.00000 0.00000 0.00000 0.00000 2.55826 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53140 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 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0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.335438D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734299 5.275675 7.319814 2 9 0 -1.123686 7.877739 3.771769 3 9 0 3.834768 9.718641 3.963138 4 8 0 3.139265 5.677180 4.877686 5 1 0 3.376024 5.429676 3.957844 6 7 0 5.317241 7.407691 0.969270 7 7 0 4.493993 6.002662 2.518457 8 7 0 4.996603 7.113330 3.109848 9 7 0 2.017280 7.547427 8.471945 10 7 0 -0.449235 9.374720 15.437188 11 6 0 4.706614 6.229388 1.236564 12 6 0 5.477648 7.936961 2.169295 13 6 0 4.934294 7.259653 4.554781 14 6 0 3.530803 6.986917 5.059509 15 6 0 2.381013 8.044358 4.920932 16 6 0 1.044940 7.519984 4.567098 17 6 0 0.091358 8.347357 4.105388 18 6 0 0.283917 9.777822 4.192836 19 6 0 1.559345 10.217576 4.182222 20 6 0 2.589784 9.395656 4.384904 21 6 0 3.040227 7.614733 6.291612 22 6 0 2.291176 6.927571 7.363590 23 6 0 1.091076 5.481752 8.896159 24 6 0 1.333706 6.743527 9.357613 25 6 0 0.942739 7.293566 10.668717 26 6 0 0.246075 6.522697 11.606195 27 6 0 -0.114057 7.052503 12.832222 28 6 0 0.220593 8.374444 13.142604 29 6 0 0.916250 9.154821 12.215246 30 6 0 1.271251 8.614242 10.991333 31 6 0 -0.150116 8.927929 14.412108 32 1 0 4.411159 5.520693 0.476212 33 1 0 5.924984 8.892547 2.399313 34 1 0 0.837895 6.466512 4.696054 35 1 0 -0.579253 10.398135 4.428106 36 1 0 3.647416 8.419881 6.691302 37 1 0 0.581826 4.666802 9.388007 38 1 0 -0.021169 5.496574 11.382714 39 1 0 -0.653540 6.447226 13.551273 40 1 0 1.175445 10.179296 12.456078 41 1 0 1.810053 9.212350 10.267594 42 1 0 5.279386 8.256013 4.811043 43 1 0 5.595610 6.521768 5.015415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246660 0.000000 3 F 5.951403 5.292618 0.000000 4 O 2.845897 4.923237 4.201610 0.000000 5 H 3.744572 5.125917 4.313432 0.981541 0.000000 6 N 7.596866 7.039921 4.062199 4.797287 4.075836 7 N 5.585469 6.053513 4.041062 2.739925 1.910499 8 N 5.634130 6.203256 2.977517 2.938959 2.485974 9 N 2.562878 5.662723 5.324169 4.204209 5.167994 10 N 9.352098 11.780400 12.252541 11.749562 12.726795 11 C 6.837409 6.567855 4.513226 4.002410 3.132950 12 C 6.900939 6.793308 3.015180 4.232023 3.728567 13 C 4.671354 6.139565 2.757829 2.414667 2.476562 14 C 3.356301 4.910815 2.959179 1.379047 1.913798 15 C 3.720011 3.692052 2.415367 2.486030 2.958741 16 C 3.617953 2.337408 3.603054 2.806883 3.189754 17 C 4.739940 1.344683 3.989208 4.125050 4.395870 18 C 5.670179 2.401866 3.558765 5.043541 5.340667 19 C 5.856405 3.583569 2.339761 4.857470 5.125881 20 C 5.130283 4.058308 1.353585 3.791019 4.065655 21 C 2.869467 4.874110 3.237208 2.400647 3.214608 22 C 1.743786 5.046313 4.662169 2.909030 3.875525 23 C 1.714953 6.074973 7.057886 4.514576 5.441567 24 C 2.543166 6.207001 6.648832 4.946402 5.920707 25 C 3.989186 7.223522 7.694778 6.401053 7.377722 26 C 4.705628 8.067876 9.028239 7.372808 8.335980 27 C 6.079488 9.153807 10.067878 8.703463 9.673098 28 C 6.767463 9.479786 9.956491 9.170755 10.148311 29 C 6.299383 8.779783 8.771141 8.418763 9.386793 30 C 4.984024 7.642006 7.562198 7.035090 8.002593 31 C 8.196988 10.736273 11.210954 10.596820 11.574242 32 H 7.352585 6.859363 5.487590 4.584231 3.633394 33 H 7.406412 7.252393 2.738061 4.923529 4.573586 34 H 3.017574 2.587211 4.482717 2.439742 2.839381 35 H 6.320926 2.660749 4.490155 6.026352 6.367963 36 H 3.733776 5.619698 3.027334 3.327135 4.060391 37 H 2.444655 6.690368 8.095178 5.282457 6.154363 38 H 4.431435 8.050589 9.367188 7.234387 8.165421 39 H 6.775351 9.894751 11.080586 9.497866 10.454983 40 H 7.123133 9.273640 8.911466 9.030928 9.981053 41 H 4.918593 7.251466 6.640931 6.581439 7.521558 42 H 5.267256 6.497885 2.223768 3.351855 3.512679 43 H 4.666126 6.966653 3.798401 2.601140 2.690294 6 7 8 9 10 6 N 0.000000 7 N 2.247625 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630568 6.149544 0.000000 10 N 15.698474 14.237271 13.665077 7.611655 0.000000 11 C 1.353775 1.319038 2.091564 7.830740 15.431578 12 C 1.321332 2.197954 1.339557 7.200644 14.602467 13 C 3.608941 2.433210 1.453659 4.892439 12.324068 14 C 4.483131 2.890232 2.442483 3.774870 11.368312 15 C 4.964112 3.795404 3.314837 3.604017 10.971409 16 C 5.586549 4.288959 4.231380 4.024181 11.127958 17 C 6.166690 5.234420 5.155128 4.838997 11.391111 18 C 6.429872 5.897468 5.521031 5.127376 11.275435 19 C 5.686853 5.398683 4.754058 5.073571 11.463814 20 C 4.801831 4.315327 3.553527 4.521904 11.462506 21 C 5.792666 4.353034 3.768611 2.409316 9.945625 22 C 7.090480 5.402146 5.044617 1.299112 8.870252 23 C 9.187234 7.247501 7.169140 2.303221 7.766133 24 C 9.309885 7.570361 7.251767 1.377656 6.860268 25 C 10.640891 8.983573 8.579207 2.458636 5.385824 26 C 11.817111 10.045011 9.752142 3.743096 4.826385 27 C 13.052003 11.345045 10.983947 4.878479 3.505835 28 C 13.232554 11.694435 11.182883 5.072188 2.591203 29 C 12.202178 10.805743 10.184558 4.219986 3.506253 30 C 10.875088 9.433772 8.845834 2.835836 4.827424 31 C 14.591539 13.099003 12.550799 6.472165 1.157533 32 H 2.150546 2.099980 3.132934 8.588950 16.195917 33 H 2.149226 3.226974 2.128934 7.345499 14.520651 34 H 5.902481 4.280671 4.497696 4.100815 11.202068 35 H 7.461565 6.978881 6.604386 5.587590 11.057313 36 H 6.046031 4.896149 4.044031 2.566946 9.704885 37 H 10.040506 8.017499 8.055497 3.346297 7.734350 38 H 11.857100 9.960817 9.809803 4.102908 5.626901 39 H 13.959925 12.182684 11.890801 5.843226 3.488357 40 H 12.521303 11.278890 10.552412 4.848581 3.489117 41 H 10.100297 8.806518 8.111307 2.457492 5.644063 42 H 3.934502 3.309136 2.068756 4.954355 12.123677 43 H 4.151341 2.778098 2.083252 5.079767 12.381148 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481932 2.538607 0.000000 14 C 4.070785 3.611942 1.516220 0.000000 15 C 4.719862 4.143934 2.696122 1.568249 0.000000 16 C 5.115266 5.056899 3.898076 2.589623 1.478261 17 C 5.832369 5.738380 4.983883 3.819808 2.449376 18 C 6.394621 5.870122 5.300773 4.368358 2.816529 19 C 5.872635 4.960461 4.503153 3.885028 2.437972 20 C 4.941484 3.921285 3.176176 2.672571 1.468645 21 C 5.499957 4.799828 2.594254 1.467275 1.580476 22 C 6.622858 6.176825 3.871144 2.617057 2.687352 23 C 8.502968 8.397663 6.064554 4.789328 4.902378 24 C 8.808648 8.382628 6.024767 4.833236 4.740586 25 C 10.211011 9.655026 7.301635 6.185089 5.972383 26 C 11.292108 10.882306 8.499703 7.339213 7.180959 27 C 12.584740 12.072590 9.697669 8.585125 8.354500 28 C 12.902691 12.175448 9.859637 8.844159 8.507189 29 C 11.977331 11.100030 8.855453 7.920875 7.522345 30 C 10.613424 9.796981 7.528745 6.552885 6.197267 31 C 14.299122 13.510744 11.216116 10.236591 9.862542 32 H 1.080591 3.137240 4.464569 4.891978 5.499628 33 H 3.151004 1.079890 2.879904 4.054648 4.431446 34 H 5.195314 5.483980 4.174868 2.766709 2.218418 35 H 7.450153 6.917055 6.345496 5.378443 3.813964 36 H 5.972799 4.902194 2.750801 2.174795 2.208847 37 H 9.268310 9.315192 7.001923 5.728463 5.882153 38 H 11.217545 11.003616 8.618917 7.404090 7.349579 39 H 13.432452 13.013846 10.621713 9.482091 9.286664 40 H 12.407596 11.373431 9.224086 8.393344 7.924001 41 H 9.942215 8.981109 6.797804 5.919264 5.502454 42 H 4.148756 2.668320 1.085122 2.174829 2.908168 43 H 3.893008 3.180736 1.092701 2.117011 3.558208 16 17 18 19 20 16 C 0.000000 17 C 1.344263 0.000000 18 C 2.411859 1.446014 0.000000 19 C 2.773039 2.378783 1.349153 0.000000 20 C 2.436777 2.723819 2.345200 1.333580 0.000000 21 C 2.638957 3.743280 4.084245 3.662967 2.647663 22 C 3.118401 4.179818 4.712399 4.634739 3.879843 23 C 4.785111 5.671210 6.420979 6.698395 6.157612 24 C 4.861616 5.630415 6.081441 6.237355 5.774024 25 C 6.106674 6.701688 6.967253 7.141754 6.827726 26 C 7.154136 7.721104 8.096615 8.395962 8.117507 27 C 8.359072 8.824765 9.067786 9.361648 9.173784 28 C 8.657306 9.038181 9.059350 9.245422 9.129800 29 C 7.821983 8.191596 8.071371 8.128498 8.010803 30 C 6.520691 6.991396 6.967661 7.001262 6.781891 31 C 10.016720 10.325883 10.263733 10.451603 10.405318 32 H 5.662503 6.310438 6.997898 6.627825 5.797466 33 H 5.513442 6.102386 5.985154 4.898292 3.913981 34 H 1.081342 2.108028 3.394833 3.854217 3.427216 35 H 3.307730 2.181641 1.088670 2.160246 3.324097 36 H 3.477778 4.397472 4.404482 3.726557 2.718491 37 H 5.621058 6.457021 7.293907 7.672472 7.171122 38 H 7.189117 7.816592 8.373561 8.754026 8.425513 39 H 9.206033 9.663857 9.977577 10.338835 10.160448 40 H 8.326162 8.617731 8.320888 8.282846 8.231543 41 H 5.995428 6.455611 6.289001 6.172931 5.936971 42 H 4.304855 5.236595 5.258592 4.252275 2.952006 43 H 4.680387 5.870070 6.284315 5.535760 4.206159 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890046 2.424747 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539024 1.474582 0.000000 26 C 6.102838 4.727162 3.023557 2.507554 1.399445 27 C 7.283213 5.975508 4.405928 3.776823 2.419852 28 C 7.447388 6.306961 5.211306 4.269082 2.794621 29 C 6.478626 5.512679 4.953619 3.762269 2.420066 30 C 5.120125 4.128635 3.772892 2.484455 1.398637 31 C 8.822994 7.722884 6.621359 5.702741 4.228291 32 H 6.331140 7.342316 9.050965 9.478678 10.911470 33 H 5.010451 6.458307 8.786875 8.609068 9.785833 34 H 2.952030 3.072515 4.321427 4.696031 6.030566 35 H 4.931594 5.375988 6.850133 6.427722 7.134426 36 H 1.084756 2.125641 4.475363 3.908022 4.940010 37 H 4.931703 3.482990 1.079534 2.208854 2.944549 38 H 6.306986 4.852634 2.724017 2.737081 2.160577 39 H 8.228589 6.869462 5.064180 4.650132 3.401989 40 H 6.932175 6.144266 5.894664 4.629259 3.402388 41 H 4.458043 3.726249 4.039199 2.673959 2.143564 42 H 2.759920 4.148452 6.475077 6.207036 7.351541 43 H 3.058306 4.074051 6.035945 6.088324 7.362385 26 27 28 29 30 26 C 0.000000 27 C 1.383304 0.000000 28 C 2.406277 1.398519 0.000000 29 C 2.783551 2.421143 1.397469 0.000000 30 C 2.409067 2.783340 2.406107 1.384274 0.000000 31 C 3.716888 2.452461 1.433670 2.452513 3.717577 32 H 11.925958 13.247453 13.643395 12.776000 11.401616 33 H 11.073973 12.194317 12.174843 11.023100 9.775351 34 H 6.935666 8.212602 8.681329 7.985699 6.665664 35 H 8.199095 9.057529 8.982068 8.026326 7.048587 36 H 6.270934 7.330028 7.305100 6.205914 4.916727 37 H 2.911604 4.247169 5.289055 5.314832 4.316046 38 H 1.083647 2.128524 3.381981 3.867122 3.397556 39 H 2.144372 1.083714 2.155293 3.402982 3.867050 40 H 3.867395 3.403106 2.154194 1.083850 2.145705 41 H 3.387051 3.865806 3.390303 2.143721 1.082515 42 H 8.632074 9.740481 9.747837 8.641008 7.374921 43 H 8.488576 9.694558 9.918388 8.981478 7.667472 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071566 5.609800 6.085978 0.000000 35 H 10.100790 8.019421 6.977671 4.187811 0.000000 36 H 8.619177 6.900430 4.881792 3.961070 5.186547 37 H 6.628313 9.737197 9.759513 5.031794 7.667914 38 H 4.579089 11.772761 11.295612 6.811035 8.526625 39 H 2.673642 14.052290 13.176599 8.979959 9.942202 40 H 2.673776 13.254796 11.196087 8.609105 8.220413 41 H 4.593490 10.782636 8.885087 6.287033 6.419851 42 H 11.050403 5.198706 2.576512 4.789820 6.249718 43 H 11.273900 4.796815 3.545852 4.768742 7.314376 36 37 38 39 40 36 H 0.000000 37 H 5.545779 0.000000 38 H 6.634274 2.242985 0.000000 39 H 8.333595 4.693488 2.450771 0.000000 40 H 6.514509 6.336643 4.950947 4.298021 0.000000 41 H 4.098021 4.790013 4.289972 4.949521 2.475313 42 H 2.495105 7.476503 8.882412 10.717413 8.887514 43 H 3.194823 6.906409 8.552294 10.579145 9.395682 41 42 43 41 H 0.000000 42 H 6.536421 0.000000 43 H 7.011067 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202507 0.0637669 0.0616413 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4390528009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000018 0.000018 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1843 675. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001490 -0.000000880 -0.000000464 2 9 0.000000774 0.000001845 -0.000000316 3 9 0.000001820 0.000000248 0.000000438 4 8 -0.000000026 0.000000396 -0.000001520 5 1 -0.000000269 -0.000000136 0.000000477 6 7 0.000001454 0.000000915 -0.000000505 7 7 0.000000121 0.000000272 -0.000000048 8 7 0.000000686 -0.000000109 0.000000390 9 7 -0.000000789 -0.000000269 -0.000000075 10 7 -0.000000266 -0.000001449 -0.000001889 11 6 -0.000000113 -0.000000926 0.000001618 12 6 0.000000621 -0.000001127 0.000000757 13 6 -0.000000295 -0.000000379 -0.000000090 14 6 -0.000001687 -0.000000897 0.000000327 15 6 0.000001830 0.000000725 -0.000000798 16 6 -0.000000237 0.000001708 -0.000000010 17 6 0.000000557 0.000000420 -0.000000384 18 6 0.000001827 0.000001507 0.000000307 19 6 0.000001598 0.000001474 0.000000096 20 6 -0.000000143 -0.000000394 0.000000870 21 6 0.000001161 -0.000000397 0.000000855 22 6 -0.000000394 0.000000025 0.000000312 23 6 -0.000000295 0.000000652 -0.000001436 24 6 -0.000000799 0.000000101 0.000000138 25 6 -0.000000576 0.000000180 -0.000000301 26 6 -0.000000741 0.000000066 -0.000001400 27 6 -0.000001250 0.000000720 0.000000418 28 6 -0.000001049 -0.000000881 0.000000072 29 6 -0.000000359 -0.000000095 0.000000718 30 6 -0.000000467 -0.000001751 -0.000000367 31 6 -0.000000898 0.000000301 0.000001511 32 1 0.000000268 0.000000422 -0.000000233 33 1 0.000001107 -0.000000573 0.000001087 34 1 -0.000000029 0.000000660 -0.000000579 35 1 0.000001579 0.000001531 0.000000206 36 1 0.000000371 -0.000000422 0.000000668 37 1 -0.000001573 0.000000114 -0.000000850 38 1 -0.000001621 -0.000000069 -0.000000760 39 1 -0.000001482 -0.000000054 -0.000000718 40 1 0.000000081 -0.000000887 0.000000379 41 1 0.000000230 -0.000000442 0.000000048 42 1 0.000000540 -0.000000820 0.000000730 43 1 0.000000225 -0.000001327 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002035 RMS 0.000000298 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.31D-10 DEPred=-1.34D-10 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.57D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00046 0.00190 0.00310 0.00511 0.01065 Eigenvalues --- 0.01244 0.01485 0.01532 0.01659 0.01805 Eigenvalues --- 0.01856 0.01893 0.01919 0.02053 0.02096 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02211 Eigenvalues --- 0.02227 0.02235 0.02243 0.02303 0.02418 Eigenvalues --- 0.02432 0.02464 0.02533 0.02566 0.02604 Eigenvalues --- 0.02887 0.03534 0.04018 0.04683 0.05422 Eigenvalues --- 0.05689 0.05707 0.05871 0.06515 0.07166 Eigenvalues --- 0.08532 0.08837 0.09299 0.09919 0.12422 Eigenvalues --- 0.13170 0.14760 0.15861 0.15877 0.15974 Eigenvalues --- 0.16000 0.16003 0.16011 0.16055 0.16131 Eigenvalues --- 0.16679 0.17792 0.19095 0.20356 0.21143 Eigenvalues --- 0.22030 0.22434 0.22890 0.22942 0.23869 Eigenvalues --- 0.24013 0.24154 0.24379 0.24612 0.25010 Eigenvalues --- 0.25074 0.25750 0.25990 0.26240 0.28255 Eigenvalues --- 0.29474 0.29957 0.30983 0.31870 0.32438 Eigenvalues --- 0.33177 0.33562 0.34494 0.35002 0.35077 Eigenvalues --- 0.35277 0.35326 0.35357 0.35415 0.35476 Eigenvalues --- 0.35507 0.35604 0.35764 0.35815 0.35959 Eigenvalues --- 0.36007 0.36220 0.36569 0.40374 0.42212 Eigenvalues --- 0.42756 0.43675 0.44712 0.46037 0.46750 Eigenvalues --- 0.46921 0.47740 0.48196 0.49479 0.50123 Eigenvalues --- 0.50271 0.51511 0.52031 0.52773 0.53637 Eigenvalues --- 0.55579 0.56373 0.57439 0.59230 0.61376 Eigenvalues --- 0.64959 0.67038 1.49822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.11866591D-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= 4.55826233D-04 Quartic linear search produced a step of 1.67607. Iteration 1 RMS(Cart)= 0.00038713 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55790 0.00000 0.00000 -0.00000 -0.00000 2.55790 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55826 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49695 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53140 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00001 -0.00001 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05059 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96356 -0.00000 0.00000 -0.00002 -0.00002 2.96354 R22 2.77275 0.00000 -0.00000 0.00001 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00001 0.00001 2.79352 R24 2.77534 -0.00000 -0.00001 0.00001 0.00001 2.77534 R25 2.98667 0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00001 0.00000 0.00001 2.73258 R29 2.54953 -0.00000 -0.00000 -0.00001 -0.00001 2.54952 R30 2.05729 -0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 -0.00001 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04003 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55367 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86979 0.00000 0.00001 -0.00001 -0.00000 1.86979 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 0.00000 1.79618 A5 1.90789 0.00000 -0.00000 0.00000 -0.00000 1.90789 A6 2.09492 -0.00000 -0.00000 0.00001 0.00000 2.09492 A7 2.28026 0.00000 0.00000 -0.00001 -0.00000 2.28025 A8 1.95484 0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00001 -0.00000 2.15943 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 -0.00000 0.00000 1.92602 A13 2.21203 0.00000 0.00001 -0.00001 -0.00000 2.21203 A14 2.14513 -0.00000 -0.00001 0.00001 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93100 A16 1.88971 0.00000 0.00000 -0.00001 -0.00000 1.88970 A17 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90193 A18 1.96160 -0.00000 -0.00000 -0.00001 -0.00001 1.96159 A19 1.87383 0.00000 -0.00000 0.00001 0.00001 1.87384 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00001 -0.00000 0.00000 1.97117 A22 2.00488 0.00000 0.00001 -0.00000 0.00001 2.00489 A23 2.00663 0.00000 0.00001 -0.00001 0.00000 2.00663 A24 2.12699 -0.00000 -0.00002 0.00001 -0.00000 2.12698 A25 2.10837 -0.00000 -0.00001 0.00000 -0.00001 2.10835 A26 2.03154 -0.00000 -0.00000 0.00001 0.00001 2.03155 A27 2.15129 0.00000 0.00001 0.00000 0.00001 2.15130 A28 1.94711 -0.00000 -0.00000 -0.00000 -0.00001 1.94711 A29 2.08075 -0.00000 -0.00001 -0.00000 -0.00002 2.08074 A30 2.10291 0.00000 0.00001 -0.00001 0.00001 2.10292 A31 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08299 -0.00000 -0.00000 -0.00000 -0.00000 2.08299 A33 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A34 2.10743 -0.00000 0.00000 -0.00000 0.00000 2.10743 A35 2.07238 0.00000 -0.00000 0.00000 0.00000 2.07238 A36 2.08706 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A37 2.03516 0.00000 -0.00000 -0.00001 -0.00001 2.03515 A38 2.06139 -0.00000 -0.00001 0.00001 0.00001 2.06140 A39 2.17186 -0.00000 0.00001 -0.00000 0.00001 2.17186 A40 2.12748 -0.00000 -0.00000 0.00002 0.00002 2.12750 A41 2.05333 0.00000 0.00000 0.00001 0.00001 2.05333 A42 2.11329 -0.00000 -0.00000 0.00001 0.00000 2.11329 A43 2.10914 0.00000 0.00000 -0.00002 -0.00002 2.10912 A44 2.18932 0.00000 -0.00001 0.00001 0.00000 2.18932 A45 2.02622 0.00000 0.00001 -0.00001 0.00000 2.02622 A46 2.14631 0.00000 -0.00001 -0.00001 -0.00001 2.14630 A47 1.92971 -0.00000 0.00001 -0.00000 0.00001 1.92972 A48 1.94089 -0.00000 -0.00000 0.00001 0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 -0.00000 0.00000 -0.00000 2.19487 A51 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 0.00000 0.00000 0.00000 0.00000 1.93380 A53 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 -0.00000 -0.00000 0.00000 -0.00000 2.24918 A55 1.99346 -0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 -0.00000 0.00000 0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08868 -0.00000 -0.00000 0.00000 0.00000 2.08868 A60 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 -0.00000 -0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 -0.00000 0.00000 -0.00000 0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 -0.00000 0.00000 0.00000 2.09390 A69 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 0.00000 -0.00000 0.00000 2.09373 A72 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07649 -0.00000 -0.00000 0.00000 0.00000 2.07649 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00002 -0.00002 -0.00001 3.14157 A77 3.14184 -0.00000 0.00001 -0.00002 -0.00001 3.14183 D1 0.00917 -0.00000 0.00000 -0.00001 -0.00000 0.00916 D2 3.12509 -0.00000 -0.00002 0.00001 -0.00001 3.12509 D3 -0.00779 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0.00001 0.00003 -3.02763 D22 1.18545 -0.00000 0.00001 0.00002 0.00003 1.18548 D23 2.25203 -0.00000 0.00001 0.00002 0.00003 2.25206 D24 0.09525 -0.00000 0.00001 0.00003 0.00004 0.09529 D25 -1.97483 -0.00000 0.00000 0.00004 0.00004 -1.97479 D26 -0.00784 0.00000 -0.00001 0.00002 0.00001 -0.00783 D27 -3.12532 -0.00000 0.00001 0.00000 0.00001 -3.12531 D28 0.00163 -0.00000 0.00001 -0.00002 -0.00001 0.00162 D29 -3.14062 0.00000 0.00001 0.00002 0.00002 -3.14060 D30 1.15023 -0.00000 -0.00002 0.00000 -0.00002 1.15021 D31 -1.34928 -0.00000 -0.00003 -0.00001 -0.00004 -1.34932 D32 -2.65786 -0.00000 -0.00001 -0.00002 -0.00003 -2.65789 D33 -3.01820 -0.00000 -0.00002 -0.00001 -0.00003 -3.01824 D34 0.76547 -0.00000 -0.00003 -0.00001 -0.00004 0.76542 D35 -0.54311 0.00000 -0.00001 -0.00002 -0.00004 -0.54315 D36 -0.92321 0.00000 -0.00002 -0.00001 -0.00003 -0.92324 D37 2.86046 0.00000 -0.00003 -0.00001 -0.00004 2.86042 D38 1.55189 0.00000 -0.00001 -0.00002 -0.00004 1.55185 D39 -0.03803 0.00000 0.00002 0.00000 0.00003 -0.03801 D40 -2.56366 0.00000 0.00002 -0.00001 0.00001 -2.56365 D41 2.45017 0.00000 0.00003 0.00001 0.00004 2.45021 D42 -0.07545 0.00000 0.00003 -0.00001 0.00002 -0.07543 D43 0.10064 -0.00000 -0.00002 -0.00001 -0.00003 0.10061 D44 2.67406 -0.00000 -0.00002 0.00000 -0.00002 2.67404 D45 -2.36190 -0.00000 -0.00002 0.00000 -0.00002 -2.36192 D46 0.21152 0.00000 -0.00003 0.00002 -0.00001 0.21151 D47 -2.85199 -0.00000 -0.00001 -0.00005 -0.00006 -2.85205 D48 0.30405 -0.00000 -0.00001 -0.00004 -0.00005 0.30400 D49 -0.25662 0.00000 -0.00001 -0.00003 -0.00004 -0.25666 D50 2.89943 0.00000 -0.00001 -0.00002 -0.00003 2.89939 D51 2.32274 -0.00000 -0.00001 -0.00005 -0.00006 2.32267 D52 -0.80441 -0.00000 -0.00001 -0.00005 -0.00006 -0.80446 D53 0.02922 -0.00000 0.00003 0.00005 0.00008 0.02930 D54 3.04147 0.00000 0.00002 0.00005 0.00006 3.04153 D55 -2.52228 -0.00000 0.00003 0.00003 0.00006 -2.52221 D56 0.48997 0.00000 0.00002 0.00003 0.00004 0.49001 D57 1.18964 0.00000 0.00004 0.00006 0.00010 1.18973 D58 -2.08130 0.00000 0.00003 0.00005 0.00008 -2.08122 D59 -0.21534 -0.00000 0.00001 0.00001 0.00002 -0.21532 D60 -2.56700 0.00000 0.00001 0.00001 0.00002 -2.56698 D61 2.31325 -0.00000 0.00000 -0.00002 -0.00001 2.31324 D62 -0.03841 -0.00000 0.00000 -0.00002 -0.00001 -0.03842 D63 3.13303 0.00000 0.00000 0.00001 0.00001 3.13304 D64 -0.20410 0.00000 0.00001 0.00001 0.00001 -0.20409 D65 -0.02316 0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00001 0.00000 0.00001 2.92291 D67 -2.84948 -0.00000 -0.00000 0.00002 0.00001 -2.84947 D68 0.46768 -0.00000 0.00000 0.00002 0.00002 0.46770 D69 0.48372 0.00000 -0.00001 0.00002 0.00001 0.48373 D70 -2.48230 0.00000 -0.00000 0.00002 0.00002 -2.48229 D71 -0.25661 -0.00000 0.00001 -0.00002 -0.00000 -0.25661 D72 2.69708 -0.00000 0.00001 -0.00002 -0.00001 2.69706 D73 2.76796 0.00000 -0.00003 -0.00001 -0.00005 2.76792 D74 -0.23982 0.00000 -0.00002 -0.00001 -0.00002 -0.23984 D75 -0.09046 0.00000 0.00008 0.00003 0.00010 -0.09036 D76 3.02397 0.00000 0.00006 0.00004 0.00010 3.02407 D77 1.24870 -0.00000 0.00007 0.00001 0.00009 1.24879 D78 -1.92005 0.00000 0.00005 0.00003 0.00009 -1.91996 D79 -2.68715 -0.00000 0.00008 0.00001 0.00009 -2.68706 D80 0.42729 0.00000 0.00006 0.00003 0.00009 0.42738 D81 0.00529 -0.00000 -0.00001 0.00002 0.00001 0.00530 D82 -3.13557 -0.00000 -0.00000 -0.00003 -0.00003 -3.13560 D83 3.13988 0.00000 0.00001 0.00007 0.00008 3.13995 D84 -0.00099 -0.00000 0.00001 0.00003 0.00004 -0.00095 D85 3.14038 -0.00000 0.00007 0.00051 0.00058 3.14095 D86 -0.00123 -0.00000 0.00007 0.00051 0.00058 -0.00065 D87 -0.00197 -0.00000 0.00007 0.00055 0.00062 -0.00136 D88 3.13961 -0.00000 0.00007 0.00055 0.00062 3.14023 D89 -3.14154 0.00000 0.00000 0.00003 0.00004 -3.14150 D90 0.00016 -0.00000 0.00001 0.00006 0.00007 0.00024 D91 0.00007 0.00000 0.00000 0.00003 0.00004 0.00010 D92 -3.14142 -0.00000 0.00001 0.00006 0.00007 -3.14135 D93 -3.14141 0.00000 -0.00000 -0.00002 -0.00003 -3.14144 D94 0.00010 -0.00000 -0.00000 -0.00003 -0.00003 0.00008 D95 0.00017 0.00000 -0.00000 -0.00002 -0.00003 0.00015 D96 -3.14150 -0.00000 -0.00000 -0.00002 -0.00003 -3.14153 D97 -0.00021 -0.00000 -0.00000 -0.00002 -0.00002 -0.00023 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14128 0.00000 -0.00001 -0.00005 -0.00005 3.14122 D100 -0.00022 0.00000 -0.00000 -0.00003 -0.00003 -0.00025 D101 0.00012 0.00000 -0.00000 -0.00000 -0.00001 0.00011 D102 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D103 -3.14158 0.00000 -0.00000 -0.00002 -0.00002 3.14158 D104 0.00021 0.00000 -0.00000 -0.00001 -0.00002 0.00019 D105 0.00012 0.00000 0.00000 0.00002 0.00002 0.00013 D106 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D107 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 0.00000 0.00001 3.14147 D112 -0.00005 -0.00000 0.00000 0.00001 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002184 0.000006 NO RMS Displacement 0.000387 0.000004 NO Predicted change in Energy=-9.801797D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734296 5.275621 7.319789 2 9 0 -1.123690 7.878167 3.772066 3 9 0 3.834937 9.718577 3.963112 4 8 0 3.139156 5.677147 4.877593 5 1 0 3.375881 5.429669 3.957736 6 7 0 5.317242 7.407601 0.969216 7 7 0 4.493867 6.002603 2.518363 8 7 0 4.996584 7.113206 3.109787 9 7 0 2.017332 7.547360 8.471936 10 7 0 -0.449523 9.374807 15.437017 11 6 0 4.706504 6.229348 1.236477 12 6 0 5.477703 7.936819 2.169257 13 6 0 4.934308 7.259491 4.554725 14 6 0 3.530807 6.986841 5.059472 15 6 0 2.381112 8.044387 4.920986 16 6 0 1.044966 7.520157 4.567200 17 6 0 0.091421 8.347650 4.105630 18 6 0 0.284117 9.778095 4.193178 19 6 0 1.559586 10.217717 4.182486 20 6 0 2.589971 9.395695 4.385011 21 6 0 3.040328 7.614639 6.291625 22 6 0 2.291229 6.927499 7.363584 23 6 0 1.091057 5.481713 8.896124 24 6 0 1.333726 6.743476 9.357593 25 6 0 0.942731 7.293532 10.668682 26 6 0 0.246630 6.522467 11.606418 27 6 0 -0.113575 7.052306 12.832409 28 6 0 0.220451 8.374471 13.142505 29 6 0 0.915569 9.155035 12.214900 30 6 0 1.270637 8.614425 10.991020 31 6 0 -0.150333 8.927991 14.411971 32 1 0 4.410980 5.520705 0.476104 33 1 0 5.925129 8.892356 2.399302 34 1 0 0.837842 6.466691 4.696084 35 1 0 -0.578971 10.398470 4.428580 36 1 0 3.647607 8.419707 6.691342 37 1 0 0.581721 4.666795 9.387938 38 1 0 -0.020084 5.496152 11.383181 39 1 0 -0.652619 6.446875 13.551660 40 1 0 1.174289 10.179681 12.455513 41 1 0 1.809024 9.212680 10.267093 42 1 0 5.279468 8.255822 4.811006 43 1 0 5.595586 6.521552 5.015328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246681 0.000000 3 F 5.951456 5.292597 0.000000 4 O 2.845905 4.923265 4.201612 0.000000 5 H 3.744587 5.125989 4.313408 0.981540 0.000000 6 N 7.596882 7.040100 4.062174 4.797286 4.075825 7 N 5.585466 6.053632 4.041033 2.739915 1.910482 8 N 5.634125 6.203348 2.977507 2.938953 2.485959 9 N 2.562879 5.662529 5.324224 4.204222 5.168005 10 N 9.352101 11.779877 12.252562 11.749585 12.726812 11 C 6.837419 6.568027 4.513190 4.002404 3.132937 12 C 6.900946 6.793440 3.015172 4.232022 3.728554 13 C 4.671337 6.139597 2.757848 2.414669 2.476557 14 C 3.356302 4.910826 2.959202 1.379047 1.913794 15 C 3.720039 3.692057 2.415375 2.486028 2.958743 16 C 3.617992 2.337408 3.603042 2.806895 3.189789 17 C 4.739959 1.344683 3.989193 4.125070 4.395926 18 C 5.670184 2.401870 3.558762 5.043554 5.340715 19 C 5.856408 3.583561 2.339762 4.857468 5.125900 20 C 5.130313 4.058308 1.353584 3.791022 4.065659 21 C 2.869468 4.874082 3.237272 2.400652 3.214612 22 C 1.743787 5.046231 4.662227 2.909039 3.875534 23 C 1.714953 6.074872 7.057938 4.514587 5.441581 24 C 2.543167 6.206813 6.648887 4.946416 5.920722 25 C 3.989188 7.223240 7.694827 6.401069 7.377737 26 C 4.705631 8.068009 9.028354 7.372811 8.335991 27 C 6.079492 9.153808 10.067978 8.703471 9.673111 28 C 6.767468 9.479354 9.956524 9.170778 10.148329 29 C 6.299388 8.778975 8.771105 8.418796 9.386813 30 C 4.984028 7.641215 7.562160 7.035123 8.002613 31 C 8.196993 10.735788 11.210979 10.596843 11.574259 32 H 7.352600 6.859560 5.487548 4.584225 3.633384 33 H 7.406419 7.252511 2.738074 4.923530 4.573574 34 H 3.017632 2.587215 4.482699 2.439748 2.839404 35 H 6.320908 2.660762 4.490155 6.026356 6.368008 36 H 3.733763 5.619672 3.027440 3.327138 4.060390 37 H 2.444655 6.690243 8.095223 5.282470 6.154381 38 H 4.431437 8.051149 9.367362 7.234378 8.165429 39 H 6.775353 9.894996 11.080723 9.497866 10.454994 40 H 7.123137 9.272536 8.911371 9.030968 9.981074 41 H 4.918600 7.250318 6.640815 6.581486 7.521582 42 H 5.267242 6.497880 2.223791 3.351856 3.512670 43 H 4.666095 6.966691 3.798422 2.601162 2.690316 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197546 6.630575 6.149559 0.000000 10 N 15.698496 14.237292 13.665121 7.611655 0.000000 11 C 1.353776 1.319037 2.091564 7.830752 15.431587 12 C 1.321332 2.197953 1.339556 7.200668 14.602510 13 C 3.608941 2.433213 1.453660 4.892459 12.324142 14 C 4.483145 2.890232 2.442487 3.774877 11.368327 15 C 4.964155 3.795419 3.314850 3.603973 10.971301 16 C 5.586636 4.289012 4.231424 4.024078 11.127720 17 C 6.166846 5.234519 5.155209 4.838825 11.390698 18 C 6.430048 5.897570 5.521115 5.127181 11.274963 19 C 5.686988 5.398749 4.754117 5.073434 11.463486 20 C 4.801894 4.315352 3.553553 4.521860 11.462365 21 C 5.792689 4.353038 3.768616 2.409316 9.945625 22 C 7.090501 5.402149 5.044624 1.299112 8.870252 23 C 9.187250 7.247502 7.169143 2.303219 7.766135 24 C 9.309906 7.570367 7.251780 1.377656 6.860268 25 C 10.640912 8.983583 8.579227 2.458635 5.385824 26 C 11.817133 10.045000 9.752117 3.743096 4.826383 27 C 13.052026 11.345041 10.983935 4.878480 3.505832 28 C 13.232577 11.694453 11.182919 5.072190 2.591201 29 C 12.202200 10.805780 10.184638 4.219986 3.506254 30 C 10.875109 9.433808 8.845913 2.835836 4.827424 31 C 14.591561 13.099023 12.550840 6.472166 1.157531 32 H 2.150546 2.099981 3.132934 8.588959 16.195911 33 H 2.149226 3.226973 2.128934 7.345528 14.520708 34 H 5.902532 4.280697 4.497717 4.100745 11.201880 35 H 7.461757 6.978987 6.604467 5.587339 11.056687 36 H 6.046054 4.896152 4.044036 2.566963 9.704923 37 H 10.040521 8.017502 8.055503 3.346295 7.734352 38 H 11.857123 9.960785 9.809734 4.102909 5.626897 39 H 13.959947 12.182665 11.890761 5.843227 3.488354 40 H 12.521322 11.278942 10.552526 4.848580 3.489120 41 H 10.100318 8.806577 8.111434 2.457493 5.644062 42 H 3.934496 3.309135 2.068754 4.954378 12.123761 43 H 4.151336 2.778116 2.083254 5.079795 12.381277 11 12 13 14 15 11 C 0.000000 12 C 2.092912 0.000000 13 C 3.481934 2.538605 0.000000 14 C 4.070792 3.611953 1.516220 0.000000 15 C 4.719896 4.143967 2.696111 1.568240 0.000000 16 C 5.115346 5.056966 3.898087 2.589626 1.478266 17 C 5.832515 5.738498 4.983907 3.819815 2.449379 18 C 6.394778 5.870255 5.300788 4.368358 2.816529 19 C 5.872746 4.960568 4.503156 3.885019 2.437961 20 C 4.941531 3.921337 3.176175 2.672573 1.468648 21 C 5.499973 4.799846 2.594246 1.467277 1.580475 22 C 6.622870 6.176843 3.871146 2.617061 2.687342 23 C 8.502977 8.397676 6.064554 4.789331 4.902373 24 C 8.808660 8.382649 6.024782 4.833243 4.740556 25 C 10.211022 9.655052 7.301665 6.185098 5.972331 26 C 11.292124 10.882304 8.499641 7.339207 7.181035 27 C 12.584755 12.072596 9.697634 8.585124 8.354538 28 C 12.902702 12.175485 9.859695 8.844173 8.507103 29 C 11.977337 11.100094 8.855599 7.920902 7.522137 30 C 10.613430 9.797044 7.528892 6.552912 6.197049 31 C 14.299133 13.510784 11.216183 10.236606 9.862443 32 H 1.080591 3.137239 4.464572 4.891986 5.499664 33 H 3.151003 1.079890 2.879900 4.054660 4.431478 34 H 5.195359 5.484017 4.174871 2.766707 2.218420 35 H 7.450325 6.917194 6.345498 5.378430 3.813957 36 H 5.972813 4.902213 2.750788 2.174798 2.208854 37 H 9.268318 9.315206 7.001930 5.728468 5.882142 38 H 11.217567 11.003587 8.618768 7.404071 7.349776 39 H 13.432470 13.013834 10.621625 9.482081 9.286770 40 H 12.407596 11.373516 9.224299 8.393380 7.923699 41 H 9.942217 8.981202 6.798051 5.919309 5.502096 42 H 4.148752 2.668314 1.085123 2.174825 2.908138 43 H 3.893015 3.180723 1.092702 2.117016 3.558197 16 17 18 19 20 16 C 0.000000 17 C 1.344261 0.000000 18 C 2.411860 1.446018 0.000000 19 C 2.773026 2.378775 1.349149 0.000000 20 C 2.436776 2.723822 2.345205 1.333578 0.000000 21 C 2.638947 3.743252 4.084204 3.662934 2.647671 22 C 3.118362 4.179742 4.712310 4.634677 3.879838 23 C 4.785077 5.671128 6.420884 6.698332 6.157609 24 C 4.861531 5.630259 6.081265 6.237236 5.773993 25 C 6.106545 6.701458 6.966992 7.141577 6.827665 26 C 7.154251 7.721217 8.096706 8.396041 8.117599 27 C 8.359114 8.824773 9.067767 9.361650 9.173831 28 C 8.657109 9.037836 9.058955 9.245149 9.129690 29 C 7.821566 8.190931 8.070623 8.127960 8.010537 30 C 6.520262 6.990730 6.966922 7.000727 6.781621 31 C 10.016500 10.325498 10.263292 10.451296 10.405189 32 H 5.662590 6.310600 6.998071 6.627944 5.797515 33 H 5.513502 6.102492 5.985277 4.898397 3.914035 34 H 1.081343 2.108029 3.394837 3.854206 3.427213 35 H 3.307730 2.181648 1.088669 2.160245 3.324101 36 H 3.477774 4.397449 4.404441 3.726531 2.718513 37 H 5.621013 6.456923 7.293798 7.672398 7.171112 38 H 7.189473 7.817046 8.373990 8.754345 8.425747 39 H 9.206207 9.664058 9.977760 10.338981 10.160580 40 H 8.325580 8.616814 8.319847 8.282082 8.231148 41 H 5.994765 6.454616 6.287884 6.172096 5.936520 42 H 4.304841 5.236585 5.258569 4.252245 2.951979 43 H 4.680404 5.870095 6.284322 5.535753 4.206153 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102836 4.727163 3.023560 2.507555 1.399445 27 C 7.283212 5.975509 4.405932 3.776824 2.419853 28 C 7.447389 6.306963 5.211310 4.269085 2.794623 29 C 6.478627 5.512679 4.953622 3.762270 2.420067 30 C 5.120126 4.128634 3.772893 2.484455 1.398637 31 C 8.822994 7.722885 6.621363 5.702743 4.228293 32 H 6.331156 7.342329 9.050975 9.478687 10.911476 33 H 5.010471 6.458327 8.786890 8.609093 9.785866 34 H 2.952031 3.072497 4.321416 4.695975 6.030472 35 H 4.931529 5.375866 6.849996 6.427485 7.134080 36 H 1.084756 2.125643 4.475357 3.908029 4.940026 37 H 4.931702 3.482988 1.079535 2.208854 2.944551 38 H 6.306984 4.852636 2.724021 2.737083 2.160577 39 H 8.228586 6.869463 5.064183 4.650132 3.401989 40 H 6.932175 6.144264 5.894666 4.629259 3.402388 41 H 4.458048 3.726250 4.039201 2.673961 2.143564 42 H 2.759909 4.148454 6.475080 6.207055 7.351575 43 H 3.058287 4.074049 6.035944 6.088347 7.362433 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783549 2.421141 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452461 1.433670 2.452512 3.717578 32 H 11.925989 13.247478 13.643395 12.775977 11.401593 33 H 11.073965 12.194321 12.174891 11.023187 9.775436 34 H 6.935803 8.212669 8.681177 7.985351 6.665306 35 H 8.199169 9.057470 8.981544 8.025370 7.047658 36 H 6.270896 7.330005 7.305132 6.206000 4.916821 37 H 2.911607 4.247173 5.289060 5.314835 4.316047 38 H 1.083648 2.128525 3.381982 3.867122 3.397555 39 H 2.144371 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145705 41 H 3.387051 3.865805 3.390303 2.143721 1.082515 42 H 8.632010 9.740445 9.747903 8.641172 7.375086 43 H 8.488451 9.694482 9.918487 8.981739 7.667737 31 32 33 34 35 31 C 0.000000 32 H 15.054022 0.000000 33 H 13.461676 4.166458 0.000000 34 H 10.071393 5.609852 6.086012 0.000000 35 H 10.100205 8.019618 6.977798 4.187817 0.000000 36 H 8.619212 6.900445 4.881814 3.961074 5.186478 37 H 6.628318 9.737206 9.759529 5.031771 7.667760 38 H 4.579089 11.772819 11.295567 6.811406 8.527107 39 H 2.673643 14.052330 13.176579 8.980150 9.942390 40 H 2.673777 13.254753 11.196208 8.608614 8.219090 41 H 4.593489 10.782594 8.885216 6.286477 6.418478 42 H 11.050479 5.198703 2.576503 4.789806 6.249679 43 H 11.274016 4.796827 3.545829 4.768758 7.314364 36 37 38 39 40 36 H 0.000000 37 H 5.545776 0.000000 38 H 6.634190 2.242988 0.000000 39 H 8.333545 4.693491 2.450770 0.000000 40 H 6.514635 6.336645 4.950946 4.298020 0.000000 41 H 4.098193 4.790016 4.289973 4.949520 2.475310 42 H 2.495094 7.476513 8.882258 10.717321 8.887756 43 H 3.194783 6.906423 8.552002 10.578970 9.396070 41 42 43 41 H 0.000000 42 H 6.536700 0.000000 43 H 7.011509 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202547 0.0637681 0.0616412 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4419465766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000361 0.000279 -0.000179 Rot= 1.000000 -0.000006 0.000003 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1177 245. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001283 0.000000000 -0.000000498 2 9 0.000000815 0.000001949 -0.000000419 3 9 0.000001676 -0.000000143 0.000000819 4 8 -0.000000237 -0.000000097 -0.000001175 5 1 -0.000000531 -0.000000783 0.000000119 6 7 0.000001051 0.000000210 0.000000311 7 7 0.000000288 -0.000000163 0.000000111 8 7 0.000000613 0.000000180 0.000001168 9 7 -0.000000066 -0.000000312 -0.000000245 10 7 -0.000001004 0.000000258 0.000001899 11 6 0.000000171 -0.000000307 0.000000438 12 6 0.000000711 -0.000000613 -0.000000084 13 6 -0.000000006 -0.000000238 0.000000001 14 6 -0.000001093 -0.000000145 0.000001178 15 6 0.000001369 0.000001469 -0.000001245 16 6 0.000000276 0.000001237 -0.000000036 17 6 0.000000424 0.000001026 -0.000000285 18 6 0.000001496 0.000001022 0.000000189 19 6 0.000002022 0.000001598 -0.000000212 20 6 -0.000000226 -0.000000854 0.000001139 21 6 0.000001294 -0.000000566 0.000000540 22 6 -0.000000419 0.000000181 -0.000000171 23 6 -0.000000507 -0.000000149 -0.000000631 24 6 -0.000001447 -0.000000046 -0.000000172 25 6 -0.000000609 -0.000000165 -0.000000178 26 6 -0.000001464 -0.000000068 -0.000001072 27 6 -0.000001259 -0.000000234 0.000000017 28 6 -0.000000518 -0.000000568 -0.000000174 29 6 -0.000000162 -0.000000074 0.000000099 30 6 0.000000150 -0.000000940 0.000000144 31 6 -0.000000598 -0.000001392 -0.000002075 32 1 0.000000180 0.000000389 0.000000019 33 1 0.000001203 -0.000000596 0.000001130 34 1 -0.000000033 0.000000944 -0.000000391 35 1 0.000001540 0.000001477 0.000000236 36 1 -0.000000043 -0.000000267 0.000000230 37 1 -0.000001434 0.000000110 -0.000000796 38 1 -0.000001550 0.000000182 -0.000000671 39 1 -0.000001475 -0.000000118 -0.000000717 40 1 0.000000087 -0.000000802 0.000000317 41 1 0.000000020 -0.000000490 0.000000218 42 1 0.000000833 -0.000000831 0.000000826 43 1 -0.000000256 -0.000001270 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002075 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002168 RMS 0.000000281 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 4.17D-10 DEPred=-9.80D-10 R=-4.25D-01 Trust test=-4.25D-01 RLast= 1.27D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00217 0.00233 0.00472 0.01052 Eigenvalues --- 0.01277 0.01484 0.01528 0.01601 0.01804 Eigenvalues --- 0.01855 0.01896 0.01935 0.02046 0.02096 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02212 Eigenvalues --- 0.02226 0.02235 0.02243 0.02292 0.02395 Eigenvalues --- 0.02420 0.02466 0.02530 0.02562 0.02610 Eigenvalues --- 0.02864 0.03528 0.04285 0.04751 0.05389 Eigenvalues --- 0.05687 0.05738 0.05896 0.06553 0.07196 Eigenvalues --- 0.08470 0.08809 0.09362 0.10041 0.12448 Eigenvalues --- 0.13078 0.14786 0.15723 0.15867 0.15973 Eigenvalues --- 0.16000 0.16003 0.16011 0.16048 0.16112 Eigenvalues --- 0.16547 0.17793 0.19103 0.20047 0.21142 Eigenvalues --- 0.21889 0.22104 0.22864 0.22940 0.23843 Eigenvalues --- 0.23941 0.24144 0.24384 0.24474 0.25008 Eigenvalues --- 0.25062 0.25792 0.26017 0.26276 0.27667 Eigenvalues --- 0.29331 0.29990 0.30506 0.31628 0.32525 Eigenvalues --- 0.33157 0.33539 0.34445 0.34986 0.35066 Eigenvalues --- 0.35290 0.35328 0.35350 0.35408 0.35476 Eigenvalues --- 0.35490 0.35606 0.35714 0.35839 0.35864 Eigenvalues --- 0.35981 0.36225 0.36625 0.40415 0.41977 Eigenvalues --- 0.42468 0.42761 0.44744 0.46040 0.46617 Eigenvalues --- 0.46937 0.47858 0.48184 0.49354 0.50010 Eigenvalues --- 0.50461 0.51026 0.51860 0.51939 0.53146 Eigenvalues --- 0.54789 0.56324 0.56407 0.58757 0.61096 Eigenvalues --- 0.64961 0.67332 1.42975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.28750549D-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: -0.33664 1.33664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050979 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55790 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49695 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05059 0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 -0.00000 2.06491 R21 2.96354 -0.00000 0.00002 -0.00001 0.00001 2.96356 R22 2.77275 -0.00000 -0.00001 0.00000 -0.00000 2.77275 R23 2.79352 -0.00000 -0.00001 0.00001 -0.00001 2.79351 R24 2.77534 -0.00000 -0.00001 0.00000 -0.00001 2.77534 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73258 0.00000 -0.00001 0.00001 -0.00000 2.73257 R29 2.54952 0.00000 0.00001 -0.00000 0.00001 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00001 -0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04003 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 -0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86979 0.00000 0.00001 0.00000 0.00001 1.86979 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 -0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00001 2.09491 A7 2.28025 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 -0.00000 0.00000 -0.00000 1.95484 A9 1.99786 0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 0.00000 2.15943 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92602 0.00000 -0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93100 -0.00000 -0.00001 0.00000 -0.00000 1.93099 A16 1.88970 0.00000 0.00001 -0.00000 0.00000 1.88971 A17 1.90193 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 0.00000 0.00001 -0.00000 0.00000 1.96159 A19 1.87384 0.00000 -0.00001 0.00000 -0.00001 1.87383 A20 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 -0.00000 0.00000 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0.00000 2.12016 A59 2.08868 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 0.00000 2.07435 A61 2.10873 0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 0.00000 2.07287 A64 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A65 2.09873 0.00000 0.00000 -0.00000 0.00000 2.09874 A66 2.09417 0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A68 2.09390 -0.00000 -0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A70 2.09014 -0.00000 -0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 -0.00000 0.00000 0.00000 2.10884 A74 2.07649 -0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 A77 3.14183 0.00000 0.00001 -0.00001 0.00001 3.14183 D1 0.00916 -0.00000 0.00001 -0.00000 0.00000 0.00917 D2 3.12509 -0.00000 0.00001 0.00000 0.00001 3.12510 D3 -0.00779 0.00000 0.00000 0.00000 0.00001 -0.00779 D4 3.14006 0.00000 0.00008 -0.00000 0.00008 3.14015 D5 -0.81330 0.00000 -0.00001 0.00002 0.00000 -0.81329 D6 1.73321 -0.00000 -0.00002 0.00002 -0.00001 1.73320 D7 2.95417 0.00000 -0.00003 0.00002 -0.00001 2.95417 D8 -0.00819 -0.00000 -0.00000 0.00000 0.00000 -0.00819 D9 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D10 0.00767 -0.00000 0.00000 -0.00000 0.00000 0.00767 D11 -3.13197 0.00000 -0.00000 0.00000 -0.00000 -3.13197 D12 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12647 -0.00000 -0.00001 0.00001 -0.00000 3.12647 D14 0.00525 0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 -0.00000 0.00000 -0.00000 0.00000 3.13469 D18 -3.12950 0.00000 0.00001 -0.00001 0.00000 -3.12949 D19 0.01023 -0.00000 0.00002 -0.00001 0.00001 0.01024 D20 -0.87085 -0.00000 -0.00003 0.00000 -0.00002 -0.87088 D21 -3.02763 -0.00000 -0.00004 0.00001 -0.00003 -3.02765 D22 1.18548 -0.00000 -0.00004 0.00001 -0.00003 1.18545 D23 2.25206 -0.00000 -0.00004 0.00001 -0.00003 2.25204 D24 0.09529 -0.00000 -0.00005 0.00002 -0.00003 0.09526 D25 -1.97479 -0.00000 -0.00006 0.00002 -0.00004 -1.97482 D26 -0.00783 -0.00000 -0.00002 0.00000 -0.00001 -0.00785 D27 -3.12531 0.00000 -0.00002 0.00000 -0.00002 -3.12533 D28 0.00162 0.00000 0.00002 -0.00000 0.00002 0.00164 D29 -3.14060 -0.00000 -0.00003 0.00000 -0.00003 -3.14063 D30 1.15021 0.00000 0.00003 -0.00002 0.00001 1.15022 D31 -1.34932 -0.00000 0.00005 -0.00002 0.00002 -1.34929 D32 -2.65789 0.00000 0.00004 -0.00002 0.00002 -2.65787 D33 -3.01824 0.00000 0.00004 -0.00002 0.00002 -3.01821 D34 0.76542 -0.00000 0.00006 -0.00003 0.00003 0.76545 D35 -0.54315 0.00000 0.00005 -0.00002 0.00003 -0.54312 D36 -0.92324 0.00000 0.00004 -0.00002 0.00002 -0.92322 D37 2.86042 0.00000 0.00006 -0.00003 0.00003 2.86045 D38 1.55185 0.00000 0.00005 -0.00002 0.00003 1.55188 D39 -0.03801 0.00000 -0.00004 0.00002 -0.00001 -0.03802 D40 -2.56365 -0.00000 -0.00002 0.00001 -0.00000 -2.56365 D41 2.45021 0.00000 -0.00005 0.00003 -0.00002 2.45019 D42 -0.07543 -0.00000 -0.00003 0.00002 -0.00001 -0.07544 D43 0.10061 -0.00000 0.00004 -0.00002 0.00002 0.10063 D44 2.67404 0.00000 0.00002 -0.00001 0.00001 2.67405 D45 -2.36192 -0.00000 0.00003 -0.00002 0.00001 -2.36191 D46 0.21151 0.00000 0.00001 -0.00001 0.00000 0.21151 D47 -2.85205 -0.00000 0.00008 -0.00003 0.00005 -2.85200 D48 0.30400 -0.00000 0.00007 -0.00003 0.00004 0.30404 D49 -0.25666 0.00000 0.00005 -0.00002 0.00003 -0.25662 D50 2.89939 0.00000 0.00005 -0.00002 0.00003 2.89942 D51 2.32267 0.00000 0.00008 -0.00003 0.00005 2.32272 D52 -0.80446 0.00000 0.00008 -0.00003 0.00004 -0.80442 D53 0.02930 -0.00000 -0.00011 0.00004 -0.00007 0.02923 D54 3.04153 -0.00000 -0.00009 0.00003 -0.00005 3.04148 D55 -2.52221 -0.00000 -0.00009 0.00003 -0.00005 -2.52227 D56 0.49001 -0.00000 -0.00006 0.00002 -0.00004 0.48998 D57 1.18973 -0.00000 -0.00013 0.00005 -0.00008 1.18966 D58 -2.08122 -0.00000 -0.00010 0.00004 -0.00006 -2.08128 D59 -0.21532 0.00000 -0.00002 0.00001 -0.00001 -0.21534 D60 -2.56698 0.00000 -0.00002 0.00001 -0.00001 -2.56699 D61 2.31324 0.00000 0.00002 -0.00001 0.00001 2.31324 D62 -0.03842 0.00000 0.00002 -0.00001 0.00001 -0.03841 D63 3.13304 0.00000 -0.00001 0.00001 -0.00001 3.13303 D64 -0.20409 0.00000 -0.00002 0.00001 -0.00001 -0.20410 D65 -0.02315 0.00000 -0.00001 0.00001 0.00000 -0.02315 D66 2.92291 0.00000 -0.00001 0.00001 -0.00000 2.92290 D67 -2.84947 0.00000 -0.00002 0.00001 -0.00001 -2.84948 D68 0.46770 0.00000 -0.00003 0.00001 -0.00001 0.46768 D69 0.48373 -0.00000 -0.00001 0.00001 -0.00001 0.48373 D70 -2.48229 0.00000 -0.00002 0.00001 -0.00001 -2.48230 D71 -0.25661 -0.00000 0.00001 -0.00000 0.00000 -0.25661 D72 2.69706 -0.00000 0.00001 -0.00001 0.00001 2.69707 D73 2.76792 0.00000 0.00006 -0.00002 0.00004 2.76796 D74 -0.23984 0.00000 0.00003 -0.00001 0.00002 -0.23982 D75 -0.09036 0.00000 -0.00014 0.00005 -0.00009 -0.09045 D76 3.02407 -0.00000 -0.00014 0.00006 -0.00008 3.02399 D77 1.24879 -0.00000 -0.00012 0.00004 -0.00007 1.24872 D78 -1.91996 -0.00000 -0.00011 0.00005 -0.00007 -1.92003 D79 -2.68706 -0.00000 -0.00012 0.00004 -0.00008 -2.68713 D80 0.42738 -0.00000 -0.00012 0.00005 -0.00007 0.42731 D81 0.00530 -0.00000 -0.00001 0.00000 -0.00001 0.00529 D82 -3.13560 -0.00000 0.00004 -0.00000 0.00003 -3.13557 D83 3.13995 -0.00000 -0.00010 0.00000 -0.00010 3.13985 D84 -0.00095 0.00000 -0.00005 -0.00000 -0.00005 -0.00100 D85 3.14095 -0.00000 -0.00077 -0.00003 -0.00080 3.14015 D86 -0.00065 -0.00000 -0.00077 -0.00003 -0.00081 -0.00146 D87 -0.00136 -0.00000 -0.00083 -0.00003 -0.00086 -0.00221 D88 3.14023 -0.00000 -0.00083 -0.00003 -0.00086 3.13937 D89 -3.14150 -0.00000 -0.00005 -0.00000 -0.00005 -3.14155 D90 0.00024 -0.00000 -0.00010 -0.00000 -0.00010 0.00014 D91 0.00010 -0.00000 -0.00005 -0.00000 -0.00005 0.00005 D92 -3.14135 0.00000 -0.00009 -0.00000 -0.00010 -3.14144 D93 -3.14144 -0.00000 0.00004 0.00000 0.00004 -3.14140 D94 0.00008 0.00000 0.00004 -0.00000 0.00004 0.00011 D95 0.00015 -0.00000 0.00003 0.00000 0.00004 0.00018 D96 -3.14153 0.00000 0.00003 -0.00000 0.00003 -3.14149 D97 -0.00023 0.00000 0.00003 -0.00000 0.00002 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14122 0.00000 0.00007 0.00000 0.00007 3.14130 D100 -0.00025 -0.00000 0.00005 0.00000 0.00005 -0.00020 D101 0.00011 -0.00000 0.00001 0.00000 0.00001 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 3.14158 0.00000 0.00003 0.00000 0.00003 -3.14157 D104 0.00019 -0.00000 0.00002 0.00000 0.00002 0.00021 D105 0.00013 -0.00000 -0.00002 0.00000 -0.00002 0.00011 D106 3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14157 D107 3.14153 -0.00000 -0.00001 0.00000 -0.00001 3.14152 D108 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 0.00000 -0.00001 -0.00000 -0.00001 3.14146 D112 -0.00004 -0.00000 -0.00001 -0.00000 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002888 0.000006 NO RMS Displacement 0.000510 0.000004 NO Predicted change in Energy=-7.227151D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734378 5.275653 7.319840 2 9 0 -1.123717 7.877628 3.771835 3 9 0 3.834692 9.718654 3.963089 4 8 0 3.139316 5.677181 4.877687 5 1 0 3.376087 5.429676 3.957849 6 7 0 5.317234 7.407713 0.969253 7 7 0 4.494032 6.002678 2.518460 8 7 0 4.996604 7.113371 3.109836 9 7 0 2.017282 7.547435 8.471938 10 7 0 -0.449234 9.374738 15.437175 11 6 0 4.706646 6.229393 1.236565 12 6 0 5.477621 7.937004 2.169271 13 6 0 4.934296 7.259708 4.554767 14 6 0 3.530816 6.986929 5.059504 15 6 0 2.381001 8.044341 4.920929 16 6 0 1.044934 7.519932 4.567120 17 6 0 0.091321 8.347278 4.105428 18 6 0 0.283846 9.777750 4.192873 19 6 0 1.559263 10.217534 4.182230 20 6 0 2.589726 9.395641 4.384890 21 6 0 3.040236 7.614740 6.291608 22 6 0 2.291204 6.927569 7.363594 23 6 0 1.091143 5.481738 8.896178 24 6 0 1.333727 6.743528 9.357614 25 6 0 0.942743 7.293574 10.668710 26 6 0 0.245862 6.522785 11.606093 27 6 0 -0.114269 7.052593 12.832119 28 6 0 0.220593 8.374458 13.142594 29 6 0 0.916460 9.154758 12.215328 30 6 0 1.271459 8.614177 10.991416 31 6 0 -0.150114 8.927944 14.412097 32 1 0 4.411215 5.520677 0.476223 33 1 0 5.924923 8.892608 2.399280 34 1 0 0.837921 6.466453 4.696078 35 1 0 -0.579335 10.398039 4.428165 36 1 0 3.647409 8.419904 6.691293 37 1 0 0.581932 4.666774 9.388044 38 1 0 -0.021565 5.496727 11.382532 39 1 0 -0.653923 6.447379 13.551095 40 1 0 1.175818 10.179175 12.456232 41 1 0 1.810423 9.212224 10.267746 42 1 0 5.279353 8.256082 4.811017 43 1 0 5.595640 6.521850 5.015405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246649 0.000000 3 F 5.951417 5.292615 0.000000 4 O 2.845908 4.923243 4.201612 0.000000 5 H 3.744585 5.125944 4.313430 0.981540 0.000000 6 N 7.596874 7.039966 4.062195 4.797282 4.075830 7 N 5.585473 6.053551 4.041059 2.739918 1.910490 8 N 5.634134 6.203278 2.977512 2.938955 2.485967 9 N 2.562880 5.662674 5.324180 4.204218 5.168003 10 N 9.352100 11.780341 12.252549 11.749571 12.726803 11 C 6.837414 6.567907 4.513223 4.002403 3.132941 12 C 6.900944 6.793335 3.015174 4.232019 3.728559 13 C 4.671357 6.139570 2.757831 2.414667 2.476558 14 C 3.356304 4.910816 2.959187 1.379046 1.913798 15 C 3.720017 3.692053 2.415368 2.486032 2.958748 16 C 3.617953 2.337407 3.603052 2.806887 3.189773 17 C 4.739933 1.344683 3.989206 4.125055 4.395892 18 C 5.670171 2.401868 3.558764 5.043545 5.340687 19 C 5.856403 3.583568 2.339761 4.857472 5.125893 20 C 5.130287 4.058307 1.353586 3.791021 4.065661 21 C 2.869469 4.874102 3.237224 2.400651 3.214612 22 C 1.743788 5.046289 4.662183 2.909038 3.875533 23 C 1.714952 6.074931 7.057896 4.514586 5.441578 24 C 2.543167 6.206944 6.648842 4.946413 5.920718 25 C 3.989188 7.223453 7.694787 6.401063 7.377732 26 C 4.705632 8.067648 9.028222 7.372826 8.335996 27 C 6.079493 9.153602 10.067864 8.703481 9.673113 28 C 6.767466 9.479723 9.956500 9.170766 10.148321 29 C 6.299384 8.779861 8.771175 8.418766 9.386797 30 C 4.984024 7.642102 7.562236 7.035091 8.002597 31 C 8.196990 10.736212 11.210962 10.596829 11.574251 32 H 7.352591 6.859427 5.487588 4.584223 3.633385 33 H 7.406413 7.252408 2.738050 4.923523 4.573577 34 H 3.017576 2.587212 4.482713 2.439744 2.839397 35 H 6.320909 2.660750 4.490155 6.026353 6.367981 36 H 3.733774 5.619692 3.027362 3.327139 4.060393 37 H 2.444654 6.690339 8.095189 5.282468 6.154376 38 H 4.431441 8.050226 9.367151 7.234414 8.165442 39 H 6.775357 9.894456 11.080558 9.497888 10.455002 40 H 7.123134 9.273820 8.911519 9.030926 9.981054 41 H 4.918590 7.251703 6.640997 6.581431 7.521554 42 H 5.267257 6.497878 2.223767 3.351855 3.512675 43 H 4.666131 6.966660 3.798403 2.601146 2.690295 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197529 6.630570 6.149545 0.000000 10 N 15.698475 14.237270 13.665073 7.611653 0.000000 11 C 1.353777 1.319037 2.091563 7.830743 15.431579 12 C 1.321331 2.197953 1.339557 7.200647 14.602465 13 C 3.608941 2.433208 1.453658 4.892442 12.324064 14 C 4.483135 2.890232 2.442484 3.774872 11.368311 15 C 4.964122 3.795411 3.314837 3.604007 10.971400 16 C 5.586572 4.288979 4.231390 4.024155 11.127935 17 C 6.166729 5.234451 5.155146 4.838955 11.391065 18 C 6.429914 5.897499 5.521048 5.127329 11.275378 19 C 5.686885 5.398704 4.754069 5.073540 11.463776 20 C 4.801847 4.315337 3.553531 4.521893 11.462492 21 C 5.792671 4.353035 3.768610 2.409316 9.945622 22 C 7.090486 5.402148 5.044618 1.299112 8.870250 23 C 9.187239 7.247504 7.169143 2.303219 7.766136 24 C 9.309891 7.570364 7.251771 1.377656 6.860268 25 C 10.640896 8.983576 8.579210 2.458635 5.385824 26 C 11.817117 10.045025 9.752165 3.743095 4.826385 27 C 13.052009 11.345057 10.983966 4.878479 3.505834 28 C 13.232557 11.694436 11.182882 5.072188 2.591203 29 C 12.202179 10.805734 10.184539 4.219984 3.506253 30 C 10.875090 9.433762 8.845814 2.835834 4.827424 31 C 14.591540 13.099003 12.550796 6.472164 1.157533 32 H 2.150547 2.099980 3.132933 8.588953 16.195920 33 H 2.149227 3.226972 2.128932 7.345497 14.520642 34 H 5.902494 4.280684 4.497700 4.100796 11.202056 35 H 7.461611 6.978912 6.604402 5.587527 11.057231 36 H 6.046039 4.896150 4.044031 2.566946 9.704878 37 H 10.040512 8.017503 8.055499 3.346295 7.734353 38 H 11.857108 9.960842 9.809845 4.102908 5.626900 39 H 13.959932 12.182702 11.890832 5.843226 3.488356 40 H 12.521303 11.278873 10.552378 4.848579 3.489116 41 H 10.100295 8.806497 8.111265 2.457487 5.644063 42 H 3.934503 3.309135 2.068756 4.954355 12.123669 43 H 4.151338 2.778095 2.083251 5.079772 12.381146 11 12 13 14 15 11 C 0.000000 12 C 2.092912 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070786 3.611944 1.516220 0.000000 15 C 4.719873 4.143936 2.696116 1.568246 0.000000 16 C 5.115293 5.056910 3.898077 2.589622 1.478262 17 C 5.832413 5.738402 4.983886 3.819809 2.449377 18 C 6.394666 5.870146 5.300773 4.368357 2.816528 19 C 5.872668 4.960479 4.503151 3.885028 2.437971 20 C 4.941500 3.921292 3.176173 2.672573 1.468644 21 C 5.499961 4.799830 2.594249 1.467275 1.580477 22 C 6.622862 6.176829 3.871145 2.617058 2.687351 23 C 8.502971 8.397667 6.064557 4.789329 4.902374 24 C 8.808652 8.382632 6.024772 4.833239 4.740577 25 C 10.211014 9.655029 7.301640 6.185091 5.972371 26 C 11.292111 10.882322 8.499745 7.339222 7.180902 27 C 12.584743 12.072604 9.697704 8.585133 8.354452 28 C 12.902693 12.175448 9.859637 8.844159 8.507180 29 C 11.977333 11.100017 8.855418 7.920869 7.522377 30 C 10.613426 9.796969 7.528705 6.552877 6.197306 31 C 14.299124 13.510742 11.216113 10.236590 9.862533 32 H 1.080591 3.137239 4.464567 4.891979 5.499642 33 H 3.151003 1.079890 2.879901 4.054646 4.431440 34 H 5.195330 5.483985 4.174866 2.766705 2.218418 35 H 7.450202 6.917081 6.345492 5.378438 3.813961 36 H 5.972803 4.902198 2.750796 2.174797 2.208851 37 H 9.268315 9.315196 7.001925 5.728464 5.882153 38 H 11.217550 11.003644 8.618993 7.404107 7.349487 39 H 13.432456 13.013867 10.621770 9.482103 9.286593 40 H 12.407597 11.373408 9.224023 8.393333 7.924063 41 H 9.942214 8.981082 6.797723 5.919247 5.502542 42 H 4.148755 2.668322 1.085123 2.174828 2.908154 43 H 3.893003 3.180734 1.092702 2.117012 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446016 0.000000 19 C 2.773037 2.378784 1.349152 0.000000 20 C 2.436775 2.723819 2.345200 1.333580 0.000000 21 C 2.638953 3.743273 4.084236 3.662962 2.647667 22 C 3.118389 4.179798 4.712376 4.634726 3.879842 23 C 4.785093 5.671177 6.420944 6.698374 6.157606 24 C 4.861588 5.630368 6.081390 6.237322 5.774012 25 C 6.106642 6.701633 6.967190 7.141713 6.827711 26 C 7.154017 7.720922 8.096423 8.395828 8.117436 27 C 8.358969 8.824603 9.067610 9.361525 9.173720 28 C 8.657281 9.038132 9.059290 9.245382 9.129786 29 C 7.822036 8.191664 8.071438 8.128552 8.010843 30 C 6.520756 6.991480 6.967744 7.001328 6.781939 31 C 10.016697 10.325836 10.263675 10.451564 10.405304 32 H 5.662535 6.310490 6.997952 6.627864 5.797486 33 H 5.513444 6.102397 5.985166 4.898299 3.913979 34 H 1.081342 2.108028 3.394834 3.854216 3.427214 35 H 3.307727 2.181641 1.088670 2.160247 3.324097 36 H 3.477777 4.397469 4.404475 3.726557 2.718501 37 H 5.621049 6.457000 7.293884 7.672459 7.171121 38 H 7.188923 7.816305 8.373268 8.753821 8.425400 39 H 9.205884 9.663624 9.977329 10.338660 10.160355 40 H 8.326271 8.617883 8.321049 8.282972 8.231624 41 H 5.995579 6.455820 6.289224 6.173106 5.937083 42 H 4.304846 5.236587 5.258580 4.252262 2.951994 43 H 4.680390 5.870075 6.284314 5.535757 4.206155 21 22 23 24 25 21 C 0.000000 22 C 1.477298 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447386 6.306961 5.211309 4.269083 2.794622 29 C 6.478622 5.512677 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822992 7.722883 6.621361 5.702741 4.228291 32 H 6.331144 7.342321 9.050969 9.478682 10.911473 33 H 5.010448 6.458306 8.786874 8.609068 9.785832 34 H 2.952027 3.072507 4.321414 4.696010 6.030543 35 H 4.931578 5.375955 6.850084 6.427653 7.134341 36 H 1.084756 2.125640 4.475359 3.908021 4.940009 37 H 4.931702 3.482988 1.079534 2.208853 2.944549 38 H 6.306989 4.852635 2.724023 2.737083 2.160577 39 H 8.228590 6.869463 5.064185 4.650133 3.401989 40 H 6.932169 6.144264 5.894665 4.629259 3.402389 41 H 4.458035 3.726245 4.039195 2.673956 2.143562 42 H 2.759912 4.148450 6.475078 6.207039 7.351542 43 H 3.058299 4.074052 6.035953 6.088335 7.362395 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409066 2.783339 2.406108 1.384274 0.000000 31 C 3.716887 2.452459 1.433670 2.452513 3.717578 32 H 11.925954 13.247451 13.643399 12.776011 11.401626 33 H 11.073988 12.194329 12.174838 11.023078 9.775329 34 H 6.935561 8.212514 8.681314 7.985754 6.665729 35 H 8.198853 9.057303 8.981984 8.026397 7.048677 36 H 6.270952 7.330042 7.305095 6.205889 4.916700 37 H 2.911608 4.247174 5.289058 5.314833 4.316044 38 H 1.083647 2.128525 3.381981 3.867122 3.397555 39 H 2.144372 1.083714 2.155292 3.402981 3.867049 40 H 3.867395 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865806 3.390304 2.143723 1.082515 42 H 8.632115 9.740515 9.747833 8.640965 7.374874 43 H 8.488656 9.694626 9.918391 8.981415 7.667403 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461616 4.166459 0.000000 34 H 10.071553 5.609822 6.085976 0.000000 35 H 10.100708 8.019482 6.977684 4.187811 0.000000 36 H 8.619171 6.900435 4.881793 3.961069 5.186533 37 H 6.628316 9.737203 9.759512 5.031791 7.667877 38 H 4.579088 11.772752 11.295643 6.810855 8.526264 39 H 2.673640 14.052284 13.176621 8.979827 9.941887 40 H 2.673776 13.254811 11.196051 8.609208 8.220603 41 H 4.593491 10.782651 8.885046 6.287170 6.420109 42 H 11.050396 5.198705 2.576510 4.789811 6.249701 43 H 11.273899 4.796810 3.545847 4.768745 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545774 0.000000 38 H 6.634309 2.242992 0.000000 39 H 8.333618 4.693494 2.450772 0.000000 40 H 6.514470 6.336643 4.950947 4.298019 0.000000 41 H 4.097964 4.790009 4.289971 4.949520 2.475315 42 H 2.495098 7.476502 8.882487 10.717469 8.887441 43 H 3.194810 6.906414 8.552437 10.579253 9.395571 41 42 43 41 H 0.000000 42 H 6.536328 0.000000 43 H 7.010925 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202507 0.0637669 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4392698713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000530 -0.000410 0.000266 Rot= 1.000000 0.000008 -0.000004 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1745 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2573 1357. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001020 0.000000204 -0.000000458 2 9 0.000000410 0.000001741 -0.000000541 3 9 0.000001175 0.000000034 0.000000715 4 8 -0.000000745 0.000000095 -0.000000159 5 1 -0.000000206 -0.000000114 -0.000000192 6 7 0.000000822 -0.000000250 0.000000232 7 7 0.000000400 -0.000000084 -0.000000323 8 7 0.000000562 0.000000043 0.000000493 9 7 -0.000000283 -0.000000452 -0.000000219 10 7 -0.000000220 -0.000001500 -0.000001706 11 6 -0.000000009 -0.000000386 0.000000163 12 6 0.000001013 -0.000000501 0.000001198 13 6 -0.000000078 -0.000000566 0.000000603 14 6 -0.000000371 -0.000000014 -0.000000015 15 6 0.000000698 0.000000344 -0.000000519 16 6 0.000000233 0.000000919 -0.000000071 17 6 0.000000976 0.000001823 -0.000000092 18 6 0.000001326 0.000000647 0.000000193 19 6 0.000001461 0.000001062 0.000000301 20 6 0.000001085 0.000000392 0.000000450 21 6 0.000000565 -0.000000739 0.000001120 22 6 -0.000000324 0.000000185 -0.000000395 23 6 -0.000000956 0.000000113 -0.000000524 24 6 -0.000000972 -0.000000071 -0.000000270 25 6 -0.000000719 -0.000000157 -0.000000163 26 6 -0.000001140 -0.000000011 -0.000000670 27 6 -0.000001026 0.000000005 -0.000000549 28 6 -0.000000805 -0.000000827 -0.000000151 29 6 -0.000000275 -0.000000510 0.000000138 30 6 -0.000000240 -0.000000734 -0.000000002 31 6 -0.000001068 0.000000693 0.000001626 32 1 0.000000262 0.000000432 -0.000000193 33 1 0.000001200 -0.000000551 0.000000788 34 1 -0.000000062 0.000000864 -0.000000504 35 1 0.000001593 0.000001751 0.000000130 36 1 0.000000413 -0.000000485 0.000000257 37 1 -0.000001557 0.000000019 -0.000000774 38 1 -0.000001572 -0.000000111 -0.000000773 39 1 -0.000001524 -0.000000211 -0.000000646 40 1 0.000000129 -0.000000654 0.000000331 41 1 0.000000113 -0.000000421 0.000000222 42 1 0.000000680 -0.000000900 0.000000649 43 1 0.000000056 -0.000001117 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001905 RMS 0.000000171 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 DE= -5.10D-10 DEPred=-7.23D-10 R= 7.05D-01 Trust test= 7.05D-01 RLast= 1.71D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00048 0.00186 0.00270 0.00409 0.01051 Eigenvalues --- 0.01175 0.01484 0.01529 0.01578 0.01804 Eigenvalues --- 0.01854 0.01896 0.01924 0.02049 0.02096 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02212 Eigenvalues --- 0.02229 0.02235 0.02240 0.02267 0.02386 Eigenvalues --- 0.02421 0.02470 0.02530 0.02570 0.02604 Eigenvalues --- 0.02860 0.03532 0.04303 0.04824 0.05367 Eigenvalues --- 0.05689 0.05753 0.05931 0.06519 0.07243 Eigenvalues --- 0.08377 0.08679 0.09261 0.10063 0.12350 Eigenvalues --- 0.12979 0.14999 0.15791 0.15872 0.15974 Eigenvalues --- 0.16000 0.16003 0.16009 0.16012 0.16132 Eigenvalues --- 0.16514 0.17851 0.19307 0.20304 0.21176 Eigenvalues --- 0.22003 0.22344 0.22860 0.22944 0.23900 Eigenvalues --- 0.23967 0.24178 0.24312 0.24417 0.24990 Eigenvalues --- 0.25058 0.25787 0.25949 0.26303 0.27944 Eigenvalues --- 0.29133 0.30026 0.30548 0.31777 0.32488 Eigenvalues --- 0.33207 0.33664 0.34393 0.35000 0.35075 Eigenvalues --- 0.35270 0.35325 0.35374 0.35413 0.35476 Eigenvalues --- 0.35481 0.35606 0.35740 0.35828 0.35881 Eigenvalues --- 0.35982 0.36309 0.36646 0.40437 0.42194 Eigenvalues --- 0.42757 0.43801 0.44158 0.46044 0.46290 Eigenvalues --- 0.46928 0.47871 0.48226 0.49124 0.49977 Eigenvalues --- 0.50513 0.50861 0.51746 0.52337 0.53456 Eigenvalues --- 0.54613 0.56413 0.56638 0.58729 0.61017 Eigenvalues --- 0.64987 0.68049 1.37453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.57774769D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86139 0.13861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49695 0.00000 0.00000 0.00000 0.00000 2.49695 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 0.00000 -0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86979 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 -0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 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2.08867 0.00000 0.00000 -0.00000 0.00000 2.08867 A60 2.07435 0.00000 -0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 0.00000 -0.00000 0.00000 0.00000 2.10159 A63 2.07287 0.00000 -0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 -0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 -0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A76 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 0.00000 -0.00000 0.00000 0.00000 3.14183 D1 0.00917 -0.00000 -0.00000 -0.00000 -0.00000 0.00916 D2 3.12510 -0.00000 -0.00000 -0.00001 -0.00001 3.12509 D3 -0.00779 0.00000 -0.00000 0.00000 0.00000 -0.00778 D4 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14014 D5 -0.81329 0.00000 -0.00000 0.00002 0.00002 -0.81327 D6 1.73320 0.00000 0.00000 0.00002 0.00002 1.73322 D7 2.95417 0.00000 0.00000 0.00002 0.00002 2.95419 D8 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 -0.00000 -0.00000 0.00000 0.00000 0.00767 D11 -3.13197 0.00000 0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D13 3.12647 -0.00000 0.00000 -0.00001 -0.00001 3.12646 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D17 3.13469 -0.00000 -0.00000 -0.00000 -0.00000 3.13469 D18 -3.12949 0.00000 -0.00000 0.00001 0.00001 -3.12949 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-2.52227 -0.00000 0.00001 -0.00002 -0.00001 -2.52228 D56 0.48998 -0.00000 0.00001 -0.00001 -0.00000 0.48997 D57 1.18966 0.00000 0.00001 -0.00002 -0.00001 1.18965 D58 -2.08128 0.00000 0.00001 -0.00001 -0.00000 -2.08128 D59 -0.21534 0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 -0.00000 -0.00000 2.31324 D62 -0.03841 -0.00000 -0.00000 0.00000 -0.00000 -0.03841 D63 3.13303 -0.00000 0.00000 -0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00001 -0.00001 0.46768 D69 0.48373 0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 0.00000 0.00000 -0.00001 -0.00001 -2.48230 D71 -0.25661 -0.00000 -0.00000 0.00000 -0.00000 -0.25661 D72 2.69707 0.00000 -0.00000 0.00001 0.00001 2.69707 D73 2.76796 0.00000 -0.00001 0.00001 0.00001 2.76797 D74 -0.23982 0.00000 -0.00000 0.00001 0.00000 -0.23982 D75 -0.09045 0.00000 0.00001 0.00003 0.00004 -0.09041 D76 3.02399 0.00000 0.00001 0.00002 0.00003 3.02402 D77 1.24872 0.00000 0.00001 0.00003 0.00004 1.24875 D78 -1.92003 0.00000 0.00001 0.00002 0.00003 -1.92000 D79 -2.68713 0.00000 0.00001 0.00002 0.00003 -2.68710 D80 0.42731 0.00000 0.00001 0.00002 0.00003 0.42733 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13557 D83 3.13985 -0.00000 0.00001 -0.00000 0.00001 3.13986 D84 -0.00100 0.00000 0.00001 0.00000 0.00001 -0.00100 D85 3.14015 0.00000 0.00011 0.00000 0.00011 3.14026 D86 -0.00146 0.00000 0.00011 0.00000 0.00011 -0.00134 D87 -0.00221 0.00000 0.00012 -0.00000 0.00012 -0.00209 D88 3.13937 0.00000 0.00012 -0.00000 0.00012 3.13949 D89 -3.14155 -0.00000 0.00001 -0.00000 0.00001 -3.14155 D90 0.00014 0.00000 0.00001 0.00000 0.00001 0.00015 D91 0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00006 D92 -3.14144 0.00000 0.00001 0.00000 0.00001 -3.14143 D93 -3.14140 -0.00000 -0.00001 -0.00000 -0.00001 -3.14141 D94 0.00011 0.00000 -0.00001 0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00001 0.00017 D96 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14130 -0.00000 -0.00001 -0.00000 -0.00001 3.14129 D100 -0.00020 -0.00000 -0.00001 -0.00000 -0.00001 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00001 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-3.809972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734397 5.275636 7.319844 2 9 0 -1.123708 7.877728 3.771883 3 9 0 3.834744 9.718650 3.963121 4 8 0 3.139285 5.677176 4.877667 5 1 0 3.376059 5.429669 3.957830 6 7 0 5.317200 7.407699 0.969238 7 7 0 4.494016 6.002653 2.518444 8 7 0 4.996596 7.113341 3.109823 9 7 0 2.017291 7.547421 8.471936 10 7 0 -0.449305 9.374753 15.437138 11 6 0 4.706614 6.229377 1.236548 12 6 0 5.477602 7.936981 2.169259 13 6 0 4.934298 7.259666 4.554755 14 6 0 3.530816 6.986912 5.059498 15 6 0 2.381023 8.044353 4.920945 16 6 0 1.044943 7.519977 4.567143 17 6 0 0.091343 8.347349 4.105469 18 6 0 0.283900 9.777815 4.192926 19 6 0 1.559326 10.217575 4.182277 20 6 0 2.589772 9.395655 4.384921 21 6 0 3.040261 7.614719 6.291613 22 6 0 2.291219 6.927553 7.363595 23 6 0 1.091159 5.481722 8.896179 24 6 0 1.333736 6.743515 9.357613 25 6 0 0.942742 7.293565 10.668704 26 6 0 0.245979 6.522735 11.606140 27 6 0 -0.114170 7.052550 12.832158 28 6 0 0.220558 8.374463 13.142572 29 6 0 0.916310 9.154804 12.215254 30 6 0 1.271328 8.614215 10.991350 31 6 0 -0.150168 8.927958 14.412066 32 1 0 4.411175 5.520669 0.476203 33 1 0 5.924907 8.892583 2.399270 34 1 0 0.837908 6.466501 4.696093 35 1 0 -0.579266 10.398121 4.428228 36 1 0 3.647455 8.419865 6.691302 37 1 0 0.581942 4.666760 9.388043 38 1 0 -0.021335 5.496636 11.382630 39 1 0 -0.653731 6.447303 13.551176 40 1 0 1.175565 10.179257 12.456111 41 1 0 1.810204 9.212294 10.267642 42 1 0 5.279377 8.256031 4.811012 43 1 0 5.595631 6.521791 5.015382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246683 0.000000 3 F 5.951421 5.292619 0.000000 4 O 2.845904 4.923241 4.201614 0.000000 5 H 3.744585 5.125961 4.313441 0.981540 0.000000 6 N 7.596865 7.039960 4.062204 4.797274 4.075821 7 N 5.585472 6.053581 4.041085 2.739921 1.910490 8 N 5.634126 6.203284 2.977525 2.938953 2.485962 9 N 2.562880 5.662639 5.324169 4.204219 5.168005 10 N 9.352101 11.780242 12.252526 11.749574 12.726807 11 C 6.837411 6.567925 4.513245 4.002398 3.132936 12 C 6.900932 6.793321 3.015173 4.232011 3.728550 13 C 4.671344 6.139571 2.757834 2.414668 2.476554 14 C 3.356300 4.910815 2.959190 1.379046 1.913799 15 C 3.720032 3.692052 2.415367 2.486033 2.958760 16 C 3.617979 2.337407 3.603054 2.806886 3.189789 17 C 4.739964 1.344683 3.989208 4.125053 4.395909 18 C 5.670200 2.401867 3.558764 5.043543 5.340701 19 C 5.856427 3.583571 2.339761 4.857475 5.125909 20 C 5.130301 4.058306 1.353586 3.791022 4.065673 21 C 2.869468 4.874100 3.237221 2.400651 3.214615 22 C 1.743788 5.046282 4.662179 2.909038 3.875535 23 C 1.714952 6.074940 7.057895 4.514584 5.441578 24 C 2.543168 6.206920 6.648835 4.946413 5.920720 25 C 3.989188 7.223407 7.694774 6.401064 7.377734 26 C 4.705632 8.067691 9.028224 7.372824 8.335996 27 C 6.079493 9.153616 10.067861 8.703480 9.673114 28 C 6.767467 9.479642 9.956480 9.170768 10.148324 29 C 6.299385 8.779700 8.771139 8.418771 9.386801 30 C 4.984024 7.641945 7.562201 7.035096 8.002601 31 C 8.196991 10.736120 11.210940 10.596832 11.574254 32 H 7.352591 6.859458 5.487615 4.584221 3.633383 33 H 7.406398 7.252377 2.738028 4.923513 4.573567 34 H 3.017602 2.587212 4.482716 2.439741 2.839413 35 H 6.320944 2.660749 4.490154 6.026353 6.367997 36 H 3.733769 5.619690 3.027356 3.327139 4.060394 37 H 2.444654 6.690353 8.095189 5.282465 6.154375 38 H 4.431441 8.050361 9.367169 7.234409 8.165441 39 H 6.775357 9.894522 11.080564 9.497885 10.455002 40 H 7.123134 9.273593 8.911468 9.030933 9.981059 41 H 4.918591 7.251468 6.640944 6.581439 7.521561 42 H 5.267245 6.497877 2.223766 3.351855 3.512672 43 H 4.666109 6.966662 3.798405 2.601149 2.690287 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630577 6.149548 0.000000 10 N 15.698471 14.237280 13.665084 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830743 15.431580 12 C 1.321332 2.197953 1.339556 7.200642 14.602467 13 C 3.608941 2.433207 1.453658 4.892447 12.324084 14 C 4.483130 2.890239 2.442484 3.774872 11.368314 15 C 4.964116 3.795431 3.314841 3.603995 10.971374 16 C 5.586565 4.289004 4.231394 4.024130 11.127882 17 C 6.166722 5.234480 5.155152 4.838925 11.390987 18 C 6.429908 5.897526 5.521053 5.127302 11.275298 19 C 5.686883 5.398733 4.754077 5.073523 11.463719 20 C 4.801846 4.315362 3.553538 4.521879 11.462457 21 C 5.792666 4.353042 3.768609 2.409316 9.945623 22 C 7.090480 5.402153 5.044617 1.299112 8.870251 23 C 9.187231 7.247504 7.169138 2.303219 7.766136 24 C 9.309884 7.570369 7.251771 1.377656 6.860268 25 C 10.640890 8.983582 8.579213 2.458635 5.385824 26 C 11.817111 10.045025 9.752157 3.743095 4.826384 27 C 13.052003 11.345059 10.983962 4.878480 3.505833 28 C 13.232553 11.694445 11.182890 5.072188 2.591202 29 C 12.202175 10.805747 10.184556 4.219985 3.506254 30 C 10.875085 9.433775 8.845830 2.835835 4.827424 31 C 14.591536 13.099012 12.550806 6.472164 1.157532 32 H 2.150547 2.099980 3.132934 8.588955 16.195920 33 H 2.149227 3.226972 2.128932 7.345488 14.520643 34 H 5.902487 4.280705 4.497703 4.100771 11.202004 35 H 7.461604 6.978940 6.604408 5.587502 11.057137 36 H 6.046035 4.896155 4.044030 2.566953 9.704890 37 H 10.040503 8.017502 8.055494 3.346295 7.734353 38 H 11.857101 9.960836 9.809827 4.102909 5.626898 39 H 13.959926 12.182700 11.890822 5.843226 3.488354 40 H 12.521299 11.278891 10.552404 4.848579 3.489119 41 H 10.100292 8.806516 8.111293 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954361 12.123691 43 H 4.151341 2.778086 2.083250 5.079783 12.381181 11 12 13 14 15 11 C 0.000000 12 C 2.092912 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070787 3.611937 1.516220 0.000000 15 C 4.719883 4.143924 2.696116 1.568248 0.000000 16 C 5.115306 5.056898 3.898077 2.589621 1.478261 17 C 5.832430 5.738388 4.983887 3.819808 2.449376 18 C 6.394683 5.870131 5.300773 4.368357 2.816527 19 C 5.872688 4.960467 4.503155 3.885032 2.437973 20 C 4.941517 3.921282 3.176176 2.672575 1.468644 21 C 5.499963 4.799822 2.594247 1.467274 1.580478 22 C 6.622862 6.176821 3.871144 2.617057 2.687350 23 C 8.502968 8.397657 6.064550 4.789326 4.902379 24 C 8.808651 8.382626 6.024774 4.833238 4.740571 25 C 10.211013 9.655025 7.301646 6.185091 5.972359 26 C 11.292110 10.882311 8.499731 7.339219 7.180917 27 C 12.584743 12.072595 9.697697 8.585131 8.354457 28 C 12.902694 12.175447 9.859651 8.844161 8.507158 29 C 11.977333 11.100023 8.855452 7.920874 7.522329 30 C 10.613426 9.796973 7.528739 6.552882 6.197256 31 C 14.299124 13.510743 11.216131 10.236593 9.862509 32 H 1.080591 3.137239 4.464567 4.891983 5.499657 33 H 3.151004 1.079890 2.879903 4.054635 4.431416 34 H 5.195341 5.483973 4.174865 2.766703 2.218418 35 H 7.450219 6.917065 6.345494 5.378440 3.813961 36 H 5.972805 4.902192 2.750793 2.174797 2.208851 37 H 9.268310 9.315186 7.001917 5.728461 5.882159 38 H 11.217549 11.003627 8.618959 7.404100 7.349528 39 H 13.432455 13.013855 10.621751 9.482099 9.286613 40 H 12.407597 11.373419 9.224073 8.393340 7.923994 41 H 9.942215 8.981093 6.797779 5.919256 5.502462 42 H 4.148756 2.668323 1.085122 2.174828 2.908152 43 H 3.892999 3.180741 1.092702 2.117013 3.558204 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723818 2.345197 1.333580 0.000000 21 C 2.638952 3.743273 4.084237 3.662967 2.647668 22 C 3.118383 4.179792 4.712373 4.634728 3.879840 23 C 4.785099 5.671187 6.420956 6.698385 6.157610 24 C 4.861573 5.630350 6.081375 6.237314 5.774005 25 C 6.106615 6.701597 6.967156 7.141691 6.827694 26 C 7.154041 7.720958 8.096463 8.395860 8.117452 27 C 8.358977 8.824616 9.067627 9.361540 9.173726 28 C 8.657236 9.038068 9.059226 9.245337 9.129757 29 C 7.821944 8.191531 8.071297 8.128449 8.010780 30 C 6.520662 6.991348 6.967607 7.001228 6.781876 31 C 10.016646 10.325763 10.263601 10.451511 10.405270 32 H 5.662557 6.310518 6.997980 6.627892 5.797509 33 H 5.513418 6.102365 5.985131 4.898266 3.913952 34 H 1.081342 2.108028 3.394834 3.854220 3.427214 35 H 3.307728 2.181640 1.088670 2.160246 3.324096 36 H 3.477775 4.397468 4.404476 3.726560 2.718502 37 H 5.621057 6.457013 7.293898 7.672473 7.171127 38 H 7.189000 7.816415 8.373381 8.753905 8.425447 39 H 9.205920 9.663679 9.977389 10.338706 10.160379 40 H 8.326142 8.617695 8.320844 8.282818 8.231532 41 H 5.995435 6.455617 6.289005 6.172941 5.936981 42 H 4.304844 5.236586 5.258578 4.252263 2.951995 43 H 4.680391 5.870076 6.284314 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727163 3.023561 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211310 4.269084 2.794623 29 C 6.478623 5.512677 4.953621 3.762269 2.420067 30 C 5.120121 4.128633 3.772892 2.484453 1.398636 31 C 8.822992 7.722884 6.621363 5.702742 4.228292 32 H 6.331149 7.342323 9.050968 9.478683 10.911474 33 H 5.010435 6.458294 8.786861 8.609058 9.785825 34 H 2.952024 3.072499 4.321418 4.695993 6.030515 35 H 4.931582 5.375956 6.850101 6.427640 7.134305 36 H 1.084756 2.125641 4.475357 3.908025 4.940015 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306989 4.852636 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064186 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402389 41 H 4.458036 3.726245 4.039196 2.673956 2.143562 42 H 2.759910 4.148449 6.475072 6.207042 7.351550 43 H 3.058296 4.074051 6.035942 6.088339 7.362408 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452459 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643399 12.776006 11.401622 33 H 11.073972 12.194316 12.174834 11.023083 9.775333 34 H 6.935581 8.212519 8.681270 7.985669 6.665642 35 H 8.198906 9.057329 8.981910 8.026230 7.048517 36 H 6.270947 7.330040 7.305106 6.205911 4.916723 37 H 2.911609 4.247175 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632101 9.740508 9.747850 8.641004 7.374912 43 H 8.488631 9.694613 9.918418 8.981479 7.667465 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461615 4.166459 0.000000 34 H 10.071504 5.609840 6.085953 0.000000 35 H 10.100621 8.019510 6.977648 4.187811 0.000000 36 H 8.619182 6.900439 4.881782 3.961066 5.186537 37 H 6.628318 9.737201 9.759499 5.031797 7.667898 38 H 4.579088 11.772760 11.295620 6.810926 8.526403 39 H 2.673641 14.052289 13.176603 8.979858 9.941966 40 H 2.673776 13.254804 11.196064 8.609091 8.220356 41 H 4.593491 10.782644 8.885059 6.287042 6.419852 42 H 11.050416 5.198707 2.576511 4.789809 6.249701 43 H 11.273931 4.796804 3.545860 4.768745 7.314371 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634294 2.242992 0.000000 39 H 8.333611 4.693495 2.450771 0.000000 40 H 6.514501 6.336644 4.950947 4.298019 0.000000 41 H 4.098005 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476495 8.882454 10.717450 8.887497 43 H 3.194806 6.906402 8.552374 10.579217 9.395663 41 42 43 41 H 0.000000 42 H 6.536391 0.000000 43 H 7.011027 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202514 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4397709149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000075 0.000066 -0.000042 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3036 2892. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000991 0.000000083 -0.000000502 2 9 0.000000489 0.000001845 -0.000000532 3 9 0.000001272 -0.000000159 0.000000672 4 8 -0.000000659 -0.000000102 -0.000000103 5 1 -0.000000300 0.000000068 -0.000000239 6 7 0.000000860 -0.000000188 0.000000284 7 7 0.000000159 -0.000000023 0.000000012 8 7 0.000000411 -0.000000242 0.000000192 9 7 -0.000000493 -0.000000253 -0.000000013 10 7 -0.000000614 -0.000000724 -0.000000387 11 6 0.000000289 -0.000000071 0.000000183 12 6 0.000000946 -0.000000434 0.000001069 13 6 0.000000219 -0.000000741 0.000000437 14 6 -0.000000063 0.000000387 -0.000000041 15 6 0.000000662 -0.000000074 -0.000000374 16 6 0.000000283 0.000000823 -0.000000096 17 6 0.000000843 0.000001612 -0.000000097 18 6 0.000001195 0.000001155 0.000000028 19 6 0.000001349 0.000000598 0.000000392 20 6 0.000001403 0.000000656 0.000000548 21 6 0.000000221 -0.000000472 0.000000776 22 6 -0.000000269 -0.000000009 -0.000000202 23 6 -0.000001184 0.000000105 -0.000000472 24 6 -0.000000609 -0.000000194 -0.000000314 25 6 -0.000000746 -0.000000254 -0.000000248 26 6 -0.000001161 -0.000000120 -0.000000477 27 6 -0.000001139 -0.000000252 -0.000000586 28 6 -0.000000726 -0.000000486 -0.000000233 29 6 -0.000000194 -0.000000555 0.000000052 30 6 -0.000000265 -0.000000407 0.000000047 31 6 -0.000000691 -0.000000319 0.000000301 32 1 0.000000225 0.000000360 -0.000000109 33 1 0.000001217 -0.000000601 0.000000769 34 1 -0.000000046 0.000000939 -0.000000438 35 1 0.000001584 0.000001638 0.000000162 36 1 0.000000421 -0.000000540 0.000000228 37 1 -0.000001577 0.000000134 -0.000000829 38 1 -0.000001595 0.000000001 -0.000000779 39 1 -0.000001552 -0.000000174 -0.000000670 40 1 0.000000163 -0.000000651 0.000000342 41 1 0.000000128 -0.000000487 0.000000290 42 1 0.000000651 -0.000000879 0.000000640 43 1 -0.000000116 -0.000000994 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000668 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 0.000000063 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 30 DE= -5.78D-11 DEPred=-3.81D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.58D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00187 0.00279 0.00404 0.01026 Eigenvalues --- 0.01210 0.01491 0.01519 0.01554 0.01804 Eigenvalues --- 0.01851 0.01898 0.01926 0.02044 0.02098 Eigenvalues --- 0.02119 0.02170 0.02177 0.02206 0.02213 Eigenvalues --- 0.02228 0.02235 0.02239 0.02252 0.02380 Eigenvalues --- 0.02422 0.02469 0.02532 0.02575 0.02601 Eigenvalues --- 0.02870 0.03521 0.04213 0.04895 0.05355 Eigenvalues --- 0.05675 0.05778 0.05948 0.06538 0.07281 Eigenvalues --- 0.08293 0.08608 0.09255 0.10087 0.12430 Eigenvalues --- 0.13015 0.15162 0.15786 0.15875 0.15980 Eigenvalues --- 0.15999 0.16003 0.16012 0.16016 0.16152 Eigenvalues --- 0.16465 0.17801 0.19311 0.20421 0.21194 Eigenvalues --- 0.22013 0.22344 0.22873 0.22931 0.23908 Eigenvalues --- 0.24033 0.24182 0.24362 0.24453 0.24983 Eigenvalues --- 0.25065 0.25760 0.25944 0.26327 0.28457 Eigenvalues --- 0.29172 0.30013 0.30714 0.31878 0.32452 Eigenvalues --- 0.33205 0.33753 0.34402 0.35003 0.35068 Eigenvalues --- 0.35263 0.35331 0.35376 0.35416 0.35476 Eigenvalues --- 0.35496 0.35615 0.35745 0.35831 0.35956 Eigenvalues --- 0.35989 0.36463 0.36628 0.40448 0.42219 Eigenvalues --- 0.42753 0.43660 0.44206 0.46041 0.46428 Eigenvalues --- 0.46924 0.47891 0.48264 0.49385 0.50063 Eigenvalues --- 0.50676 0.51284 0.51801 0.52481 0.53691 Eigenvalues --- 0.54949 0.56426 0.57130 0.58801 0.60948 Eigenvalues --- 0.65012 0.68276 1.35272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.37575134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24619 0.75381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49695 0.00000 -0.00000 0.00000 0.00000 2.49695 R9 2.56052 0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96356 -0.00000 -0.00000 -0.00000 -0.00000 2.96356 R22 2.77275 0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77534 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 0.00000 -0.00000 2.28026 A8 1.95484 0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 -0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 -0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 -0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 -0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 -0.00000 0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A26 2.03154 -0.00000 0.00000 -0.00000 0.00000 2.03154 A27 2.15130 -0.00000 -0.00000 0.00000 0.00000 2.15130 A28 1.94711 0.00000 -0.00000 -0.00000 -0.00000 1.94711 A29 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A30 2.10291 0.00000 -0.00000 0.00000 -0.00000 2.10291 A31 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A32 2.08299 -0.00000 -0.00000 -0.00000 -0.00000 2.08299 A33 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A34 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07238 0.00000 -0.00000 0.00000 0.00000 2.07238 A36 2.08705 -0.00000 -0.00000 -0.00000 -0.00000 2.08705 A37 2.03516 -0.00000 -0.00000 0.00000 -0.00000 2.03516 A38 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 A39 2.17186 -0.00000 0.00000 -0.00000 0.00000 2.17186 A40 2.12748 0.00000 0.00000 -0.00000 0.00000 2.12748 A41 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A42 2.11328 0.00000 0.00000 -0.00000 0.00000 2.11329 A43 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A44 2.18932 0.00000 0.00000 -0.00000 0.00000 2.18932 A45 2.02623 -0.00000 -0.00000 0.00000 0.00000 2.02623 A46 2.14631 -0.00000 0.00000 -0.00000 0.00000 2.14631 A47 1.92971 0.00000 0.00000 -0.00000 0.00000 1.92971 A48 1.94088 0.00000 -0.00000 0.00000 -0.00000 1.94088 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19487 -0.00000 0.00000 -0.00000 0.00000 2.19487 A51 2.09907 0.00000 -0.00000 0.00000 -0.00000 2.09907 A52 1.93380 -0.00000 -0.00000 0.00000 0.00000 1.93380 A53 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 0.00000 -0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 0.00000 0.00000 -0.00000 0.00000 1.99346 A56 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 -0.00000 -0.00000 0.00000 0.00000 2.21199 A58 2.12016 -0.00000 -0.00000 0.00000 0.00000 2.12016 A59 2.08867 0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 -0.00000 0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10159 0.00000 -0.00000 0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 -0.00000 0.00000 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 0.00000 2.09874 A66 2.09417 0.00000 -0.00000 0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 -0.00000 0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 -0.00000 2.09014 A71 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A73 2.10884 -0.00000 -0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 -0.00000 0.00000 -0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 A77 3.14183 -0.00000 -0.00000 0.00000 -0.00000 3.14183 D1 0.00916 0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12509 0.00000 0.00001 -0.00001 0.00000 3.12509 D3 -0.00778 -0.00000 -0.00000 0.00000 0.00000 -0.00778 D4 3.14014 -0.00000 0.00001 0.00000 0.00001 3.14015 D5 -0.81327 0.00000 -0.00002 0.00002 0.00000 -0.81327 D6 1.73322 0.00000 -0.00002 0.00002 0.00000 1.73322 D7 2.95419 0.00000 -0.00002 0.00002 0.00000 2.95419 D8 -0.00819 0.00000 0.00000 -0.00000 0.00000 -0.00819 D9 3.13400 0.00000 -0.00000 0.00000 -0.00000 3.13400 D10 0.00767 -0.00000 -0.00000 0.00000 -0.00000 0.00767 D11 -3.13197 0.00000 -0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 0.00000 3.12646 D14 0.00525 0.00000 -0.00000 0.00000 -0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D17 3.13469 -0.00000 0.00000 -0.00000 -0.00000 3.13469 D18 -3.12949 -0.00000 -0.00000 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0.00001 0.00001 3.04149 D55 -2.52228 -0.00000 0.00001 0.00000 0.00001 -2.52227 D56 0.48997 -0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18965 0.00000 0.00001 0.00001 0.00001 1.18966 D58 -2.08128 0.00000 0.00000 0.00001 0.00001 -2.08128 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03841 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 -0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 -0.00000 -0.00000 2.69707 D73 2.76797 -0.00000 -0.00001 0.00000 -0.00001 2.76796 D74 -0.23982 0.00000 -0.00000 0.00000 -0.00000 -0.23982 D75 -0.09041 0.00000 -0.00003 0.00002 -0.00001 -0.09041 D76 3.02402 0.00000 -0.00002 0.00002 -0.00000 3.02402 D77 1.24875 -0.00000 -0.00003 0.00002 -0.00001 1.24875 D78 -1.92000 -0.00000 -0.00002 0.00002 -0.00000 -1.92000 D79 -2.68710 -0.00000 -0.00003 0.00002 -0.00001 -2.68710 D80 0.42733 0.00000 -0.00002 0.00002 -0.00000 0.42733 D81 0.00529 0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13986 0.00000 -0.00001 -0.00000 -0.00001 3.13985 D84 -0.00100 -0.00000 -0.00001 0.00000 -0.00001 -0.00100 D85 3.14026 -0.00000 -0.00009 0.00000 -0.00009 3.14018 D86 -0.00134 -0.00000 -0.00009 0.00000 -0.00009 -0.00143 D87 -0.00209 -0.00000 -0.00009 -0.00000 -0.00009 -0.00218 D88 3.13949 -0.00000 -0.00009 -0.00000 -0.00009 3.13940 D89 -3.14155 0.00000 -0.00000 -0.00000 -0.00001 -3.14155 D90 0.00015 -0.00000 -0.00001 0.00000 -0.00001 0.00014 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00001 -0.00000 -0.00001 -3.14144 D93 -3.14141 0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00001 0.00000 0.00001 3.14129 D100 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.224663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734411 5.275638 7.319848 2 9 0 -1.123720 7.877678 3.771885 3 9 0 3.834710 9.718656 3.963097 4 8 0 3.139303 5.677180 4.877673 5 1 0 3.376082 5.429670 3.957839 6 7 0 5.317209 7.407704 0.969239 7 7 0 4.494035 6.002659 2.518451 8 7 0 4.996600 7.113356 3.109824 9 7 0 2.017288 7.547428 8.471934 10 7 0 -0.449284 9.374749 15.437147 11 6 0 4.706635 6.229377 1.236554 12 6 0 5.477601 7.936996 2.169256 13 6 0 4.934297 7.259690 4.554755 14 6 0 3.530818 6.986922 5.059498 15 6 0 2.381013 8.044347 4.920938 16 6 0 1.044938 7.519954 4.567140 17 6 0 0.091326 8.347313 4.105467 18 6 0 0.283867 9.777782 4.192923 19 6 0 1.559288 10.217556 4.182267 20 6 0 2.589745 9.395650 4.384908 21 6 0 3.040254 7.614729 6.291610 22 6 0 2.291220 6.927559 7.363595 23 6 0 1.091171 5.481723 8.896183 24 6 0 1.333739 6.743520 9.357613 25 6 0 0.942744 7.293570 10.668703 26 6 0 0.245897 6.522769 11.606102 27 6 0 -0.114246 7.052582 12.832123 28 6 0 0.220568 8.374464 13.142576 29 6 0 0.916400 9.154776 12.215294 30 6 0 1.271413 8.614189 10.991388 31 6 0 -0.150152 8.927956 14.412073 32 1 0 4.411206 5.520660 0.476213 33 1 0 5.924894 8.892604 2.399262 34 1 0 0.837917 6.466476 4.696089 35 1 0 -0.579304 10.398078 4.428231 36 1 0 3.647438 8.419884 6.691295 37 1 0 0.581967 4.666757 9.388053 38 1 0 -0.021491 5.496697 11.382559 39 1 0 -0.653872 6.447358 13.551111 40 1 0 1.175721 10.179206 12.456181 41 1 0 1.810350 9.212246 10.267707 42 1 0 5.279362 8.256062 4.811006 43 1 0 5.595639 6.521827 5.015388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246673 0.000000 3 F 5.951424 5.292616 0.000000 4 O 2.845906 4.923244 4.201615 0.000000 5 H 3.744586 5.125967 4.313440 0.981540 0.000000 6 N 7.596867 7.039976 4.062202 4.797275 4.075821 7 N 5.585472 6.053590 4.041082 2.739920 1.910490 8 N 5.634127 6.203291 2.977524 2.938953 2.485962 9 N 2.562880 5.662637 5.324177 4.204219 5.168005 10 N 9.352100 11.780256 12.252539 11.749573 12.726806 11 C 6.837412 6.567940 4.513242 4.002399 3.132936 12 C 6.900934 6.793333 3.015173 4.232012 3.728550 13 C 4.671347 6.139574 2.757837 2.414668 2.476554 14 C 3.356301 4.910816 2.959192 1.379046 1.913799 15 C 3.720029 3.692053 2.415368 2.486032 2.958760 16 C 3.617974 2.337407 3.603053 2.806887 3.189791 17 C 4.739954 1.344683 3.989207 4.125055 4.395914 18 C 5.670189 2.401868 3.558764 5.043544 5.340706 19 C 5.856419 3.583570 2.339761 4.857474 5.125911 20 C 5.130299 4.058307 1.353586 3.791022 4.065674 21 C 2.869469 4.874099 3.237227 2.400651 3.214615 22 C 1.743788 5.046278 4.662185 2.909038 3.875535 23 C 1.714952 6.074931 7.057899 4.514585 5.441579 24 C 2.543168 6.206914 6.648841 4.946414 5.920721 25 C 3.989188 7.223404 7.694782 6.401065 7.377735 26 C 4.705633 8.067626 9.028222 7.372827 8.335997 27 C 6.079493 9.153564 10.067861 8.703482 9.673115 28 C 6.767467 9.479650 9.956491 9.170768 10.148324 29 C 6.299385 8.779763 8.771160 8.418768 9.386801 30 C 4.984024 7.642011 7.562223 7.035094 8.002600 31 C 8.196991 10.736132 11.210952 10.596832 11.574254 32 H 7.352592 6.859475 5.487611 4.584221 3.633384 33 H 7.406400 7.252387 2.738030 4.923514 4.573567 34 H 3.017599 2.587212 4.482713 2.439741 2.839412 35 H 6.320928 2.660751 4.490154 6.026353 6.368001 36 H 3.733770 5.619688 3.027366 3.327139 4.060394 37 H 2.444654 6.690346 8.095194 5.282466 6.154376 38 H 4.431442 8.050239 9.367158 7.234413 8.165444 39 H 6.775357 9.894435 11.080559 9.497888 10.455004 40 H 7.123134 9.273698 8.911499 9.030929 9.981057 41 H 4.918590 7.251589 6.640978 6.581434 7.521558 42 H 5.267248 6.497877 2.223770 3.351855 3.512672 43 H 4.666113 6.966665 3.798408 2.601150 2.690288 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630577 6.149548 0.000000 10 N 15.698474 14.237279 13.665081 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200644 14.602466 13 C 3.608941 2.433207 1.453658 4.892446 12.324077 14 C 4.483132 2.890239 2.442484 3.774872 11.368313 15 C 4.964120 3.795431 3.314841 3.603997 10.971381 16 C 5.586573 4.289007 4.231397 4.024132 11.127894 17 C 6.166737 5.234488 5.155159 4.838923 11.390999 18 C 6.429926 5.897535 5.521061 5.127296 11.275306 19 C 5.686897 5.398739 4.754083 5.073518 11.463726 20 C 4.801853 4.315364 3.553541 4.521881 11.462466 21 C 5.792669 4.353042 3.768610 2.409316 9.945622 22 C 7.090482 5.402153 5.044618 1.299112 8.870251 23 C 9.187233 7.247505 7.169139 2.303219 7.766135 24 C 9.309887 7.570369 7.251772 1.377656 6.860268 25 C 10.640892 8.983582 8.579212 2.458635 5.385824 26 C 11.817113 10.045028 9.752164 3.743095 4.826384 27 C 13.052005 11.345062 10.983967 4.878479 3.505832 28 C 13.232555 11.694444 11.182888 5.072188 2.591202 29 C 12.202178 10.805743 10.184547 4.219984 3.506254 30 C 10.875088 9.433771 8.845822 2.835834 4.827424 31 C 14.591539 13.099011 12.550803 6.472164 1.157532 32 H 2.150547 2.099981 3.132934 8.588957 16.195923 33 H 2.149227 3.226972 2.128932 7.345490 14.520642 34 H 5.902489 4.280704 4.497703 4.100777 11.202020 35 H 7.461624 6.978950 6.604415 5.587489 11.057140 36 H 6.046038 4.896155 4.044031 2.566952 9.704886 37 H 10.040505 8.017502 8.055494 3.346295 7.734353 38 H 11.857103 9.960842 9.809840 4.102909 5.626898 39 H 13.959928 12.182705 11.890831 5.843226 3.488353 40 H 12.521302 11.278885 10.552390 4.848579 3.489119 41 H 10.100294 8.806508 8.111277 2.457487 5.644065 42 H 3.934504 3.309135 2.068756 4.954360 12.123684 43 H 4.151340 2.778087 2.083250 5.079780 12.381168 11 12 13 14 15 11 C 0.000000 12 C 2.092912 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070788 3.611939 1.516220 0.000000 15 C 4.719885 4.143927 2.696115 1.568246 0.000000 16 C 5.115312 5.056903 3.898078 2.589621 1.478262 17 C 5.832443 5.738399 4.983889 3.819809 2.449377 18 C 6.394699 5.870144 5.300775 4.368357 2.816527 19 C 5.872699 4.960478 4.503155 3.885030 2.437971 20 C 4.941522 3.921288 3.176176 2.672575 1.468644 21 C 5.499965 4.799824 2.594247 1.467275 1.580478 22 C 6.622863 6.176823 3.871143 2.617058 2.687350 23 C 8.502969 8.397659 6.064551 4.789327 4.902378 24 C 8.808653 8.382628 6.024774 4.833239 4.740572 25 C 10.211015 9.655026 7.301645 6.185091 5.972361 26 C 11.292111 10.882316 8.499743 7.339221 7.180901 27 C 12.584744 12.072600 9.697706 8.585133 8.354446 28 C 12.902695 12.175447 9.859647 8.844161 8.507164 29 C 11.977336 11.100019 8.855434 7.920871 7.522352 30 C 10.613428 9.796969 7.528720 6.552879 6.197281 31 C 14.299126 13.510743 11.216125 10.236592 9.862515 32 H 1.080591 3.137239 4.464567 4.891984 5.499660 33 H 3.151004 1.079890 2.879903 4.054637 4.431420 34 H 5.195342 5.483975 4.174865 2.766702 2.218418 35 H 7.450237 6.917080 6.345494 5.378437 3.813960 36 H 5.972807 4.902195 2.750793 2.174798 2.208852 37 H 9.268311 9.315187 7.001918 5.728462 5.882159 38 H 11.217549 11.003636 8.618984 7.404105 7.349496 39 H 13.432456 13.013862 10.621767 9.482102 9.286592 40 H 12.407600 11.373412 9.224045 8.393336 7.924030 41 H 9.942218 8.981085 6.797745 5.919250 5.502507 42 H 4.148756 2.668323 1.085122 2.174827 2.908150 43 H 3.892999 3.180739 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743271 4.084232 3.662963 2.647668 22 C 3.118383 4.179788 4.712366 4.634722 3.879840 23 C 4.785096 5.671178 6.420944 6.698377 6.157609 24 C 4.861573 5.630344 6.081365 6.237307 5.774005 25 C 6.106617 6.701594 6.967148 7.141686 6.827696 26 C 7.154008 7.720905 8.096405 8.395818 8.117432 27 C 8.358953 8.824574 9.067579 9.361505 9.173711 28 C 8.657245 9.038074 9.059227 9.245339 9.129763 29 C 7.821984 8.191583 8.071349 8.128489 8.010808 30 C 6.520706 6.991404 6.967662 7.001270 6.781906 31 C 10.016657 10.325773 10.263606 10.451516 10.405278 32 H 5.662563 6.310532 6.997996 6.627904 5.797514 33 H 5.513423 6.102376 5.985144 4.898277 3.913958 34 H 1.081342 2.108028 3.394834 3.854217 3.427214 35 H 3.307727 2.181641 1.088670 2.160246 3.324096 36 H 3.477775 4.397466 4.404471 3.726556 2.718502 37 H 5.621057 6.457007 7.293889 7.672466 7.171126 38 H 7.188934 7.816317 8.373279 8.753832 8.425408 39 H 9.205877 9.663609 9.977313 10.338651 10.160352 40 H 8.326206 8.617782 8.320936 8.282889 8.231578 41 H 5.995513 6.455722 6.289115 6.173026 5.937037 42 H 4.304844 5.236586 5.258577 4.252261 2.951993 43 H 4.680392 5.870078 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023561 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211310 4.269084 2.794622 29 C 6.478622 5.512677 4.953621 3.762269 2.420067 30 C 5.120120 4.128633 3.772891 2.484453 1.398636 31 C 8.822992 7.722883 6.621362 5.702742 4.228292 32 H 6.331151 7.342325 9.050970 9.478684 10.911476 33 H 5.010437 6.458296 8.786863 8.609060 9.785826 34 H 2.952026 3.072502 4.321419 4.695997 6.030522 35 H 4.931573 5.375944 6.850083 6.427623 7.134290 36 H 1.084756 2.125641 4.475357 3.908024 4.940013 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306989 4.852636 2.724024 2.737083 2.160577 39 H 8.228590 6.869463 5.064186 4.650133 3.401989 40 H 6.932169 6.144264 5.894665 4.629258 3.402389 41 H 4.458035 3.726244 4.039195 2.673956 2.143562 42 H 2.759909 4.148448 6.475073 6.207041 7.351549 43 H 3.058295 4.074050 6.035944 6.088338 7.362404 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452459 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643401 12.776013 11.401628 33 H 11.073979 12.194321 12.174834 11.023077 9.775327 34 H 6.935555 8.212501 8.681283 7.985710 6.665686 35 H 8.198830 9.057263 8.981905 8.026287 7.048577 36 H 6.270953 7.330044 7.305103 6.205900 4.916711 37 H 2.911609 4.247175 5.289059 5.314834 4.316044 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867048 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387049 3.865805 3.390304 2.143723 1.082516 42 H 8.632114 9.740518 9.747844 8.640984 7.374892 43 H 8.488654 9.694629 9.918409 8.981444 7.667430 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461614 4.166459 0.000000 34 H 10.071520 5.609841 6.085955 0.000000 35 H 10.100621 8.019529 6.977661 4.187812 0.000000 36 H 8.619179 6.900441 4.881784 3.961068 5.186527 37 H 6.628318 9.737203 9.759500 5.031801 7.667883 38 H 4.579088 11.772755 11.295632 6.810868 8.526275 39 H 2.673641 14.052286 13.176613 8.979823 9.941866 40 H 2.673776 13.254812 11.196053 8.609152 8.220462 41 H 4.593491 10.782653 8.885047 6.287114 6.419978 42 H 11.050410 5.198707 2.576511 4.789808 6.249698 43 H 11.273919 4.796804 3.545858 4.768745 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545771 0.000000 38 H 6.634306 2.242993 0.000000 39 H 8.333619 4.693495 2.450772 0.000000 40 H 6.514484 6.336643 4.950947 4.298019 0.000000 41 H 4.097981 4.790009 4.289971 4.949519 2.475315 42 H 2.495095 7.476496 8.882480 10.717468 8.887466 43 H 3.194804 6.906402 8.552421 10.579248 9.395610 41 42 43 41 H 0.000000 42 H 6.536353 0.000000 43 H 7.010964 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202510 0.0637671 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4394901499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000058 -0.000047 0.000031 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2477 2403. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000910 0.000000172 -0.000000511 2 9 0.000000459 0.000001819 -0.000000541 3 9 0.000001251 -0.000000151 0.000000727 4 8 -0.000000677 -0.000000084 -0.000000010 5 1 -0.000000309 0.000000070 -0.000000298 6 7 0.000000801 -0.000000245 0.000000348 7 7 0.000000162 -0.000000096 0.000000042 8 7 0.000000393 -0.000000306 0.000000163 9 7 -0.000000401 -0.000000284 -0.000000030 10 7 -0.000000631 -0.000000678 -0.000000252 11 6 0.000000330 0.000000027 0.000000104 12 6 0.000000961 -0.000000357 0.000001034 13 6 0.000000230 -0.000000759 0.000000482 14 6 0.000000121 0.000000324 0.000000021 15 6 0.000000412 0.000000058 -0.000000356 16 6 0.000000365 0.000000771 -0.000000113 17 6 0.000000931 0.000001868 -0.000000076 18 6 0.000001121 0.000000856 0.000000118 19 6 0.000001446 0.000000807 0.000000404 20 6 0.000001351 0.000000506 0.000000441 21 6 0.000000232 -0.000000591 0.000000712 22 6 -0.000000348 0.000000007 -0.000000257 23 6 -0.000001268 0.000000028 -0.000000432 24 6 -0.000000620 -0.000000153 -0.000000352 25 6 -0.000000752 -0.000000266 -0.000000231 26 6 -0.000001208 -0.000000138 -0.000000431 27 6 -0.000001132 -0.000000309 -0.000000623 28 6 -0.000000690 -0.000000472 -0.000000235 29 6 -0.000000201 -0.000000570 0.000000024 30 6 -0.000000237 -0.000000339 0.000000066 31 6 -0.000000695 -0.000000357 0.000000159 32 1 0.000000221 0.000000361 -0.000000081 33 1 0.000001240 -0.000000612 0.000000753 34 1 -0.000000056 0.000000953 -0.000000409 35 1 0.000001579 0.000001653 0.000000095 36 1 0.000000435 -0.000000538 0.000000205 37 1 -0.000001575 0.000000128 -0.000000834 38 1 -0.000001542 -0.000000005 -0.000000745 39 1 -0.000001515 -0.000000195 -0.000000654 40 1 0.000000133 -0.000000623 0.000000321 41 1 0.000000081 -0.000000476 0.000000293 42 1 0.000000662 -0.000000846 0.000000634 43 1 -0.000000151 -0.000000958 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001868 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000063 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 31 DE= 1.09D-11 DEPred=-2.22D-11 R=-4.91D-01 Trust test=-4.91D-01 RLast= 1.80D-04 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= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00039 0.00184 0.00259 0.00406 0.00988 Eigenvalues --- 0.01239 0.01485 0.01507 0.01551 0.01804 Eigenvalues --- 0.01850 0.01897 0.01927 0.02038 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02204 0.02206 Eigenvalues --- 0.02216 0.02229 0.02236 0.02247 0.02372 Eigenvalues --- 0.02422 0.02473 0.02531 0.02576 0.02605 Eigenvalues --- 0.02857 0.03530 0.04254 0.04940 0.05355 Eigenvalues --- 0.05674 0.05792 0.05969 0.06563 0.07308 Eigenvalues --- 0.08241 0.08580 0.09210 0.10076 0.12448 Eigenvalues --- 0.12995 0.15031 0.15777 0.15875 0.15980 Eigenvalues --- 0.16000 0.16004 0.16011 0.16018 0.16154 Eigenvalues --- 0.16455 0.17794 0.19423 0.20272 0.21199 Eigenvalues --- 0.22014 0.22303 0.22848 0.22940 0.23916 Eigenvalues --- 0.24042 0.24166 0.24378 0.24414 0.24988 Eigenvalues --- 0.25073 0.25752 0.25942 0.26359 0.28509 Eigenvalues --- 0.29202 0.30040 0.30646 0.31874 0.32385 Eigenvalues --- 0.33212 0.33710 0.34408 0.35001 0.35076 Eigenvalues --- 0.35274 0.35331 0.35379 0.35415 0.35476 Eigenvalues --- 0.35502 0.35614 0.35746 0.35829 0.35963 Eigenvalues --- 0.35998 0.36460 0.36628 0.40452 0.42214 Eigenvalues --- 0.42753 0.43536 0.44127 0.46035 0.46463 Eigenvalues --- 0.46904 0.47691 0.48249 0.49405 0.50082 Eigenvalues --- 0.50691 0.51473 0.51817 0.52435 0.53582 Eigenvalues --- 0.54970 0.56420 0.57156 0.58864 0.60860 Eigenvalues --- 0.65016 0.67829 1.35914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.30532139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41624 0.58376 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 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49695 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 -0.00000 2.06491 R21 2.96356 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77534 0.00000 -0.00000 0.00000 0.00000 2.77534 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 -0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 -0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 -0.00000 0.00000 0.00000 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2.76796 0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09041 0.00000 0.00000 0.00001 0.00002 -0.09040 D76 3.02402 0.00000 0.00000 0.00001 0.00002 3.02404 D77 1.24875 0.00000 0.00000 0.00001 0.00001 1.24876 D78 -1.92000 0.00000 0.00000 0.00001 0.00001 -1.91999 D79 -2.68710 0.00000 0.00000 0.00001 0.00001 -2.68709 D80 0.42733 0.00000 0.00000 0.00001 0.00001 0.42734 D81 0.00528 -0.00000 0.00000 -0.00000 0.00000 0.00529 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13985 0.00000 0.00001 0.00000 0.00001 3.13986 D84 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D85 3.14018 0.00000 0.00005 -0.00000 0.00005 3.14023 D86 -0.00143 0.00000 0.00005 -0.00000 0.00005 -0.00138 D87 -0.00218 0.00000 0.00005 -0.00000 0.00005 -0.00213 D88 3.13940 0.00000 0.00005 -0.00000 0.00005 3.13945 D89 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D90 0.00014 0.00000 0.00001 -0.00000 0.00001 0.00015 D91 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D92 -3.14144 0.00000 0.00001 -0.00000 0.00001 -3.14143 D93 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D94 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D96 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D100 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.316795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734425 5.275629 7.319851 2 9 0 -1.123720 7.877720 3.771925 3 9 0 3.834729 9.718649 3.963098 4 8 0 3.139294 5.677176 4.877665 5 1 0 3.376068 5.429668 3.957829 6 7 0 5.317199 7.407697 0.969229 7 7 0 4.494019 6.002653 2.518438 8 7 0 4.996595 7.113345 3.109814 9 7 0 2.017297 7.547422 8.471934 10 7 0 -0.449327 9.374761 15.437124 11 6 0 4.706616 6.229374 1.236542 12 6 0 5.477599 7.936983 2.169247 13 6 0 4.934300 7.259673 4.554746 14 6 0 3.530821 6.986914 5.059494 15 6 0 2.381026 8.044349 4.920945 16 6 0 1.044942 7.519971 4.567156 17 6 0 0.091334 8.347342 4.105498 18 6 0 0.283889 9.777809 4.192962 19 6 0 1.559314 10.217570 4.182295 20 6 0 2.589766 9.395653 4.384921 21 6 0 3.040270 7.614719 6.291612 22 6 0 2.291233 6.927552 7.363597 23 6 0 1.091182 5.481717 8.896184 24 6 0 1.333746 6.743514 9.357612 25 6 0 0.942744 7.293567 10.668700 26 6 0 0.245946 6.522748 11.606119 27 6 0 -0.114209 7.052565 12.832136 28 6 0 0.220547 8.374468 13.142563 29 6 0 0.916334 9.154797 12.215261 30 6 0 1.271357 8.614206 10.991359 31 6 0 -0.150185 8.927964 14.412055 32 1 0 4.411179 5.520662 0.476199 33 1 0 5.924900 8.892588 2.399255 34 1 0 0.837914 6.466494 4.696101 35 1 0 -0.579273 10.398112 4.428283 36 1 0 3.647464 8.419867 6.691298 37 1 0 0.581973 4.666752 9.388052 38 1 0 -0.021394 5.496659 11.382598 39 1 0 -0.653797 6.447327 13.551140 40 1 0 1.175610 10.179242 12.456128 41 1 0 1.810258 9.212277 10.267662 42 1 0 5.279375 8.256041 4.810999 43 1 0 5.595639 6.521803 5.015373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246680 0.000000 3 F 5.951428 5.292616 0.000000 4 O 2.845904 4.923245 4.201615 0.000000 5 H 3.744584 5.125974 4.313439 0.981540 0.000000 6 N 7.596867 7.039991 4.062201 4.797275 4.075822 7 N 5.585471 6.053601 4.041081 2.739921 1.910490 8 N 5.634125 6.203298 2.977522 2.938953 2.485961 9 N 2.562880 5.662611 5.324179 4.204220 5.168006 10 N 9.352100 11.780188 12.252537 11.749575 12.726807 11 C 6.837412 6.567955 4.513240 4.002399 3.132937 12 C 6.900933 6.793342 3.015171 4.232012 3.728550 13 C 4.671342 6.139577 2.757837 2.414668 2.476554 14 C 3.356300 4.910817 2.959193 1.379046 1.913800 15 C 3.720034 3.692053 2.415368 2.486032 2.958760 16 C 3.617981 2.337407 3.603052 2.806888 3.189795 17 C 4.739961 1.344683 3.989207 4.125056 4.395919 18 C 5.670195 2.401868 3.558764 5.043545 5.340710 19 C 5.856424 3.583570 2.339762 4.857474 5.125913 20 C 5.130304 4.058307 1.353586 3.791022 4.065676 21 C 2.869468 4.874096 3.237231 2.400651 3.214616 22 C 1.743788 5.046269 4.662188 2.909038 3.875536 23 C 1.714952 6.074921 7.057903 4.514584 5.441578 24 C 2.543168 6.206889 6.648844 4.946414 5.920720 25 C 3.989188 7.223366 7.694783 6.401065 7.377735 26 C 4.705632 8.067623 9.028229 7.372825 8.335996 27 C 6.079493 9.153547 10.067867 8.703481 9.673115 28 C 6.767467 9.479593 9.956491 9.170769 10.148325 29 C 6.299385 8.779673 8.771154 8.418771 9.386802 30 C 4.984024 7.641926 7.562217 7.035097 8.002602 31 C 8.196991 10.736068 11.210951 10.596834 11.574255 32 H 7.352593 6.859493 5.487609 4.584222 3.633385 33 H 7.406398 7.252394 2.738028 4.923514 4.573567 34 H 3.017607 2.587213 4.482713 2.439741 2.839415 35 H 6.320933 2.660752 4.490154 6.026352 6.368005 36 H 3.733768 5.619685 3.027372 3.327140 4.060394 37 H 2.444654 6.690335 8.095197 5.282465 6.154375 38 H 4.431441 8.050275 9.367170 7.234410 8.165441 39 H 6.775356 9.894439 11.080567 9.497887 10.455002 40 H 7.123134 9.273581 8.911488 9.030933 9.981060 41 H 4.918591 7.251474 6.640965 6.581439 7.521561 42 H 5.267244 6.497878 2.223771 3.351855 3.512671 43 H 4.666105 6.966667 3.798409 2.601151 2.690288 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197528 6.630578 6.149550 0.000000 10 N 15.698477 14.237283 13.665089 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200646 14.602473 13 C 3.608941 2.433207 1.453658 4.892450 12.324090 14 C 4.483133 2.890239 2.442484 3.774873 11.368316 15 C 4.964122 3.795432 3.314840 3.603991 10.971368 16 C 5.586579 4.289012 4.231400 4.024117 11.127861 17 C 6.166749 5.234497 5.155164 4.838901 11.390946 18 C 6.429937 5.897543 5.521066 5.127273 11.275249 19 C 5.686905 5.398744 4.754085 5.073503 11.463688 20 C 4.801856 4.315366 3.553541 4.521874 11.462448 21 C 5.792671 4.353043 3.768610 2.409316 9.945623 22 C 7.090484 5.402153 5.044618 1.299112 8.870251 23 C 9.187233 7.247504 7.169138 2.303219 7.766135 24 C 9.309888 7.570370 7.251773 1.377656 6.860268 25 C 10.640894 8.983583 8.579215 2.458635 5.385824 26 C 11.817114 10.045027 9.752163 3.743095 4.826384 27 C 13.052007 11.345062 10.983968 4.878479 3.505833 28 C 13.232558 11.694447 11.182894 5.072188 2.591202 29 C 12.202181 10.805749 10.184558 4.219985 3.506254 30 C 10.875091 9.433777 8.845831 2.835835 4.827424 31 C 14.591541 13.099015 12.550810 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195922 33 H 2.149227 3.226972 2.128932 7.345493 14.520651 34 H 5.902494 4.280708 4.497705 4.100763 11.201990 35 H 7.461637 6.978958 6.604420 5.587460 11.057066 36 H 6.046039 4.896156 4.044031 2.566957 9.704895 37 H 10.040505 8.017501 8.055493 3.346295 7.734353 38 H 11.857104 9.960839 9.809834 4.102909 5.626898 39 H 13.959929 12.182703 11.890829 5.843226 3.488354 40 H 12.521305 11.278892 10.552404 4.848579 3.489119 41 H 10.100298 8.806516 8.111291 2.457488 5.644065 42 H 3.934504 3.309135 2.068756 4.954365 12.123699 43 H 4.151339 2.778086 2.083250 5.079788 12.381191 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611939 1.516220 0.000000 15 C 4.719887 4.143928 2.696114 1.568245 0.000000 16 C 5.115319 5.056908 3.898078 2.589621 1.478262 17 C 5.832455 5.738407 4.983891 3.819809 2.449377 18 C 6.394710 5.870152 5.300775 4.368356 2.816527 19 C 5.872706 4.960484 4.503155 3.885030 2.437971 20 C 4.941525 3.921290 3.176176 2.672575 1.468644 21 C 5.499966 4.799825 2.594246 1.467275 1.580479 22 C 6.622864 6.176823 3.871144 2.617058 2.687349 23 C 8.502969 8.397659 6.064551 4.789327 4.902378 24 C 8.808653 8.382629 6.024777 4.833239 4.740568 25 C 10.211016 9.655029 7.301651 6.185092 5.972354 26 C 11.292112 10.882316 8.499741 7.339220 7.180904 27 C 12.584745 12.072601 9.697707 8.585133 8.354446 28 C 12.902697 12.175453 9.859657 8.844163 8.507153 29 C 11.977337 11.100027 8.855452 7.920875 7.522330 30 C 10.613429 9.796977 7.528738 6.552883 6.197259 31 C 14.299128 13.510749 11.216137 10.236595 9.862503 32 H 1.080591 3.137240 4.464567 4.891985 5.499663 33 H 3.151004 1.079890 2.879903 4.054637 4.431419 34 H 5.195347 5.483978 4.174865 2.766702 2.218418 35 H 7.450250 6.917088 6.345493 5.378436 3.813959 36 H 5.972808 4.902195 2.750792 2.174798 2.208852 37 H 9.268311 9.315187 7.001917 5.728461 5.882159 38 H 11.217549 11.003633 8.618973 7.404103 7.349511 39 H 13.432456 13.013861 10.621763 9.482101 9.286598 40 H 12.407601 11.373423 9.224070 8.393341 7.924000 41 H 9.942220 8.981096 6.797773 5.919256 5.502473 42 H 4.148756 2.668322 1.085123 2.174827 2.908148 43 H 3.892998 3.180738 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378784 1.349152 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647669 22 C 3.118378 4.179780 4.712358 4.634717 3.879839 23 C 4.785092 5.671171 6.420937 6.698373 6.157609 24 C 4.861560 5.630324 6.081345 6.237295 5.774000 25 C 6.106598 6.701563 6.967118 7.141666 6.827687 26 C 7.154009 7.720904 8.096404 8.395821 8.117436 27 C 8.358947 8.824562 9.067566 9.361500 9.173711 28 C 8.657217 9.038029 9.059180 9.245308 9.129748 29 C 7.821937 8.191511 8.071271 8.128435 8.010780 30 C 6.520659 6.991333 6.967587 7.001217 6.781879 31 C 10.016627 10.325723 10.263553 10.451481 10.405262 32 H 5.662572 6.310547 6.998010 6.627913 5.797518 33 H 5.513426 6.102381 5.985149 4.898281 3.913958 34 H 1.081343 2.108029 3.394834 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160246 3.324095 36 H 3.477774 4.397463 4.404466 3.726553 2.718503 37 H 5.621053 6.456999 7.293882 7.672462 7.171126 38 H 7.188958 7.816347 8.373310 8.753857 8.425425 39 H 9.205882 9.663614 9.977318 10.338658 10.160359 40 H 8.326144 8.617687 8.320831 8.282814 8.231538 41 H 5.995447 6.455624 6.289008 6.172948 5.936994 42 H 4.304843 5.236586 5.258576 4.252260 2.951992 43 H 4.680393 5.870080 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023561 2.507555 1.399444 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478623 5.512677 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342327 9.050970 9.478685 10.911476 33 H 5.010438 6.458297 8.786863 8.609062 9.785830 34 H 2.952025 3.072497 4.321415 4.695985 6.030503 35 H 4.931568 5.375933 6.850073 6.427598 7.134251 36 H 1.084756 2.125642 4.475358 3.908027 4.940018 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306989 4.852635 2.724023 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673956 2.143562 42 H 2.759909 4.148449 6.475073 6.207045 7.351556 43 H 3.058294 4.074051 6.035943 6.088344 7.362415 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643401 12.776011 11.401626 33 H 11.073979 12.194323 12.174841 11.023088 9.775337 34 H 6.935556 8.212495 8.681257 7.985667 6.665644 35 H 8.198827 9.057246 8.981844 8.026188 7.048483 36 H 6.270953 7.330046 7.305110 6.205913 4.916724 37 H 2.911608 4.247174 5.289059 5.314833 4.316044 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867048 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387049 3.865805 3.390304 2.143722 1.082516 42 H 8.632112 9.740520 9.747857 8.641005 7.374912 43 H 8.488649 9.694630 9.918427 8.981478 7.667462 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071491 5.609848 6.085957 0.000000 35 H 10.100552 8.019545 6.977667 4.187812 0.000000 36 H 8.619187 6.900443 4.881784 3.961067 5.186520 37 H 6.628317 9.737202 9.759500 5.031796 7.667873 38 H 4.579088 11.772758 11.295628 6.810890 8.526310 39 H 2.673641 14.052288 13.176612 8.979827 9.941870 40 H 2.673776 13.254810 11.196068 8.609097 8.220329 41 H 4.593491 10.782651 8.885061 6.287056 6.419845 42 H 11.050424 5.198707 2.576511 4.789807 6.249696 43 H 11.273941 4.796804 3.545857 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634302 2.242992 0.000000 39 H 8.333618 4.693494 2.450771 0.000000 40 H 6.514501 6.336643 4.950947 4.298019 0.000000 41 H 4.098001 4.790010 4.289971 4.949519 2.475315 42 H 2.495095 7.476496 8.882469 10.717464 8.887496 43 H 3.194802 6.906402 8.552400 10.579240 9.395656 41 42 43 41 H 0.000000 42 H 6.536385 0.000000 43 H 7.011013 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202518 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4400069227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000023 0.000021 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1771 1271. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3224. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2226 2133. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000887 0.000000186 -0.000000533 2 9 0.000000482 0.000001871 -0.000000513 3 9 0.000001269 -0.000000117 0.000000722 4 8 -0.000000591 -0.000000050 -0.000000021 5 1 -0.000000328 0.000000081 -0.000000314 6 7 0.000000796 -0.000000262 0.000000477 7 7 0.000000095 -0.000000177 0.000000125 8 7 0.000000455 -0.000000403 0.000000282 9 7 -0.000000260 -0.000000301 -0.000000023 10 7 -0.000000629 -0.000000644 -0.000000165 11 6 0.000000412 0.000000207 0.000000015 12 6 0.000000907 -0.000000315 0.000000767 13 6 0.000000229 -0.000000702 0.000000440 14 6 0.000000162 0.000000164 0.000000044 15 6 0.000000261 0.000000200 -0.000000102 16 6 0.000000403 0.000000738 -0.000000178 17 6 0.000000984 0.000001682 -0.000000130 18 6 0.000001158 0.000001045 0.000000154 19 6 0.000001461 0.000000791 0.000000439 20 6 0.000001306 0.000000360 0.000000356 21 6 0.000000165 -0.000000470 0.000000518 22 6 -0.000000420 -0.000000046 -0.000000231 23 6 -0.000001241 -0.000000029 -0.000000440 24 6 -0.000000723 -0.000000090 -0.000000400 25 6 -0.000000744 -0.000000269 -0.000000240 26 6 -0.000001236 -0.000000136 -0.000000400 27 6 -0.000001139 -0.000000324 -0.000000612 28 6 -0.000000666 -0.000000409 -0.000000196 29 6 -0.000000224 -0.000000595 0.000000036 30 6 -0.000000207 -0.000000311 0.000000092 31 6 -0.000000705 -0.000000428 0.000000021 32 1 0.000000214 0.000000343 -0.000000037 33 1 0.000001256 -0.000000638 0.000000772 34 1 -0.000000072 0.000001000 -0.000000414 35 1 0.000001543 0.000001621 0.000000069 36 1 0.000000411 -0.000000555 0.000000265 37 1 -0.000001554 0.000000134 -0.000000817 38 1 -0.000001557 0.000000010 -0.000000759 39 1 -0.000001537 -0.000000168 -0.000000661 40 1 0.000000156 -0.000000640 0.000000341 41 1 0.000000103 -0.000000502 0.000000286 42 1 0.000000652 -0.000000862 0.000000632 43 1 -0.000000161 -0.000000990 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000041 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 DE= -2.46D-11 DEPred=-2.32D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.09D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00038 0.00161 0.00274 0.00406 0.01004 Eigenvalues --- 0.01222 0.01482 0.01522 0.01546 0.01804 Eigenvalues --- 0.01851 0.01898 0.01927 0.02041 0.02098 Eigenvalues --- 0.02119 0.02170 0.02177 0.02204 0.02209 Eigenvalues --- 0.02213 0.02230 0.02236 0.02245 0.02382 Eigenvalues --- 0.02423 0.02476 0.02531 0.02578 0.02605 Eigenvalues --- 0.02856 0.03529 0.04334 0.04997 0.05347 Eigenvalues --- 0.05677 0.05797 0.05993 0.06546 0.07339 Eigenvalues --- 0.08229 0.08590 0.09209 0.10023 0.12380 Eigenvalues --- 0.13017 0.14963 0.15812 0.15881 0.15981 Eigenvalues --- 0.16000 0.16004 0.16010 0.16020 0.16155 Eigenvalues --- 0.16453 0.17771 0.19502 0.20381 0.21201 Eigenvalues --- 0.22025 0.22356 0.22845 0.22962 0.23932 Eigenvalues --- 0.24064 0.24157 0.24376 0.24432 0.24989 Eigenvalues --- 0.25073 0.25759 0.25924 0.26407 0.28459 Eigenvalues --- 0.29169 0.30095 0.30646 0.31835 0.32391 Eigenvalues --- 0.33250 0.33720 0.34399 0.35001 0.35086 Eigenvalues --- 0.35275 0.35329 0.35382 0.35414 0.35476 Eigenvalues --- 0.35502 0.35612 0.35751 0.35823 0.35968 Eigenvalues --- 0.36007 0.36458 0.36665 0.40456 0.42217 Eigenvalues --- 0.42756 0.43616 0.44262 0.46034 0.46431 Eigenvalues --- 0.46896 0.47660 0.48274 0.49408 0.50103 Eigenvalues --- 0.50738 0.51520 0.51832 0.52432 0.53594 Eigenvalues --- 0.54948 0.56421 0.57257 0.58954 0.60828 Eigenvalues --- 0.65016 0.67611 1.35938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.37139166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77108 0.22892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 0.00000 -0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 -0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 -0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 -0.00000 -0.00000 -0.00000 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-2.52227 -0.00000 -0.00000 -0.00001 -0.00001 -2.52227 D56 0.48998 -0.00000 -0.00000 -0.00000 -0.00000 0.48997 D57 1.18967 -0.00000 -0.00000 -0.00001 -0.00001 1.18966 D58 -2.08127 -0.00000 -0.00000 -0.00000 -0.00000 -2.08128 D59 -0.21534 0.00000 -0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 -0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 -0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 -0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 -0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 -0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 0.00000 -0.00000 0.00000 0.00000 -0.23982 D75 -0.09040 0.00000 -0.00000 0.00001 0.00001 -0.09039 D76 3.02404 0.00000 -0.00000 0.00001 0.00000 3.02404 D77 1.24876 0.00000 -0.00000 0.00001 0.00001 1.24877 D78 -1.91999 -0.00000 -0.00000 0.00001 0.00001 -1.91998 D79 -2.68709 0.00000 -0.00000 0.00001 0.00001 -2.68709 D80 0.42734 0.00000 -0.00000 0.00001 0.00000 0.42735 D81 0.00529 -0.00000 -0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D85 3.14023 -0.00000 -0.00001 0.00000 -0.00001 3.14022 D86 -0.00138 -0.00000 -0.00001 0.00000 -0.00001 -0.00139 D87 -0.00213 -0.00000 -0.00001 0.00000 -0.00001 -0.00214 D88 3.13945 -0.00000 -0.00001 0.00000 -0.00001 3.13944 D89 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D90 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D91 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D93 -3.14140 0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.623666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734437 5.275625 7.319856 2 9 0 -1.123718 7.877718 3.771926 3 9 0 3.834732 9.718651 3.963108 4 8 0 3.139295 5.677176 4.877665 5 1 0 3.376070 5.429667 3.957829 6 7 0 5.317188 7.407701 0.969226 7 7 0 4.494019 6.002652 2.518437 8 7 0 4.996593 7.113345 3.109812 9 7 0 2.017298 7.547422 8.471934 10 7 0 -0.449334 9.374763 15.437121 11 6 0 4.706611 6.229375 1.236540 12 6 0 5.477591 7.936987 2.169245 13 6 0 4.934302 7.259672 4.554744 14 6 0 3.530823 6.986913 5.059495 15 6 0 2.381027 8.044349 4.920948 16 6 0 1.044944 7.519970 4.567159 17 6 0 0.091336 8.347341 4.105499 18 6 0 0.283891 9.777807 4.192960 19 6 0 1.559315 10.217570 4.182295 20 6 0 2.589766 9.395653 4.384924 21 6 0 3.040274 7.614718 6.291614 22 6 0 2.291237 6.927550 7.363598 23 6 0 1.091191 5.481713 8.896188 24 6 0 1.333750 6.743513 9.357614 25 6 0 0.942745 7.293567 10.668700 26 6 0 0.245938 6.522751 11.606115 27 6 0 -0.114219 7.052569 12.832131 28 6 0 0.220544 8.374469 13.142561 29 6 0 0.916338 9.154795 12.215263 30 6 0 1.271363 8.614204 10.991361 31 6 0 -0.150190 8.927966 14.412052 32 1 0 4.411174 5.520663 0.476197 33 1 0 5.924889 8.892593 2.399251 34 1 0 0.837915 6.466493 4.696107 35 1 0 -0.579273 10.398110 4.428278 36 1 0 3.647468 8.419866 6.691298 37 1 0 0.581986 4.666747 9.388057 38 1 0 -0.021408 5.496664 11.382591 39 1 0 -0.653813 6.447333 13.551133 40 1 0 1.175619 10.179239 12.456132 41 1 0 1.810271 9.212272 10.267668 42 1 0 5.279378 8.256039 4.810998 43 1 0 5.595640 6.521801 5.015368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246688 0.000000 3 F 5.951426 5.292618 0.000000 4 O 2.845903 4.923243 4.201615 0.000000 5 H 3.744584 5.125973 4.313442 0.981540 0.000000 6 N 7.596865 7.039979 4.062204 4.797274 4.075820 7 N 5.585471 6.053599 4.041087 2.739921 1.910490 8 N 5.634123 6.203294 2.977525 2.938953 2.485961 9 N 2.562880 5.662610 5.324173 4.204220 5.168006 10 N 9.352100 11.780183 12.252529 11.749575 12.726807 11 C 6.837411 6.567948 4.513246 4.002399 3.132936 12 C 6.900930 6.793333 3.015172 4.232011 3.728549 13 C 4.671340 6.139575 2.757837 2.414668 2.476552 14 C 3.356299 4.910816 2.959192 1.379046 1.913800 15 C 3.720037 3.692053 2.415368 2.486032 2.958761 16 C 3.617986 2.337407 3.603054 2.806886 3.189795 17 C 4.739969 1.344683 3.989208 4.125055 4.395918 18 C 5.670203 2.401868 3.558765 5.043544 5.340709 19 C 5.856430 3.583570 2.339762 4.857475 5.125914 20 C 5.130306 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874097 3.237227 2.400651 3.214616 22 C 1.743788 5.046270 4.662184 2.909038 3.875536 23 C 1.714952 6.074926 7.057899 4.514583 5.441577 24 C 2.543168 6.206889 6.648838 4.946413 5.920720 25 C 3.989188 7.223364 7.694776 6.401065 7.377735 26 C 4.705632 8.067615 9.028222 7.372825 8.335996 27 C 6.079493 9.153539 10.067859 8.703481 9.673115 28 C 6.767466 9.479589 9.956483 9.170769 10.148325 29 C 6.299385 8.779674 8.771147 8.418771 9.386802 30 C 4.984024 7.641928 7.562209 7.035097 8.002602 31 C 8.196991 10.736064 11.210942 10.596834 11.574255 32 H 7.352593 6.859487 5.487616 4.584222 3.633385 33 H 7.406395 7.252383 2.738024 4.923513 4.573565 34 H 3.017611 2.587213 4.482715 2.439741 2.839417 35 H 6.320944 2.660751 4.490154 6.026352 6.368004 36 H 3.733768 5.619686 3.027364 3.327139 4.060394 37 H 2.444654 6.690343 8.095194 5.282464 6.154374 38 H 4.431441 8.050263 9.367162 7.234410 8.165441 39 H 6.775356 9.894427 11.080559 9.497887 10.455002 40 H 7.123134 9.273585 8.911480 9.030933 9.981060 41 H 4.918591 7.251482 6.640959 6.581439 7.521561 42 H 5.267242 6.497879 2.223770 3.351855 3.512671 43 H 4.666102 6.966666 3.798408 2.601150 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630580 6.149551 0.000000 10 N 15.698475 14.237284 13.665090 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602472 13 C 3.608941 2.433207 1.453658 4.892452 12.324093 14 C 4.483131 2.890241 2.442484 3.774873 11.368316 15 C 4.964118 3.795434 3.314840 3.603989 10.971365 16 C 5.586573 4.289013 4.231398 4.024114 11.127857 17 C 6.166739 5.234496 5.155160 4.838899 11.390942 18 C 6.429926 5.897542 5.521062 5.127273 11.275248 19 C 5.686896 5.398744 4.754083 5.073504 11.463687 20 C 4.801852 4.315369 3.553541 4.521872 11.462444 21 C 5.792668 4.353044 3.768610 2.409316 9.945624 22 C 7.090481 5.402154 5.044618 1.299112 8.870251 23 C 9.187231 7.247505 7.169138 2.303219 7.766135 24 C 9.309886 7.570371 7.251773 1.377656 6.860268 25 C 10.640892 8.983584 8.579216 2.458635 5.385824 26 C 11.817112 10.045028 9.752164 3.743095 4.826384 27 C 13.052004 11.345063 10.983969 4.878479 3.505832 28 C 13.232555 11.694448 11.182895 5.072188 2.591202 29 C 12.202179 10.805750 10.184558 4.219985 3.506254 30 C 10.875089 9.433778 8.845832 2.835835 4.827425 31 C 14.591539 13.099016 12.550811 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226972 2.128932 7.345490 14.520649 34 H 5.902491 4.280711 4.497705 4.100758 11.201983 35 H 7.461624 6.978956 6.604416 5.587464 11.057068 36 H 6.046037 4.896156 4.044030 2.566958 9.704897 37 H 10.040502 8.017501 8.055492 3.346295 7.734353 38 H 11.857101 9.960840 9.809835 4.102908 5.626898 39 H 13.959927 12.182705 11.890830 5.843226 3.488353 40 H 12.521303 11.278893 10.552405 4.848579 3.489119 41 H 10.100296 8.806517 8.111291 2.457488 5.644065 42 H 3.934504 3.309136 2.068756 4.954367 12.123703 43 H 4.151340 2.778084 2.083250 5.079791 12.381197 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719887 4.143924 2.696115 1.568246 0.000000 16 C 5.115316 5.056902 3.898078 2.589621 1.478262 17 C 5.832449 5.738398 4.983890 3.819809 2.449376 18 C 6.394704 5.870142 5.300774 4.368356 2.816526 19 C 5.872703 4.960475 4.503156 3.885031 2.437972 20 C 4.941525 3.921285 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594246 1.467274 1.580479 22 C 6.622863 6.176821 3.871144 2.617058 2.687349 23 C 8.502968 8.397657 6.064550 4.789326 4.902379 24 C 8.808653 8.382628 6.024778 4.833239 4.740566 25 C 10.211015 9.655027 7.301652 6.185092 5.972352 26 C 11.292111 10.882315 8.499744 7.339221 7.180901 27 C 12.584744 12.072600 9.697710 8.585133 8.354442 28 C 12.902696 12.175451 9.859660 8.844163 8.507150 29 C 11.977337 11.100025 8.855454 7.920875 7.522329 30 C 10.613429 9.796975 7.528739 6.552883 6.197258 31 C 14.299127 13.510748 11.216140 10.236595 9.862500 32 H 1.080591 3.137240 4.464567 4.891985 5.499663 33 H 3.151004 1.079890 2.879903 4.054635 4.431414 34 H 5.195347 5.483974 4.174865 2.766702 2.218418 35 H 7.450242 6.917077 6.345494 5.378437 3.813960 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268310 9.315185 7.001916 5.728461 5.882161 38 H 11.217548 11.003632 8.618976 7.404103 7.349506 39 H 13.432455 13.013860 10.621767 9.482101 9.286593 40 H 12.407601 11.373421 9.224072 8.393341 7.923999 41 H 9.942219 8.981094 6.797773 5.919256 5.502474 42 H 4.148756 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180740 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084232 3.662964 2.647669 22 C 3.118378 4.179782 4.712361 4.634720 3.879839 23 C 4.785094 5.671175 6.420943 6.698378 6.157609 24 C 4.861558 5.630325 6.081347 6.237297 5.773999 25 C 6.106595 6.701562 6.967118 7.141667 6.827685 26 C 7.154003 7.720898 8.096400 8.395818 8.117432 27 C 8.358940 8.824556 9.067562 9.361496 9.173706 28 C 8.657212 9.038026 9.059179 9.245307 9.129745 29 C 7.821935 8.191512 8.071274 8.128436 8.010778 30 C 6.520658 6.991336 6.967592 7.001220 6.781877 31 C 10.016622 10.325720 10.263552 10.451480 10.405258 32 H 5.662570 6.310542 6.998004 6.627910 5.797518 33 H 5.513418 6.102370 5.985136 4.898269 3.913951 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397464 4.404469 3.726556 2.718502 37 H 5.621056 6.457006 7.293890 7.672468 7.171128 38 H 7.188949 7.816338 8.373302 8.753852 8.425420 39 H 9.205873 9.663605 9.977311 10.338653 10.160353 40 H 8.326144 8.617690 8.320837 8.282818 8.231538 41 H 5.995449 6.455630 6.289017 6.172954 5.936995 42 H 4.304844 5.236587 5.258577 4.252262 2.951994 43 H 4.680392 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512677 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050969 9.478684 10.911475 33 H 5.010434 6.458294 8.786861 8.609060 9.785828 34 H 2.952024 3.072495 4.321414 4.695981 6.030497 35 H 4.931573 5.375939 6.850083 6.427604 7.134255 36 H 1.084756 2.125642 4.475358 3.908028 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306989 4.852635 2.724023 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673956 2.143562 42 H 2.759909 4.148449 6.475073 6.207046 7.351558 43 H 3.058295 4.074051 6.035943 6.088346 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776010 11.401626 33 H 11.073978 12.194322 12.174840 11.023086 9.775334 34 H 6.935547 8.212486 8.681250 7.985663 6.665641 35 H 8.198825 9.057244 8.981847 8.026196 7.048492 36 H 6.270955 7.330049 7.305112 6.205914 4.916725 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867048 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632116 9.740523 9.747860 8.641007 7.374914 43 H 8.488655 9.694637 9.918433 8.981481 7.667465 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461621 4.166459 0.000000 34 H 10.071484 5.609849 6.085951 0.000000 35 H 10.100554 8.019538 6.977653 4.187812 0.000000 36 H 8.619189 6.900442 4.881781 3.961065 5.186526 37 H 6.628318 9.737202 9.759497 5.031797 7.667885 38 H 4.579088 11.772756 11.295627 6.810879 8.526305 39 H 2.673641 14.052286 13.176611 8.979816 9.941865 40 H 2.673776 13.254809 11.196065 8.609094 8.220340 41 H 4.593491 10.782651 8.885058 6.287055 6.419860 42 H 11.050427 5.198707 2.576511 4.789808 6.249698 43 H 11.273946 4.796802 3.545861 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634304 2.242992 0.000000 39 H 8.333621 4.693494 2.450771 0.000000 40 H 6.514502 6.336643 4.950947 4.298020 0.000000 41 H 4.098002 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476494 8.882472 10.717468 8.887497 43 H 3.194803 6.906399 8.552407 10.579248 9.395659 41 42 43 41 H 0.000000 42 H 6.536385 0.000000 43 H 7.011013 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202520 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4401095022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000010 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3430 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2611 605. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000109 -0.000000561 2 9 0.000000581 0.000001911 -0.000000497 3 9 0.000001303 -0.000000152 0.000000632 4 8 -0.000000544 -0.000000105 -0.000000115 5 1 -0.000000357 0.000000088 -0.000000277 6 7 0.000000908 -0.000000223 0.000000432 7 7 0.000000040 -0.000000007 0.000000146 8 7 0.000000408 -0.000000446 0.000000294 9 7 -0.000000298 -0.000000293 0.000000031 10 7 -0.000000642 -0.000000589 -0.000000085 11 6 0.000000402 0.000000114 0.000000071 12 6 0.000000880 -0.000000373 0.000000787 13 6 0.000000289 -0.000000706 0.000000335 14 6 0.000000113 0.000000114 0.000000027 15 6 0.000000463 0.000000107 -0.000000021 16 6 0.000000268 0.000000838 -0.000000233 17 6 0.000000854 0.000001450 -0.000000123 18 6 0.000001236 0.000001305 0.000000051 19 6 0.000001404 0.000000596 0.000000487 20 6 0.000001299 0.000000538 0.000000439 21 6 0.000000128 -0.000000306 0.000000424 22 6 -0.000000366 -0.000000080 -0.000000111 23 6 -0.000001256 0.000000042 -0.000000493 24 6 -0.000000619 -0.000000114 -0.000000384 25 6 -0.000000734 -0.000000276 -0.000000256 26 6 -0.000001189 -0.000000141 -0.000000435 27 6 -0.000001122 -0.000000318 -0.000000545 28 6 -0.000000663 -0.000000388 -0.000000177 29 6 -0.000000241 -0.000000561 0.000000035 30 6 -0.000000261 -0.000000335 0.000000061 31 6 -0.000000693 -0.000000519 -0.000000072 32 1 0.000000209 0.000000335 -0.000000047 33 1 0.000001267 -0.000000636 0.000000800 34 1 -0.000000069 0.000000944 -0.000000436 35 1 0.000001539 0.000001580 0.000000139 36 1 0.000000397 -0.000000535 0.000000329 37 1 -0.000001577 0.000000160 -0.000000828 38 1 -0.000001524 0.000000001 -0.000000746 39 1 -0.000001495 -0.000000173 -0.000000647 40 1 0.000000118 -0.000000640 0.000000327 41 1 0.000000066 -0.000000497 0.000000260 42 1 0.000000632 -0.000000839 0.000000638 43 1 -0.000000167 -0.000000978 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000654 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 0.000000051 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 33 DE= 6.82D-12 DEPred=-2.62D-12 R=-2.60D+00 Trust test=-2.60D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00065 0.00175 0.00230 0.00368 0.00988 Eigenvalues --- 0.01221 0.01483 0.01514 0.01545 0.01804 Eigenvalues --- 0.01849 0.01899 0.01926 0.02040 0.02096 Eigenvalues --- 0.02119 0.02170 0.02176 0.02201 0.02207 Eigenvalues --- 0.02215 0.02231 0.02237 0.02247 0.02376 Eigenvalues --- 0.02428 0.02469 0.02531 0.02580 0.02606 Eigenvalues --- 0.02841 0.03531 0.04350 0.05047 0.05355 Eigenvalues --- 0.05682 0.05806 0.06012 0.06578 0.07362 Eigenvalues --- 0.08241 0.08573 0.09169 0.10003 0.12434 Eigenvalues --- 0.12974 0.14895 0.15793 0.15877 0.15982 Eigenvalues --- 0.15992 0.16001 0.16004 0.16012 0.16158 Eigenvalues --- 0.16438 0.17742 0.19523 0.20380 0.21203 Eigenvalues --- 0.22019 0.22289 0.22851 0.22946 0.23935 Eigenvalues --- 0.24076 0.24157 0.24385 0.24393 0.24987 Eigenvalues --- 0.25075 0.25741 0.25933 0.26420 0.28511 Eigenvalues --- 0.29242 0.30037 0.30630 0.31856 0.32361 Eigenvalues --- 0.33231 0.33787 0.34395 0.35001 0.35081 Eigenvalues --- 0.35267 0.35332 0.35389 0.35414 0.35475 Eigenvalues --- 0.35506 0.35612 0.35756 0.35824 0.35971 Eigenvalues --- 0.36016 0.36470 0.36700 0.40446 0.42215 Eigenvalues --- 0.42756 0.43385 0.44165 0.46030 0.46466 Eigenvalues --- 0.46920 0.47828 0.48303 0.49434 0.50127 Eigenvalues --- 0.50723 0.51424 0.51873 0.52350 0.53506 Eigenvalues --- 0.54978 0.56418 0.57142 0.58967 0.60816 Eigenvalues --- 0.65023 0.67518 1.32661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.00487576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11092 0.88908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 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0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 -0.00000 0.00000 1.79618 A5 1.90789 0.00000 -0.00000 0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 0.00000 -0.00000 0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 0.00000 1.87383 A20 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 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0.00000 3.04149 D55 -2.52227 0.00000 0.00001 -0.00000 0.00000 -2.52227 D56 0.48997 0.00000 0.00000 -0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00001 -0.00000 0.00000 1.18967 D58 -2.08128 0.00000 0.00000 -0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 -0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 -0.00000 0.00000 -2.48230 D71 -0.25661 0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 0.00000 -0.00000 2.69707 D73 2.76796 -0.00000 -0.00000 0.00000 -0.00000 2.76796 D74 -0.23982 -0.00000 -0.00000 0.00000 -0.00000 -0.23982 D75 -0.09039 0.00000 -0.00001 0.00001 -0.00000 -0.09039 D76 3.02404 -0.00000 -0.00000 0.00000 -0.00000 3.02404 D77 1.24877 0.00000 -0.00001 0.00001 -0.00000 1.24877 D78 -1.91998 -0.00000 -0.00000 0.00000 -0.00000 -1.91999 D79 -2.68709 0.00000 -0.00001 0.00000 -0.00000 -2.68709 D80 0.42735 0.00000 -0.00000 0.00000 -0.00000 0.42735 D81 0.00528 -0.00000 0.00000 -0.00000 0.00000 0.00528 D82 -3.13557 0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D84 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D85 3.14022 0.00000 0.00001 0.00000 0.00001 3.14023 D86 -0.00139 0.00000 0.00001 0.00000 0.00001 -0.00138 D87 -0.00214 0.00000 0.00001 -0.00000 0.00001 -0.00213 D88 3.13944 0.00000 0.00001 -0.00000 0.00001 3.13945 D89 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D90 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00015 D91 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D92 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D93 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D94 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.023089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734433 5.275627 7.319854 2 9 0 -1.123719 7.877724 3.771928 3 9 0 3.834733 9.718650 3.963103 4 8 0 3.139293 5.677176 4.877665 5 1 0 3.376068 5.429667 3.957829 6 7 0 5.317192 7.407697 0.969226 7 7 0 4.494019 6.002651 2.518437 8 7 0 4.996593 7.113343 3.109812 9 7 0 2.017297 7.547422 8.471933 10 7 0 -0.449333 9.374762 15.437121 11 6 0 4.706613 6.229373 1.236541 12 6 0 5.477594 7.936983 2.169245 13 6 0 4.934301 7.259671 4.554744 14 6 0 3.530822 6.986913 5.059494 15 6 0 2.381027 8.044350 4.920947 16 6 0 1.044943 7.519972 4.567158 17 6 0 0.091336 8.347345 4.105501 18 6 0 0.283892 9.777811 4.192965 19 6 0 1.559317 10.217572 4.182298 20 6 0 2.589768 9.395654 4.384924 21 6 0 3.040273 7.614718 6.291613 22 6 0 2.291235 6.927551 7.363597 23 6 0 1.091188 5.481714 8.896186 24 6 0 1.333748 6.743513 9.357613 25 6 0 0.942744 7.293567 10.668699 26 6 0 0.245946 6.522748 11.606119 27 6 0 -0.114210 7.052565 12.832135 28 6 0 0.220544 8.374468 13.142561 29 6 0 0.916329 9.154798 12.215259 30 6 0 1.271354 8.614207 10.991357 31 6 0 -0.150190 8.927965 14.412052 32 1 0 4.411176 5.520661 0.476198 33 1 0 5.924893 8.892589 2.399252 34 1 0 0.837914 6.466496 4.696104 35 1 0 -0.579270 10.398115 4.428285 36 1 0 3.647468 8.419865 6.691298 37 1 0 0.581981 4.666749 9.388055 38 1 0 -0.021391 5.496657 11.382598 39 1 0 -0.653797 6.447326 13.551140 40 1 0 1.175603 10.179244 12.456125 41 1 0 1.810255 9.212278 10.267661 42 1 0 5.279378 8.256038 4.810998 43 1 0 5.595639 6.521799 5.015370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246687 0.000000 3 F 5.951428 5.292617 0.000000 4 O 2.845903 4.923245 4.201615 0.000000 5 H 3.744584 5.125975 4.313441 0.981540 0.000000 6 N 7.596865 7.039986 4.062202 4.797274 4.075820 7 N 5.585470 6.053604 4.041085 2.739921 1.910490 8 N 5.634123 6.203297 2.977524 2.938953 2.485961 9 N 2.562880 5.662608 5.324176 4.204220 5.168006 10 N 9.352100 11.780181 12.252533 11.749575 12.726807 11 C 6.837411 6.567954 4.513245 4.002399 3.132936 12 C 6.900931 6.793338 3.015171 4.232011 3.728549 13 C 4.671340 6.139576 2.757838 2.414668 2.476552 14 C 3.356299 4.910816 2.959192 1.379046 1.913800 15 C 3.720036 3.692053 2.415368 2.486032 2.958761 16 C 3.617985 2.337407 3.603053 2.806887 3.189796 17 C 4.739967 1.344683 3.989207 4.125056 4.395920 18 C 5.670200 2.401868 3.558765 5.043544 5.340711 19 C 5.856428 3.583570 2.339762 4.857474 5.125915 20 C 5.130306 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046269 4.662186 2.909038 3.875535 23 C 1.714952 6.074924 7.057901 4.514583 5.441577 24 C 2.543167 6.206887 6.648841 4.946413 5.920720 25 C 3.989188 7.223362 7.694780 6.401065 7.377735 26 C 4.705632 8.067620 9.028226 7.372825 8.335996 27 C 6.079493 9.153543 10.067863 8.703480 9.673114 28 C 6.767466 9.479587 9.956487 9.170769 10.148325 29 C 6.299385 8.779666 8.771150 8.418771 9.386802 30 C 4.984024 7.641920 7.562212 7.035097 8.002602 31 C 8.196991 10.736061 11.210947 10.596833 11.574255 32 H 7.352593 6.859493 5.487614 4.584222 3.633385 33 H 7.406396 7.252387 2.738025 4.923513 4.573565 34 H 3.017611 2.587213 4.482713 2.439741 2.839417 35 H 6.320940 2.660752 4.490154 6.026352 6.368006 36 H 3.733768 5.619685 3.027368 3.327139 4.060394 37 H 2.444654 6.690341 8.095196 5.282464 6.154374 38 H 4.431441 8.050274 9.367167 7.234409 8.165441 39 H 6.775356 9.894435 11.080564 9.497886 10.455001 40 H 7.123134 9.273573 8.911483 9.030933 9.981060 41 H 4.918591 7.251467 6.640961 6.581440 7.521562 42 H 5.267242 6.497879 2.223771 3.351855 3.512671 43 H 4.666102 6.966667 3.798409 2.601151 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197527 6.630579 6.149551 0.000000 10 N 15.698476 14.237284 13.665090 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602473 13 C 3.608941 2.433207 1.453658 4.892452 12.324093 14 C 4.483131 2.890241 2.442484 3.774873 11.368316 15 C 4.964120 3.795434 3.314840 3.603990 10.971366 16 C 5.586576 4.289014 4.231400 4.024114 11.127857 17 C 6.166744 5.234499 5.155163 4.838898 11.390941 18 C 6.429933 5.897546 5.521065 5.127270 11.275244 19 C 5.686902 5.398747 4.754086 5.073502 11.463684 20 C 4.801854 4.315370 3.553542 4.521873 11.462445 21 C 5.792669 4.353044 3.768610 2.409316 9.945624 22 C 7.090482 5.402154 5.044618 1.299112 8.870251 23 C 9.187231 7.247504 7.169138 2.303219 7.766135 24 C 9.309887 7.570370 7.251773 1.377656 6.860268 25 C 10.640893 8.983584 8.579216 2.458635 5.385824 26 C 11.817113 10.045028 9.752163 3.743095 4.826384 27 C 13.052005 11.345063 10.983968 4.878479 3.505833 28 C 13.232557 11.694448 11.182895 5.072188 2.591202 29 C 12.202180 10.805750 10.184559 4.219985 3.506254 30 C 10.875090 9.433778 8.845832 2.835835 4.827424 31 C 14.591541 13.099016 12.550811 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195922 33 H 2.149227 3.226972 2.128932 7.345491 14.520651 34 H 5.902492 4.280711 4.497705 4.100760 11.201985 35 H 7.461632 6.978960 6.604419 5.587459 11.057062 36 H 6.046038 4.896156 4.044030 2.566958 9.704897 37 H 10.040503 8.017501 8.055492 3.346295 7.734352 38 H 11.857102 9.960839 9.809834 4.102908 5.626898 39 H 13.959927 12.182704 11.890829 5.843226 3.488354 40 H 12.521305 11.278894 10.552406 4.848579 3.489119 41 H 10.100297 8.806518 8.111293 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954367 12.123702 43 H 4.151340 2.778085 2.083250 5.079790 12.381195 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611938 1.516220 0.000000 15 C 4.719888 4.143925 2.696114 1.568246 0.000000 16 C 5.115319 5.056904 3.898078 2.589621 1.478262 17 C 5.832455 5.738402 4.983891 3.819809 2.449376 18 C 6.394710 5.870147 5.300775 4.368356 2.816526 19 C 5.872707 4.960480 4.503156 3.885030 2.437971 20 C 4.941527 3.921287 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594246 1.467275 1.580479 22 C 6.622864 6.176822 3.871144 2.617058 2.687349 23 C 8.502968 8.397657 6.064550 4.789326 4.902379 24 C 8.808653 8.382628 6.024777 4.833239 4.740567 25 C 10.211015 9.655028 7.301652 6.185092 5.972352 26 C 11.292111 10.882315 8.499742 7.339220 7.180903 27 C 12.584744 12.072600 9.697708 8.585133 8.354445 28 C 12.902697 12.175452 9.859659 8.844163 8.507151 29 C 11.977337 11.100027 8.855455 7.920875 7.522328 30 C 10.613430 9.796976 7.528741 6.552883 6.197257 31 C 14.299127 13.510749 11.216139 10.236595 9.862501 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879903 4.054635 4.431415 34 H 5.195348 5.483975 4.174865 2.766702 2.218418 35 H 7.450249 6.917083 6.345494 5.378436 3.813959 36 H 5.972807 4.902194 2.750792 2.174797 2.208852 37 H 9.268310 9.315185 7.001916 5.728461 5.882161 38 H 11.217548 11.003632 8.618973 7.404102 7.349510 39 H 13.432455 13.013860 10.621764 9.482101 9.286597 40 H 12.407602 11.373423 9.224073 8.393341 7.923997 41 H 9.942220 8.981096 6.797775 5.919257 5.502471 42 H 4.148756 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180740 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647669 22 C 3.118377 4.179780 4.712358 4.634718 3.879839 23 C 4.785094 5.671174 6.420940 6.698376 6.157610 24 C 4.861558 5.630323 6.081344 6.237295 5.773999 25 C 6.106595 6.701560 6.967115 7.141665 6.827686 26 C 7.154007 7.720902 8.096403 8.395820 8.117435 27 C 8.358944 8.824559 9.067564 9.361498 9.173709 28 C 8.657213 9.038024 9.059176 9.245305 9.129746 29 C 7.821933 8.191505 8.071265 8.128430 8.010777 30 C 6.520655 6.991328 6.967582 7.001214 6.781876 31 C 10.016623 10.325718 10.263548 10.451478 10.405259 32 H 5.662572 6.310547 6.998011 6.627915 5.797520 33 H 5.513420 6.102374 5.985141 4.898274 3.913953 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397463 4.404467 3.726554 2.718502 37 H 5.621055 6.457004 7.293886 7.672466 7.171128 38 H 7.188957 7.816347 8.373309 8.753857 8.425424 39 H 9.205879 9.663611 9.977316 10.338657 10.160357 40 H 8.326139 8.617680 8.320824 8.282809 8.231535 41 H 5.995442 6.455618 6.289002 6.172943 5.936991 42 H 4.304844 5.236587 5.258577 4.252262 2.951993 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342327 9.050970 9.478685 10.911476 33 H 5.010436 6.458295 8.786862 8.609061 9.785829 34 H 2.952025 3.072496 4.321416 4.695983 6.030500 35 H 4.931570 5.375935 6.850078 6.427598 7.134249 36 H 1.084756 2.125642 4.475358 3.908028 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759909 4.148449 6.475073 6.207046 7.351558 43 H 3.058294 4.074051 6.035942 6.088345 7.362417 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247454 13.643401 12.776011 11.401627 33 H 11.073978 12.194323 12.174841 11.023088 9.775336 34 H 6.935553 8.212491 8.681253 7.985662 6.665639 35 H 8.198826 9.057244 8.981840 8.026183 7.048479 36 H 6.270954 7.330048 7.305112 6.205915 4.916726 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632114 9.740521 9.747859 8.641009 7.374915 43 H 8.488650 9.694632 9.918431 8.981482 7.667466 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071486 5.609850 6.085952 0.000000 35 H 10.100548 8.019545 6.977659 4.187812 0.000000 36 H 8.619189 6.900443 4.881782 3.961066 5.186522 37 H 6.628317 9.737201 9.759498 5.031798 7.667880 38 H 4.579088 11.772757 11.295626 6.810888 8.526312 39 H 2.673641 14.052287 13.176611 8.979823 9.941869 40 H 2.673776 13.254810 11.196068 8.609092 8.220322 41 H 4.593491 10.782652 8.885061 6.287051 6.419840 42 H 11.050427 5.198707 2.576511 4.789808 6.249697 43 H 11.273944 4.796802 3.545861 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634302 2.242992 0.000000 39 H 8.333619 4.693494 2.450771 0.000000 40 H 6.514503 6.336643 4.950947 4.298020 0.000000 41 H 4.098004 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476495 8.882469 10.717466 8.887499 43 H 3.194802 6.906399 8.552400 10.579242 9.395661 41 42 43 41 H 0.000000 42 H 6.536388 0.000000 43 H 7.011017 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202519 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4400579838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000009 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2851 1855. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 -0.000000062 -0.000000568 2 9 0.000000650 0.000001902 -0.000000476 3 9 0.000001411 -0.000000124 0.000000676 4 8 -0.000000534 -0.000000110 -0.000000164 5 1 -0.000000367 0.000000082 -0.000000264 6 7 0.000000879 -0.000000083 0.000000242 7 7 0.000000222 0.000000140 0.000000203 8 7 0.000000380 -0.000000523 0.000000186 9 7 -0.000000472 -0.000000324 0.000000151 10 7 -0.000000664 -0.000000588 -0.000000069 11 6 0.000000287 -0.000000059 0.000000190 12 6 0.000000833 -0.000000418 0.000001064 13 6 0.000000340 -0.000000695 0.000000191 14 6 0.000000193 0.000000025 0.000000031 15 6 0.000000526 0.000000155 -0.000000042 16 6 0.000000199 0.000000818 -0.000000205 17 6 0.000000758 0.000001607 -0.000000158 18 6 0.000001386 0.000001194 0.000000062 19 6 0.000001371 0.000000583 0.000000455 20 6 0.000001066 0.000000604 0.000000425 21 6 0.000000181 -0.000000295 0.000000323 22 6 -0.000000398 -0.000000060 0.000000050 23 6 -0.000001195 0.000000111 -0.000000461 24 6 -0.000000549 -0.000000018 -0.000000501 25 6 -0.000000728 -0.000000291 -0.000000277 26 6 -0.000001226 -0.000000099 -0.000000524 27 6 -0.000001217 -0.000000298 -0.000000557 28 6 -0.000000678 -0.000000393 -0.000000159 29 6 -0.000000153 -0.000000557 0.000000064 30 6 -0.000000196 -0.000000431 0.000000066 31 6 -0.000000676 -0.000000510 -0.000000084 32 1 0.000000203 0.000000334 -0.000000086 33 1 0.000001259 -0.000000614 0.000000784 34 1 -0.000000077 0.000000895 -0.000000403 35 1 0.000001539 0.000001568 0.000000090 36 1 0.000000407 -0.000000498 0.000000357 37 1 -0.000001555 0.000000160 -0.000000844 38 1 -0.000001589 0.000000030 -0.000000765 39 1 -0.000001565 -0.000000146 -0.000000674 40 1 0.000000175 -0.000000663 0.000000359 41 1 0.000000127 -0.000000527 0.000000296 42 1 0.000000621 -0.000000846 0.000000655 43 1 -0.000000180 -0.000000975 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000072 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 34 DE= -6.82D-12 DEPred=-1.02D-11 R= 6.67D-01 Trust test= 6.67D-01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00015 0.00184 0.00331 0.00457 0.01023 Eigenvalues --- 0.01216 0.01508 0.01543 0.01550 0.01804 Eigenvalues --- 0.01851 0.01899 0.01930 0.02044 0.02102 Eigenvalues --- 0.02119 0.02170 0.02178 0.02206 0.02214 Eigenvalues --- 0.02222 0.02235 0.02245 0.02248 0.02393 Eigenvalues --- 0.02432 0.02474 0.02534 0.02583 0.02609 Eigenvalues --- 0.02902 0.03519 0.04233 0.05099 0.05374 Eigenvalues --- 0.05695 0.05818 0.06055 0.06559 0.07389 Eigenvalues --- 0.08232 0.08622 0.09206 0.10100 0.12429 Eigenvalues --- 0.13070 0.15083 0.15844 0.15887 0.15985 Eigenvalues --- 0.16000 0.16005 0.16010 0.16027 0.16172 Eigenvalues --- 0.16481 0.17744 0.19579 0.20819 0.21248 Eigenvalues --- 0.22032 0.22482 0.22866 0.22955 0.23944 Eigenvalues --- 0.24086 0.24182 0.24393 0.24497 0.24988 Eigenvalues --- 0.25082 0.25811 0.25931 0.26493 0.28556 Eigenvalues --- 0.29294 0.30117 0.30803 0.31858 0.32461 Eigenvalues --- 0.33264 0.33837 0.34410 0.35003 0.35102 Eigenvalues --- 0.35266 0.35337 0.35405 0.35420 0.35476 Eigenvalues --- 0.35519 0.35618 0.35761 0.35845 0.35974 Eigenvalues --- 0.36037 0.36482 0.36742 0.40465 0.42224 Eigenvalues --- 0.42760 0.43743 0.44400 0.46036 0.46520 Eigenvalues --- 0.46922 0.47836 0.48356 0.49465 0.50175 Eigenvalues --- 0.50784 0.51612 0.52000 0.52452 0.53536 Eigenvalues --- 0.55129 0.56433 0.57312 0.59029 0.60874 Eigenvalues --- 0.65030 0.67517 1.35580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.06770559D-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: 0.45869 0.54131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77534 0.00000 -0.00000 0.00000 0.00000 2.77534 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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1.79679 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 -0.00000 0.00000 0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 -0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 -0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 -0.00000 0.00000 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3.04150 D55 -2.52227 -0.00000 -0.00000 0.00001 0.00001 -2.52226 D56 0.48998 -0.00000 -0.00000 0.00001 0.00000 0.48998 D57 1.18967 0.00000 -0.00000 0.00001 0.00001 1.18968 D58 -2.08127 -0.00000 -0.00000 0.00001 0.00001 -2.08127 D59 -0.21534 -0.00000 -0.00000 0.00000 0.00000 -0.21533 D60 -2.56699 -0.00000 -0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 -0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 -0.00000 0.00000 0.00000 -2.84947 D68 0.46768 0.00000 -0.00000 0.00000 0.00000 0.46769 D69 0.48373 -0.00000 -0.00000 0.00000 0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 -0.00000 -0.00000 -0.25662 D72 2.69707 0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 -0.00000 0.00000 -0.00001 -0.00001 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09039 -0.00000 0.00000 -0.00001 -0.00001 -0.09040 D76 3.02404 0.00000 0.00000 -0.00000 -0.00000 3.02404 D77 1.24877 -0.00000 0.00000 -0.00001 -0.00001 1.24876 D78 -1.91999 -0.00000 0.00000 -0.00001 -0.00001 -1.91999 D79 -2.68709 -0.00000 0.00000 -0.00001 -0.00001 -2.68709 D80 0.42735 -0.00000 0.00000 -0.00001 -0.00000 0.42734 D81 0.00528 0.00000 -0.00000 0.00000 0.00000 0.00529 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13986 0.00000 -0.00000 0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14023 -0.00000 -0.00001 0.00000 -0.00001 3.14022 D86 -0.00138 -0.00000 -0.00001 -0.00000 -0.00001 -0.00138 D87 -0.00213 -0.00000 -0.00001 0.00000 -0.00000 -0.00214 D88 3.13945 -0.00000 -0.00001 0.00000 -0.00001 3.13944 D89 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D90 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.601576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734425 5.275631 7.319850 2 9 0 -1.123723 7.877719 3.771928 3 9 0 3.834724 9.718650 3.963089 4 8 0 3.139295 5.677177 4.877666 5 1 0 3.376071 5.429668 3.957831 6 7 0 5.317203 7.407692 0.969229 7 7 0 4.494023 6.002651 2.518440 8 7 0 4.996597 7.113345 3.109814 9 7 0 2.017295 7.547425 8.471932 10 7 0 -0.449322 9.374758 15.437127 11 6 0 4.706622 6.229369 1.236544 12 6 0 5.477601 7.936982 2.169247 13 6 0 4.934301 7.259676 4.554746 14 6 0 3.530821 6.986916 5.059493 15 6 0 2.381025 8.044349 4.920943 16 6 0 1.044941 7.519969 4.567154 17 6 0 0.091331 8.347341 4.105501 18 6 0 0.283885 9.777808 4.192968 19 6 0 1.559309 10.217569 4.182298 20 6 0 2.589763 9.395654 4.384919 21 6 0 3.040269 7.614722 6.291611 22 6 0 2.291231 6.927554 7.363595 23 6 0 1.091181 5.481718 8.896183 24 6 0 1.333745 6.743516 9.357611 25 6 0 0.942743 7.293568 10.668699 26 6 0 0.245939 6.522751 11.606115 27 6 0 -0.114214 7.052566 12.832133 28 6 0 0.220549 8.374467 13.142564 29 6 0 0.916339 9.154794 12.215264 30 6 0 1.271362 8.614205 10.991361 31 6 0 -0.150182 8.927961 14.412057 32 1 0 4.411187 5.520655 0.476202 33 1 0 5.924901 8.892588 2.399252 34 1 0 0.837915 6.466492 4.696097 35 1 0 -0.579277 10.398110 4.428294 36 1 0 3.647461 8.419871 6.691296 37 1 0 0.581974 4.666753 9.388051 38 1 0 -0.021405 5.496663 11.382591 39 1 0 -0.653805 6.447329 13.551135 40 1 0 1.175620 10.179238 12.456133 41 1 0 1.810267 9.212275 10.267667 42 1 0 5.279374 8.256045 4.810997 43 1 0 5.595639 6.521808 5.015375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246677 0.000000 3 F 5.951430 5.292614 0.000000 4 O 2.845903 4.923247 4.201616 0.000000 5 H 3.744583 5.125979 4.313439 0.981540 0.000000 6 N 7.596866 7.039999 4.062200 4.797275 4.075821 7 N 5.585470 6.053609 4.041081 2.739921 1.910489 8 N 5.634124 6.203303 2.977523 2.938953 2.485961 9 N 2.562880 5.662608 5.324184 4.204219 5.168006 10 N 9.352100 11.780187 12.252545 11.749574 12.726807 11 C 6.837411 6.567964 4.513240 4.002399 3.132936 12 C 6.900932 6.793348 3.015171 4.232012 3.728550 13 C 4.671342 6.139579 2.757839 2.414669 2.476553 14 C 3.356300 4.910818 2.959194 1.379047 1.913800 15 C 3.720033 3.692053 2.415369 2.486031 2.958760 16 C 3.617980 2.337407 3.603051 2.806888 3.189797 17 C 4.739958 1.344683 3.989206 4.125057 4.395923 18 C 5.670190 2.401868 3.558765 5.043545 5.340714 19 C 5.856420 3.583568 2.339762 4.857474 5.125915 20 C 5.130303 4.058307 1.353586 3.791023 4.065677 21 C 2.869468 4.874095 3.237235 2.400651 3.214616 22 C 1.743788 5.046266 4.662191 2.909038 3.875535 23 C 1.714952 6.074916 7.057906 4.514583 5.441577 24 C 2.543167 6.206885 6.648848 4.946413 5.920720 25 C 3.989188 7.223362 7.694789 6.401064 7.377734 26 C 4.705632 8.067615 9.028233 7.372824 8.335995 27 C 6.079492 9.153540 10.067872 8.703480 9.673114 28 C 6.767466 9.479591 9.956497 9.170768 10.148324 29 C 6.299385 8.779675 8.771162 8.418770 9.386802 30 C 4.984024 7.641927 7.562224 7.035096 8.002601 31 C 8.196990 10.736067 11.210958 10.596833 11.574254 32 H 7.352592 6.859503 5.487609 4.584222 3.633384 33 H 7.406399 7.252399 2.738030 4.923515 4.573567 34 H 3.017608 2.587213 4.482711 2.439741 2.839415 35 H 6.320926 2.660753 4.490155 6.026352 6.368008 36 H 3.733769 5.619683 3.027376 3.327139 4.060394 37 H 2.444654 6.690332 8.095200 5.282464 6.154373 38 H 4.431440 8.050262 9.367172 7.234409 8.165440 39 H 6.775355 9.894430 11.080572 9.497885 10.455001 40 H 7.123134 9.273586 8.911497 9.030933 9.981060 41 H 4.918591 7.251479 6.640974 6.581439 7.521562 42 H 5.267245 6.497880 2.223775 3.351856 3.512671 43 H 4.666105 6.966669 3.798411 2.601152 2.690288 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197529 6.630579 6.149551 0.000000 10 N 15.698479 14.237283 13.665089 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431584 12 C 1.321332 2.197953 1.339556 7.200648 14.602475 13 C 3.608941 2.433207 1.453658 4.892451 12.324089 14 C 4.483133 2.890240 2.442485 3.774874 11.368316 15 C 4.964123 3.795433 3.314841 3.603993 10.971371 16 C 5.586582 4.289015 4.231402 4.024117 11.127865 17 C 6.166757 5.234504 5.155169 4.838897 11.390945 18 C 6.429948 5.897552 5.521072 5.127266 11.275245 19 C 5.686914 5.398750 4.754090 5.073498 11.463686 20 C 4.801860 4.315370 3.553544 4.521875 11.462451 21 C 5.792672 4.353044 3.768611 2.409316 9.945624 22 C 7.090484 5.402154 5.044618 1.299112 8.870251 23 C 9.187233 7.247503 7.169138 2.303219 7.766135 24 C 9.309889 7.570369 7.251774 1.377656 6.860268 25 C 10.640895 8.983583 8.579216 2.458635 5.385824 26 C 11.817115 10.045026 9.752163 3.743095 4.826384 27 C 13.052008 11.345061 10.983968 4.878479 3.505833 28 C 13.232559 11.694447 11.182894 5.072188 2.591202 29 C 12.202183 10.805749 10.184558 4.219985 3.506254 30 C 10.875093 9.433777 8.845832 2.835835 4.827424 31 C 14.591544 13.099015 12.550811 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195923 33 H 2.149227 3.226972 2.128932 7.345495 14.520654 34 H 5.902494 4.280708 4.497704 4.100767 11.201996 35 H 7.461650 6.978967 6.604426 5.587450 11.057058 36 H 6.046040 4.896156 4.044031 2.566958 9.704895 37 H 10.040504 8.017500 8.055493 3.346295 7.734352 38 H 11.857103 9.960838 9.809834 4.102908 5.626899 39 H 13.959929 12.182702 11.890829 5.843226 3.488354 40 H 12.521308 11.278893 10.552405 4.848579 3.489118 41 H 10.100301 8.806517 8.111292 2.457488 5.644064 42 H 3.934504 3.309135 2.068756 4.954366 12.123700 43 H 4.151339 2.778086 2.083250 5.079786 12.381187 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611939 1.516220 0.000000 15 C 4.719889 4.143929 2.696113 1.568244 0.000000 16 C 5.115322 5.056910 3.898079 2.589622 1.478263 17 C 5.832464 5.738413 4.983893 3.819810 2.449377 18 C 6.394721 5.870160 5.300777 4.368356 2.816527 19 C 5.872715 4.960491 4.503156 3.885028 2.437970 20 C 4.941530 3.921293 3.176177 2.672575 1.468645 21 C 5.499967 4.799826 2.594246 1.467275 1.580480 22 C 6.622865 6.176824 3.871144 2.617058 2.687349 23 C 8.502968 8.397659 6.064551 4.789327 4.902378 24 C 8.808654 8.382630 6.024777 4.833239 4.740568 25 C 10.211016 9.655030 7.301650 6.185092 5.972355 26 C 11.292111 10.882317 8.499741 7.339221 7.180904 27 C 12.584744 12.072602 9.697707 8.585133 8.354447 28 C 12.902698 12.175454 9.859657 8.844163 8.507155 29 C 11.977339 11.100029 8.855451 7.920875 7.522334 30 C 10.613431 9.796978 7.528737 6.552883 6.197263 31 C 14.299129 13.510750 11.216136 10.236595 9.862506 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879903 4.054638 4.431421 34 H 5.195347 5.483977 4.174865 2.766702 2.218418 35 H 7.450262 6.917097 6.345494 5.378434 3.813958 36 H 5.972809 4.902196 2.750792 2.174798 2.208853 37 H 9.268309 9.315187 7.001917 5.728461 5.882159 38 H 11.217548 11.003633 8.618974 7.404103 7.349509 39 H 13.432455 13.013862 10.621764 9.482101 9.286598 40 H 12.407604 11.373425 9.224069 8.393341 7.924005 41 H 9.942222 8.981098 6.797771 5.919256 5.502479 42 H 4.148756 2.668322 1.085123 2.174828 2.908148 43 H 3.892998 3.180738 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773037 2.378783 1.349152 0.000000 20 C 2.436776 2.723820 2.345199 1.333579 0.000000 21 C 2.638951 3.743267 4.084226 3.662958 2.647669 22 C 3.118378 4.179777 4.712352 4.634713 3.879839 23 C 4.785091 5.671167 6.420930 6.698368 6.157609 24 C 4.861560 5.630320 6.081338 6.237290 5.774000 25 C 6.106599 6.701560 6.967111 7.141661 6.827688 26 C 7.154008 7.720897 8.096394 8.395814 8.117436 27 C 8.358946 8.824556 9.067557 9.361493 9.173711 28 C 8.657219 9.038027 9.059175 9.245305 9.129750 29 C 7.821942 8.191512 8.071269 8.128434 8.010784 30 C 6.520664 6.991334 6.967585 7.001216 6.781882 31 C 10.016629 10.325722 10.263549 10.451479 10.405264 32 H 5.662575 6.310556 6.998022 6.627922 5.797523 33 H 5.513428 6.102386 5.985156 4.898288 3.913962 34 H 1.081343 2.108029 3.394835 3.854216 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324096 36 H 3.477774 4.397461 4.404462 3.726550 2.718503 37 H 5.621052 6.456996 7.293876 7.672458 7.171126 38 H 7.188953 7.816336 8.373296 8.753847 8.425423 39 H 9.205880 9.663606 9.977307 10.338651 10.160358 40 H 8.326151 8.617691 8.320832 8.282816 8.231544 41 H 5.995454 6.455628 6.289009 6.172950 5.936999 42 H 4.304844 5.236587 5.258577 4.252260 2.951992 43 H 4.680393 5.870081 6.284316 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588327 2.539024 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342327 9.050969 9.478685 10.911476 33 H 5.010440 6.458298 8.786865 8.609064 9.785832 34 H 2.952027 3.072500 4.321417 4.695988 6.030507 35 H 4.931563 5.375925 6.850063 6.427587 7.134239 36 H 1.084756 2.125642 4.475359 3.908028 4.940019 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932171 6.144264 5.894664 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475074 6.207046 7.351557 43 H 3.058293 4.074050 6.035942 6.088342 7.362413 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247454 13.643402 12.776013 11.401628 33 H 11.073982 12.194326 12.174844 11.023091 9.775340 34 H 6.935557 8.212497 8.681262 7.985674 6.665651 35 H 8.198811 9.057231 8.981834 8.026182 7.048477 36 H 6.270954 7.330047 7.305111 6.205913 4.916724 37 H 2.911607 4.247174 5.289058 5.314833 4.316044 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632114 9.740521 9.747857 8.641005 7.374912 43 H 8.488648 9.694629 9.918424 8.981473 7.667458 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071496 5.609848 6.085956 0.000000 35 H 10.100543 8.019559 6.977675 4.187812 0.000000 36 H 8.619187 6.900444 4.881786 3.961068 5.186514 37 H 6.628317 9.737201 9.759501 5.031799 7.667864 38 H 4.579089 11.772756 11.295630 6.810889 8.526291 39 H 2.673641 14.052287 13.176615 8.979828 9.941854 40 H 2.673776 13.254812 11.196071 8.609106 8.220327 41 H 4.593491 10.782654 8.885064 6.287065 6.419844 42 H 11.050424 5.198707 2.576511 4.789808 6.249695 43 H 11.273937 4.796804 3.545858 4.768746 7.314367 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634303 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514501 6.336643 4.950947 4.298020 0.000000 41 H 4.098001 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476497 8.882471 10.717466 8.887495 43 H 3.194801 6.906400 8.552400 10.579240 9.395651 41 42 43 41 H 0.000000 42 H 6.536384 0.000000 43 H 7.011007 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202517 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4399167735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2464 1665. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000911 0.000000218 -0.000000486 2 9 0.000000510 0.000001876 -0.000000493 3 9 0.000001244 -0.000000083 0.000000772 4 8 -0.000000439 0.000000001 -0.000000192 5 1 -0.000000387 0.000000082 -0.000000230 6 7 0.000000756 -0.000000163 0.000000567 7 7 0.000000060 -0.000000299 0.000000064 8 7 0.000000473 -0.000000349 0.000000405 9 7 -0.000000216 -0.000000225 -0.000000193 10 7 -0.000000668 -0.000000621 -0.000000133 11 6 0.000000452 0.000000263 0.000000067 12 6 0.000000940 -0.000000394 0.000000422 13 6 0.000000178 -0.000000666 0.000000511 14 6 0.000000008 -0.000000053 0.000000192 15 6 0.000000355 0.000000392 -0.000000067 16 6 0.000000489 0.000000848 -0.000000110 17 6 0.000000856 0.000001486 -0.000000161 18 6 0.000001220 0.000001067 0.000000150 19 6 0.000001643 0.000001000 0.000000373 20 6 0.000001143 0.000000063 0.000000403 21 6 0.000000137 -0.000000389 0.000000298 22 6 -0.000000274 -0.000000132 -0.000000274 23 6 -0.000001142 -0.000000049 -0.000000583 24 6 -0.000000818 -0.000000168 -0.000000210 25 6 -0.000000730 -0.000000212 -0.000000216 26 6 -0.000001170 -0.000000159 -0.000000452 27 6 -0.000001138 -0.000000203 -0.000000470 28 6 -0.000000705 -0.000000436 -0.000000173 29 6 -0.000000277 -0.000000530 0.000000129 30 6 -0.000000263 -0.000000395 0.000000060 31 6 -0.000000651 -0.000000493 -0.000000085 32 1 0.000000205 0.000000357 0.000000001 33 1 0.000001232 -0.000000642 0.000000853 34 1 -0.000000093 0.000001026 -0.000000416 35 1 0.000001506 0.000001608 0.000000051 36 1 0.000000337 -0.000000564 0.000000334 37 1 -0.000001570 0.000000141 -0.000000806 38 1 -0.000001531 -0.000000001 -0.000000747 39 1 -0.000001507 -0.000000155 -0.000000671 40 1 0.000000121 -0.000000670 0.000000326 41 1 0.000000106 -0.000000490 0.000000240 42 1 0.000000611 -0.000000851 0.000000617 43 1 -0.000000091 -0.000001038 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000056 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 DE= 2.27D-11 DEPred=-5.60D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00020 0.00206 0.00268 0.00377 0.00961 Eigenvalues --- 0.01249 0.01495 0.01500 0.01558 0.01804 Eigenvalues --- 0.01851 0.01898 0.01935 0.02036 0.02096 Eigenvalues --- 0.02119 0.02170 0.02176 0.02200 0.02206 Eigenvalues --- 0.02217 0.02231 0.02237 0.02253 0.02370 Eigenvalues --- 0.02427 0.02471 0.02532 0.02582 0.02608 Eigenvalues --- 0.02855 0.03569 0.04428 0.05123 0.05412 Eigenvalues --- 0.05701 0.05813 0.06089 0.06607 0.07392 Eigenvalues --- 0.08205 0.08621 0.09175 0.10300 0.12569 Eigenvalues --- 0.12957 0.15016 0.15791 0.15878 0.15981 Eigenvalues --- 0.15989 0.16001 0.16004 0.16013 0.16170 Eigenvalues --- 0.16501 0.17787 0.19627 0.20593 0.21247 Eigenvalues --- 0.22020 0.22286 0.22846 0.22943 0.23940 Eigenvalues --- 0.24102 0.24153 0.24374 0.24405 0.24990 Eigenvalues --- 0.25087 0.25793 0.25942 0.26496 0.28498 Eigenvalues --- 0.29349 0.30058 0.30530 0.31947 0.32461 Eigenvalues --- 0.33239 0.33848 0.34431 0.35001 0.35082 Eigenvalues --- 0.35273 0.35335 0.35397 0.35419 0.35475 Eigenvalues --- 0.35507 0.35621 0.35760 0.35827 0.35960 Eigenvalues --- 0.35999 0.36353 0.36786 0.40444 0.42212 Eigenvalues --- 0.42758 0.43391 0.44148 0.46031 0.46541 Eigenvalues --- 0.46926 0.47852 0.48322 0.49498 0.50186 Eigenvalues --- 0.50896 0.51485 0.51959 0.52247 0.53338 Eigenvalues --- 0.54882 0.56436 0.56862 0.58878 0.60826 Eigenvalues --- 0.65017 0.67394 1.34024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.82691529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70140 0.29860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00001 2.96356 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77534 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 -0.00000 -0.00000 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2.12748 -0.00000 -0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 -0.00000 -0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 -0.00000 -0.00000 -0.00000 -0.00000 2.11328 A43 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A44 2.18932 -0.00000 -0.00000 -0.00000 -0.00000 2.18932 A45 2.02623 -0.00000 -0.00000 -0.00000 -0.00000 2.02623 A46 2.14630 0.00000 -0.00000 -0.00000 -0.00000 2.14630 A47 1.92971 -0.00000 -0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 0.00000 0.00000 0.00000 0.00000 1.94089 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 -0.00000 0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 0.00000 -0.00000 0.00000 0.00000 2.09908 A52 1.93380 -0.00000 0.00000 0.00000 0.00000 1.93380 A53 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10018 A54 2.24918 0.00000 -0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 -0.00000 -0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A57 2.21199 0.00000 0.00000 -0.00000 0.00000 2.21199 A58 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 -0.00000 0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 0.00000 -0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 -0.00000 -0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 -0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 -0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 -0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 0.00000 -0.00000 0.00000 0.00000 2.07648 A75 2.09786 0.00000 -0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 A77 3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 -0.00000 -0.00000 -0.00000 0.00916 D2 3.12509 -0.00000 -0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14014 0.00000 -0.00000 -0.00000 -0.00000 3.14014 D5 -0.81327 0.00000 0.00000 0.00000 0.00001 -0.81327 D6 1.73323 -0.00000 0.00000 0.00000 0.00000 1.73323 D7 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 D8 -0.00819 0.00000 0.00000 -0.00000 0.00000 -0.00819 D9 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13400 D10 0.00767 -0.00000 -0.00000 -0.00000 -0.00000 0.00767 D11 -3.13197 0.00000 0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D13 3.12647 -0.00000 -0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D17 3.13469 -0.00000 -0.00000 -0.00000 -0.00000 3.13469 D18 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-0.00001 3.04148 D55 -2.52226 -0.00000 -0.00000 -0.00001 -0.00002 -2.52228 D56 0.48998 -0.00000 -0.00000 -0.00001 -0.00001 0.48997 D57 1.18968 -0.00000 -0.00000 -0.00002 -0.00002 1.18965 D58 -2.08127 -0.00000 -0.00000 -0.00001 -0.00002 -2.08128 D59 -0.21533 0.00000 -0.00000 -0.00000 -0.00001 -0.21534 D60 -2.56699 0.00000 -0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 0.00000 -0.00000 -0.00000 -0.00000 2.92290 D67 -2.84947 -0.00000 -0.00000 -0.00000 -0.00001 -2.84948 D68 0.46769 -0.00000 -0.00000 -0.00001 -0.00001 0.46768 D69 0.48373 -0.00000 -0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 -0.00001 -0.00001 -2.48230 D71 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00001 0.00001 2.69707 D73 2.76796 0.00000 0.00000 0.00001 0.00001 2.76797 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09040 0.00000 0.00000 0.00002 0.00002 -0.09037 D76 3.02404 0.00000 0.00000 0.00002 0.00002 3.02406 D77 1.24876 0.00000 0.00000 0.00002 0.00003 1.24879 D78 -1.91999 0.00000 0.00000 0.00002 0.00002 -1.91997 D79 -2.68709 0.00000 0.00000 0.00002 0.00002 -2.68707 D80 0.42734 0.00000 0.00000 0.00002 0.00002 0.42736 D81 0.00529 -0.00000 -0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D84 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D85 3.14022 0.00000 0.00000 -0.00000 0.00000 3.14022 D86 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D87 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D88 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D93 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.864455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734467 5.275614 7.319867 2 9 0 -1.123713 7.877735 3.771952 3 9 0 3.834747 9.718649 3.963120 4 8 0 3.139295 5.677173 4.877662 5 1 0 3.376065 5.429666 3.957825 6 7 0 5.317160 7.407706 0.969214 7 7 0 4.494005 6.002651 2.518427 8 7 0 4.996586 7.113341 3.109802 9 7 0 2.017307 7.547418 8.471936 10 7 0 -0.449376 9.374775 15.437100 11 6 0 4.706584 6.229380 1.236529 12 6 0 5.477575 7.936986 2.169234 13 6 0 4.934306 7.259662 4.554735 14 6 0 3.530829 6.986908 5.059494 15 6 0 2.381038 8.044350 4.920958 16 6 0 1.044950 7.519977 4.567177 17 6 0 0.091345 8.347352 4.105520 18 6 0 0.283906 9.777817 4.192978 19 6 0 1.559333 10.217576 4.182310 20 6 0 2.589780 9.395654 4.384936 21 6 0 3.040291 7.614711 6.291618 22 6 0 2.291255 6.927543 7.363604 23 6 0 1.091215 5.481704 8.896196 24 6 0 1.333763 6.743508 9.357617 25 6 0 0.942747 7.293565 10.668698 26 6 0 0.245949 6.522745 11.606118 27 6 0 -0.114219 7.052567 12.832128 28 6 0 0.220524 8.374474 13.142550 29 6 0 0.916310 9.154803 12.215248 30 6 0 1.271346 8.614209 10.991352 31 6 0 -0.150222 8.927974 14.412036 32 1 0 4.411139 5.520672 0.476186 33 1 0 5.924876 8.892591 2.399240 34 1 0 0.837917 6.466502 4.696127 35 1 0 -0.579254 10.398125 4.428296 36 1 0 3.647491 8.419854 6.691302 37 1 0 0.582014 4.666736 9.388067 38 1 0 -0.021381 5.496652 11.382600 39 1 0 -0.653807 6.447328 13.551133 40 1 0 1.175575 10.179253 12.456111 41 1 0 1.810247 9.212280 10.267656 42 1 0 5.279389 8.256026 4.810992 43 1 0 5.595644 6.521785 5.015352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246706 0.000000 3 F 5.951427 5.292620 0.000000 4 O 2.845901 4.923241 4.201615 0.000000 5 H 3.744583 5.125972 4.313443 0.981540 0.000000 6 N 7.596861 7.039965 4.062201 4.797272 4.075818 7 N 5.585468 6.053595 4.041088 2.739921 1.910489 8 N 5.634120 6.203289 2.977524 2.938952 2.485959 9 N 2.562880 5.662593 5.324167 4.204221 5.168006 10 N 9.352100 11.780134 12.252518 11.749577 12.726808 11 C 6.837408 6.567938 4.513246 4.002397 3.132934 12 C 6.900926 6.793322 3.015167 4.232009 3.728547 13 C 4.671335 6.139573 2.757835 2.414668 2.476551 14 C 3.356297 4.910815 2.959191 1.379046 1.913800 15 C 3.720043 3.692052 2.415367 2.486033 2.958763 16 C 3.617997 2.337407 3.603055 2.806886 3.189797 17 C 4.739984 1.344683 3.989210 4.125053 4.395918 18 C 5.670220 2.401867 3.558765 5.043542 5.340708 19 C 5.856443 3.583571 2.339761 4.857475 5.125914 20 C 5.130313 4.058307 1.353587 3.791022 4.065677 21 C 2.869468 4.874098 3.237224 2.400651 3.214616 22 C 1.743788 5.046269 4.662181 2.909038 3.875536 23 C 1.714952 6.074928 7.057897 4.514582 5.441577 24 C 2.543167 6.206876 6.648833 4.946413 5.920720 25 C 3.989188 7.223339 7.694769 6.401065 7.377735 26 C 4.705632 8.067597 9.028216 7.372825 8.335996 27 C 6.079492 9.153512 10.067852 8.703481 9.673114 28 C 6.767466 9.479548 9.956473 9.170770 10.148325 29 C 6.299385 8.779627 8.771136 8.418773 9.386803 30 C 4.984024 7.641887 7.562199 7.035098 8.002603 31 C 8.196991 10.736017 11.210932 10.596835 11.574255 32 H 7.352591 6.859476 5.487617 4.584220 3.633383 33 H 7.406391 7.252371 2.738016 4.923511 4.573563 34 H 3.017619 2.587213 4.482717 2.439740 2.839421 35 H 6.320966 2.660749 4.490154 6.026352 6.368004 36 H 3.733765 5.619687 3.027360 3.327139 4.060393 37 H 2.444654 6.690348 8.095192 5.282463 6.154373 38 H 4.431440 8.050258 9.367159 7.234409 8.165440 39 H 6.775356 9.894405 11.080553 9.497886 10.455001 40 H 7.123134 9.273528 8.911467 9.030936 9.981062 41 H 4.918591 7.251434 6.640947 6.581442 7.521563 42 H 5.267237 6.497878 2.223768 3.351855 3.512670 43 H 4.666092 6.966663 3.798406 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630581 6.149553 0.000000 10 N 15.698472 14.237288 13.665097 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431580 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433206 1.453658 4.892458 12.324107 14 C 4.483129 2.890241 2.442484 3.774874 11.368318 15 C 4.964112 3.795434 3.314839 3.603982 10.971350 16 C 5.586566 4.289013 4.231396 4.024099 11.127827 17 C 6.166725 5.234492 5.155155 4.838886 11.390904 18 C 6.429909 5.897536 5.521055 5.127264 11.275213 19 C 5.686881 5.398741 4.754078 5.073498 11.463662 20 C 4.801843 4.315368 3.553538 4.521865 11.462427 21 C 5.792665 4.353044 3.768609 2.409317 9.945625 22 C 7.090478 5.402154 5.044617 1.299112 8.870251 23 C 9.187227 7.247503 7.169136 2.303219 7.766135 24 C 9.309882 7.570371 7.251775 1.377656 6.860268 25 C 10.640889 8.983586 8.579219 2.458635 5.385824 26 C 11.817109 10.045029 9.752165 3.743095 4.826384 27 C 13.052001 11.345064 10.983972 4.878479 3.505833 28 C 13.232553 11.694451 11.182900 5.072188 2.591202 29 C 12.202177 10.805753 10.184565 4.219985 3.506254 30 C 10.875086 9.433781 8.845837 2.835835 4.827424 31 C 14.591537 13.099019 12.550817 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195916 33 H 2.149227 3.226972 2.128932 7.345490 14.520654 34 H 5.902488 4.280714 4.497705 4.100740 11.201950 35 H 7.461605 6.978950 6.604409 5.587458 11.057029 36 H 6.046034 4.896156 4.044029 2.566964 9.704905 37 H 10.040498 8.017499 8.055491 3.346295 7.734352 38 H 11.857097 9.960839 9.809835 4.102908 5.626899 39 H 13.959923 12.182705 11.890832 5.843226 3.488354 40 H 12.521302 11.278898 10.552413 4.848579 3.489118 41 H 10.100294 8.806521 8.111299 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123718 43 H 4.151342 2.778082 2.083250 5.079802 12.381222 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070788 3.611935 1.516220 0.000000 15 C 4.719883 4.143918 2.696115 1.568247 0.000000 16 C 5.115312 5.056895 3.898078 2.589621 1.478261 17 C 5.832440 5.738387 4.983888 3.819808 2.449376 18 C 6.394692 5.870128 5.300773 4.368356 2.816527 19 C 5.872693 4.960463 4.503155 3.885032 2.437973 20 C 4.941520 3.921276 3.176177 2.672576 1.468644 21 C 5.499964 4.799820 2.594247 1.467274 1.580480 22 C 6.622862 6.176819 3.871145 2.617057 2.687348 23 C 8.502965 8.397654 6.064550 4.789325 4.902379 24 C 8.808650 8.382626 6.024782 4.833239 4.740561 25 C 10.211013 9.655027 7.301660 6.185093 5.972343 26 C 11.292108 10.882314 8.499749 7.339221 7.180895 27 C 12.584741 12.072600 9.697718 8.585134 8.354434 28 C 12.902694 12.175453 9.859671 8.844165 8.507137 29 C 11.977335 11.100028 8.855468 7.920877 7.522314 30 C 10.613427 9.796977 7.528752 6.552885 6.197245 31 C 14.299125 13.510750 11.216152 10.236597 9.862486 32 H 1.080591 3.137240 4.464567 4.891984 5.499660 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195347 5.483971 4.174865 2.766701 2.218417 35 H 7.450228 6.917062 6.345494 5.378439 3.813961 36 H 5.972805 4.902190 2.750792 2.174797 2.208852 37 H 9.268307 9.315181 7.001914 5.728459 5.882162 38 H 11.217545 11.003630 8.618978 7.404102 7.349504 39 H 13.432452 13.013860 10.621773 9.482101 9.286586 40 H 12.407600 11.373425 9.224088 8.393344 7.923981 41 H 9.942218 8.981097 6.797788 5.919259 5.502458 42 H 4.148757 2.668323 1.085122 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743271 4.084235 3.662967 2.647670 22 C 3.118374 4.179781 4.712364 4.634723 3.879839 23 C 4.785093 5.671178 6.420950 6.698384 6.157611 24 C 4.861546 5.630314 6.081342 6.237294 5.773994 25 C 6.106576 6.701542 6.967104 7.141657 6.827676 26 C 7.153989 7.720885 8.096392 8.395813 8.117426 27 C 8.358922 8.824535 9.067547 9.361486 9.173697 28 C 8.657186 9.037994 9.059152 9.245288 9.129731 29 C 7.821905 8.191473 8.071239 8.128411 8.010761 30 C 6.520631 6.991302 6.967561 7.001199 6.781862 31 C 10.016594 10.325684 10.263520 10.451457 10.405242 32 H 5.662566 6.310532 6.997991 6.627900 5.797514 33 H 5.513410 6.102358 5.985120 4.898254 3.913940 34 H 1.081342 2.108029 3.394834 3.854220 3.427214 35 H 3.307728 2.181640 1.088670 2.160246 3.324095 36 H 3.477773 4.397465 4.404474 3.726560 2.718503 37 H 5.621056 6.457011 7.293899 7.672476 7.171130 38 H 7.188943 7.816335 8.373305 8.753854 8.425419 39 H 9.205858 9.663589 9.977301 10.338646 10.160347 40 H 8.326109 8.617644 8.320792 8.282785 8.231516 41 H 5.995417 6.455590 6.288979 6.172926 5.936976 42 H 4.304844 5.236587 5.258578 4.252263 2.951995 43 H 4.680391 5.870077 6.284314 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588327 2.539024 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512677 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331151 7.342324 9.050966 9.478680 10.911471 33 H 5.010431 6.458291 8.786858 8.609058 9.785828 34 H 2.952020 3.072487 4.321408 4.695964 6.030475 35 H 4.931579 5.375946 6.850095 6.427602 7.134242 36 H 1.084756 2.125643 4.475359 3.908032 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306989 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475072 6.207051 7.351566 43 H 3.058296 4.074054 6.035942 6.088354 7.362433 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925952 13.247448 13.643395 12.776006 11.401622 33 H 11.073977 12.194323 12.174843 11.023090 9.775337 34 H 6.935528 8.212463 8.681220 7.985630 6.665610 35 H 8.198820 9.057230 8.981817 8.026157 7.048460 36 H 6.270959 7.330054 7.305119 6.205923 4.916734 37 H 2.911608 4.247174 5.289058 5.314833 4.316044 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632121 9.740531 9.747872 8.641023 7.374927 43 H 8.488665 9.694651 9.918454 8.981507 7.667488 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071452 5.609850 6.085947 0.000000 35 H 10.100519 8.019523 6.977637 4.187812 0.000000 36 H 8.619197 6.900441 4.881778 3.961062 5.186533 37 H 6.628317 9.737198 9.759494 5.031793 7.667900 38 H 4.579088 11.772752 11.295625 6.810868 8.526313 39 H 2.673641 14.052281 13.176612 8.979796 9.941857 40 H 2.673776 13.254805 11.196071 8.609058 8.220289 41 H 4.593491 10.782647 8.885062 6.287022 6.419819 42 H 11.050441 5.198708 2.576512 4.789808 6.249700 43 H 11.273970 4.796802 3.545865 4.768745 7.314371 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634306 2.242991 0.000000 39 H 8.333625 4.693493 2.450771 0.000000 40 H 6.514513 6.336643 4.950947 4.298020 0.000000 41 H 4.098013 4.790010 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882474 10.717475 8.887516 43 H 3.194805 6.906398 8.552410 10.579260 9.395689 41 42 43 41 H 0.000000 42 H 6.536402 0.000000 43 H 7.011040 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202529 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407515561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000019 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2388 1993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1163 219. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001017 0.000000179 -0.000000545 2 9 0.000000502 0.000001852 -0.000000504 3 9 0.000001308 -0.000000105 0.000000621 4 8 -0.000000444 -0.000000026 -0.000000126 5 1 -0.000000397 0.000000047 -0.000000290 6 7 0.000000932 -0.000000264 0.000000625 7 7 -0.000000113 -0.000000302 -0.000000025 8 7 0.000000523 -0.000000319 0.000000406 9 7 -0.000000193 -0.000000273 0.000000005 10 7 -0.000000520 -0.000000785 -0.000000409 11 6 0.000000478 0.000000208 0.000000087 12 6 0.000000912 -0.000000279 0.000000391 13 6 0.000000021 -0.000000703 0.000000613 14 6 0.000000075 0.000000316 0.000000149 15 6 0.000000353 -0.000000146 0.000000111 16 6 0.000000359 0.000000933 -0.000000262 17 6 0.000000980 0.000001450 -0.000000177 18 6 0.000001177 0.000001310 0.000000109 19 6 0.000001227 0.000000791 0.000000388 20 6 0.000001472 0.000000362 0.000000556 21 6 0.000000127 -0.000000355 0.000000290 22 6 -0.000000316 -0.000000129 -0.000000286 23 6 -0.000001212 0.000000064 -0.000000589 24 6 -0.000000748 -0.000000115 -0.000000221 25 6 -0.000000735 -0.000000203 -0.000000247 26 6 -0.000001179 -0.000000095 -0.000000560 27 6 -0.000001161 -0.000000263 -0.000000513 28 6 -0.000000674 -0.000000472 -0.000000183 29 6 -0.000000193 -0.000000522 0.000000075 30 6 -0.000000257 -0.000000502 0.000000016 31 6 -0.000000816 -0.000000264 0.000000338 32 1 0.000000245 0.000000337 -0.000000008 33 1 0.000001239 -0.000000658 0.000000852 34 1 -0.000000077 0.000000973 -0.000000473 35 1 0.000001592 0.000001554 0.000000158 36 1 0.000000356 -0.000000540 0.000000332 37 1 -0.000001573 0.000000129 -0.000000804 38 1 -0.000001571 0.000000001 -0.000000770 39 1 -0.000001534 -0.000000153 -0.000000652 40 1 0.000000167 -0.000000669 0.000000366 41 1 0.000000120 -0.000000496 0.000000255 42 1 0.000000641 -0.000000835 0.000000613 43 1 -0.000000079 -0.000001033 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001852 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000088 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 36 DE= 9.09D-12 DEPred=-1.86D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00029 0.00107 0.00342 0.00394 0.00992 Eigenvalues --- 0.01219 0.01481 0.01542 0.01545 0.01808 Eigenvalues --- 0.01852 0.01904 0.01924 0.02042 0.02096 Eigenvalues --- 0.02119 0.02170 0.02174 0.02197 0.02213 Eigenvalues --- 0.02215 0.02232 0.02238 0.02249 0.02379 Eigenvalues --- 0.02432 0.02481 0.02533 0.02586 0.02615 Eigenvalues --- 0.02836 0.03547 0.04393 0.05187 0.05399 Eigenvalues --- 0.05693 0.05810 0.06110 0.06561 0.07420 Eigenvalues --- 0.08162 0.08531 0.09197 0.10046 0.12380 Eigenvalues --- 0.13056 0.14865 0.15837 0.15887 0.15979 Eigenvalues --- 0.15998 0.16001 0.16005 0.16014 0.16161 Eigenvalues --- 0.16490 0.17730 0.19653 0.20647 0.21223 Eigenvalues --- 0.22028 0.22381 0.22853 0.22977 0.23957 Eigenvalues --- 0.24058 0.24236 0.24370 0.24432 0.24989 Eigenvalues --- 0.25079 0.25743 0.25930 0.26591 0.28312 Eigenvalues --- 0.29165 0.30083 0.30638 0.31783 0.32467 Eigenvalues --- 0.33271 0.33881 0.34381 0.34999 0.35079 Eigenvalues --- 0.35260 0.35334 0.35388 0.35420 0.35476 Eigenvalues --- 0.35522 0.35614 0.35765 0.35827 0.35970 Eigenvalues --- 0.36018 0.36348 0.36832 0.40455 0.42225 Eigenvalues --- 0.42755 0.43308 0.44319 0.46029 0.46401 Eigenvalues --- 0.46917 0.47704 0.48274 0.49387 0.50238 Eigenvalues --- 0.50875 0.51336 0.51999 0.52444 0.53459 Eigenvalues --- 0.54863 0.56440 0.57037 0.58937 0.60887 Eigenvalues --- 0.65010 0.67364 1.33734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.18966499D-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: 0.67259 0.32741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96356 -0.00000 -0.00000 -0.00000 -0.00001 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77534 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 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2.12016 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 -0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00000 0.00000 3.12508 D3 -0.00778 -0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D4 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D5 -0.81327 -0.00000 -0.00000 -0.00000 -0.00000 -0.81327 D6 1.73323 0.00000 -0.00000 -0.00000 -0.00000 1.73323 D7 2.95420 0.00000 -0.00000 0.00000 0.00000 2.95420 D8 -0.00819 -0.00000 -0.00000 0.00000 0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 -0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 0.00000 0.00000 0.00000 3.12647 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 -0.00000 -0.00000 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0.00002 3.04150 D55 -2.52228 0.00000 0.00001 0.00001 0.00002 -2.52226 D56 0.48997 0.00000 0.00000 0.00001 0.00001 0.48998 D57 1.18965 -0.00000 0.00001 0.00002 0.00003 1.18968 D58 -2.08128 -0.00000 0.00001 0.00001 0.00002 -2.08126 D59 -0.21534 -0.00000 0.00000 0.00000 0.00001 -0.21533 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00001 -2.84947 D68 0.46768 0.00000 0.00000 0.00001 0.00001 0.46769 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00001 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 -0.00000 -0.00001 2.69707 D73 2.76797 -0.00000 -0.00000 -0.00001 -0.00001 2.76795 D74 -0.23982 -0.00000 -0.00000 -0.00001 -0.00001 -0.23982 D75 -0.09037 -0.00000 -0.00001 -0.00002 -0.00003 -0.09040 D76 3.02406 -0.00000 -0.00001 -0.00002 -0.00003 3.02403 D77 1.24879 -0.00000 -0.00001 -0.00002 -0.00003 1.24876 D78 -1.91997 -0.00000 -0.00001 -0.00002 -0.00003 -1.92000 D79 -2.68707 -0.00000 -0.00001 -0.00002 -0.00003 -2.68709 D80 0.42736 -0.00000 -0.00001 -0.00002 -0.00003 0.42733 D81 0.00528 0.00000 0.00000 0.00000 0.00000 0.00529 D82 -3.13558 0.00000 0.00000 0.00000 0.00001 -3.13557 D83 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D85 3.14022 0.00000 -0.00000 0.00001 0.00001 3.14023 D86 -0.00138 -0.00000 -0.00000 0.00001 0.00001 -0.00137 D87 -0.00214 -0.00000 -0.00000 0.00001 0.00001 -0.00213 D88 3.13944 -0.00000 -0.00000 0.00001 0.00001 3.13945 D89 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D90 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14143 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000033 0.000004 NO Predicted change in Energy=-3.369837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734408 5.275637 7.319844 2 9 0 -1.123724 7.877723 3.771913 3 9 0 3.834722 9.718650 3.963084 4 8 0 3.139291 5.677179 4.877666 5 1 0 3.376072 5.429668 3.957832 6 7 0 5.317215 7.407687 0.969235 7 7 0 4.494034 6.002646 2.518447 8 7 0 4.996601 7.113343 3.109820 9 7 0 2.017286 7.547427 8.471930 10 7 0 -0.449297 9.374750 15.437139 11 6 0 4.706638 6.229362 1.236551 12 6 0 5.477606 7.936980 2.169252 13 6 0 4.934297 7.259678 4.554751 14 6 0 3.530816 6.986918 5.059493 15 6 0 2.381021 8.044351 4.920937 16 6 0 1.044938 7.519971 4.567144 17 6 0 0.091329 8.347344 4.105490 18 6 0 0.283883 9.777810 4.192959 19 6 0 1.559307 10.217571 4.182293 20 6 0 2.589760 9.395655 4.384914 21 6 0 3.040260 7.614725 6.291609 22 6 0 2.291219 6.927558 7.363591 23 6 0 1.091166 5.481723 8.896178 24 6 0 1.333735 6.743519 9.357608 25 6 0 0.942739 7.293569 10.668698 26 6 0 0.245947 6.522747 11.606120 27 6 0 -0.114200 7.052561 12.832141 28 6 0 0.220559 8.374463 13.142569 29 6 0 0.916338 9.154794 12.215265 30 6 0 1.271354 8.614208 10.991359 31 6 0 -0.150164 8.927955 14.412066 32 1 0 4.411210 5.520644 0.476210 33 1 0 5.924901 8.892588 2.399257 34 1 0 0.837912 6.466493 4.696085 35 1 0 -0.579280 10.398112 4.428285 36 1 0 3.647451 8.419874 6.691295 37 1 0 0.581956 4.666758 9.388045 38 1 0 -0.021393 5.496658 11.382598 39 1 0 -0.653782 6.447320 13.551148 40 1 0 1.175616 10.179239 12.456133 41 1 0 1.810250 9.212280 10.267661 42 1 0 5.279369 8.256048 4.811002 43 1 0 5.595635 6.521811 5.015385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246673 0.000000 3 F 5.951430 5.292613 0.000000 4 O 2.845903 4.923249 4.201615 0.000000 5 H 3.744584 5.125983 4.313439 0.981540 0.000000 6 N 7.596866 7.040003 4.062200 4.797274 4.075820 7 N 5.585471 6.053619 4.041084 2.739922 1.910490 8 N 5.634125 6.203307 2.977523 2.938953 2.485961 9 N 2.562880 5.662614 5.324187 4.204219 5.168005 10 N 9.352100 11.780214 12.252551 11.749573 12.726806 11 C 6.837411 6.567974 4.513242 4.002400 3.132936 12 C 6.900932 6.793349 3.015170 4.232011 3.728549 13 C 4.671343 6.139580 2.757839 2.414669 2.476553 14 C 3.356300 4.910818 2.959194 1.379047 1.913800 15 C 3.720032 3.692053 2.415369 2.486030 2.958760 16 C 3.617977 2.337408 3.603050 2.806888 3.189798 17 C 4.739954 1.344683 3.989205 4.125059 4.395926 18 C 5.670185 2.401868 3.558764 5.043546 5.340717 19 C 5.856415 3.583568 2.339762 4.857474 5.125917 20 C 5.130301 4.058307 1.353586 3.791023 4.065678 21 C 2.869468 4.874095 3.237236 2.400651 3.214616 22 C 1.743788 5.046266 4.662193 2.909037 3.875535 23 C 1.714952 6.074919 7.057908 4.514583 5.441577 24 C 2.543167 6.206892 6.648851 4.946412 5.920720 25 C 3.989188 7.223376 7.694793 6.401064 7.377734 26 C 4.705632 8.067637 9.028239 7.372823 8.335995 27 C 6.079492 9.153565 10.067878 8.703479 9.673113 28 C 6.767466 9.479612 9.956504 9.170767 10.148324 29 C 6.299385 8.779690 8.771167 8.418770 9.386802 30 C 4.984024 7.641937 7.562228 7.035096 8.002601 31 C 8.196990 10.736091 11.210965 10.596832 11.574254 32 H 7.352593 6.859517 5.487612 4.584223 3.633384 33 H 7.406398 7.252396 2.738025 4.923514 4.573566 34 H 3.017608 2.587214 4.482710 2.439741 2.839415 35 H 6.320919 2.660753 4.490155 6.026352 6.368011 36 H 3.733769 5.619683 3.027379 3.327139 4.060394 37 H 2.444654 6.690334 8.095202 5.282464 6.154374 38 H 4.431440 8.050288 9.367178 7.234408 8.165440 39 H 6.775355 9.894459 11.080579 9.497884 10.455001 40 H 7.123134 9.273598 8.911502 9.030932 9.981060 41 H 4.918591 7.251482 6.640977 6.581439 7.521562 42 H 5.267246 6.497879 2.223775 3.351856 3.512671 43 H 4.666107 6.966671 3.798411 2.601152 2.690289 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197529 6.630580 6.149550 0.000000 10 N 15.698479 14.237282 13.665085 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830749 15.431586 12 C 1.321332 2.197953 1.339556 7.200646 14.602472 13 C 3.608941 2.433207 1.453658 4.892448 12.324082 14 C 4.483133 2.890242 2.442485 3.774873 11.368315 15 C 4.964124 3.795437 3.314842 3.603996 10.971379 16 C 5.586583 4.289021 4.231404 4.024123 11.127881 17 C 6.166761 5.234513 5.155173 4.838902 11.390966 18 C 6.429955 5.897562 5.521077 5.127269 11.275265 19 C 5.686920 5.398759 4.754094 5.073500 11.463699 20 C 4.801863 4.315376 3.553546 4.521877 11.462460 21 C 5.792672 4.353046 3.768611 2.409316 9.945623 22 C 7.090484 5.402155 5.044618 1.299112 8.870251 23 C 9.187233 7.247505 7.169138 2.303219 7.766135 24 C 9.309889 7.570370 7.251773 1.377656 6.860268 25 C 10.640895 8.983584 8.579214 2.458635 5.385824 26 C 11.817115 10.045027 9.752160 3.743095 4.826384 27 C 13.052008 11.345061 10.983965 4.878479 3.505834 28 C 13.232560 11.694447 11.182891 5.072188 2.591202 29 C 12.202184 10.805749 10.184556 4.219985 3.506254 30 C 10.875093 9.433778 8.845830 2.835835 4.827424 31 C 14.591544 13.099014 12.550807 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588962 16.195927 33 H 2.149227 3.226973 2.128932 7.345493 14.520649 34 H 5.902492 4.280712 4.497704 4.100774 11.202014 35 H 7.461657 6.978977 6.604430 5.587452 11.057081 36 H 6.046041 4.896157 4.044031 2.566956 9.704892 37 H 10.040504 8.017501 8.055493 3.346295 7.734352 38 H 11.857104 9.960838 9.809831 4.102908 5.626899 39 H 13.959930 12.182702 11.890826 5.843226 3.488355 40 H 12.521309 11.278893 10.552403 4.848579 3.489118 41 H 10.100301 8.806518 8.111291 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954364 12.123691 43 H 4.151339 2.778085 2.083250 5.079780 12.381172 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070791 3.611939 1.516220 0.000000 15 C 4.719892 4.143928 2.696113 1.568244 0.000000 16 C 5.115327 5.056909 3.898079 2.589622 1.478263 17 C 5.832473 5.738414 4.983894 3.819810 2.449377 18 C 6.394733 5.870162 5.300777 4.368356 2.816527 19 C 5.872725 4.960493 4.503156 3.885028 2.437969 20 C 4.941536 3.921293 3.176176 2.672574 1.468644 21 C 5.499969 4.799826 2.594246 1.467275 1.580480 22 C 6.622866 6.176824 3.871143 2.617058 2.687350 23 C 8.502970 8.397659 6.064550 4.789327 4.902380 24 C 8.808655 8.382629 6.024774 4.833239 4.740572 25 C 10.211018 9.655029 7.301646 6.185092 5.972360 26 C 11.292113 10.882315 8.499736 7.339220 7.180912 27 C 12.584746 12.072600 9.697701 8.585132 8.354455 28 C 12.902699 12.175452 9.859650 8.844162 8.507162 29 C 11.977341 11.100027 8.855446 7.920874 7.522340 30 C 10.613433 9.796977 7.528733 6.552883 6.197267 31 C 14.299130 13.510748 11.216129 10.236594 9.862514 32 H 1.080591 3.137240 4.464567 4.891987 5.499669 33 H 3.151004 1.079890 2.879904 4.054636 4.431417 34 H 5.195349 5.483974 4.174865 2.766702 2.218418 35 H 7.450273 6.917099 6.345494 5.378434 3.813958 36 H 5.972810 4.902196 2.750790 2.174797 2.208853 37 H 9.268311 9.315186 7.001916 5.728462 5.882161 38 H 11.217549 11.003631 8.618968 7.404102 7.349517 39 H 13.432457 13.013860 10.621756 9.482100 9.286607 40 H 12.407606 11.373423 9.224064 8.393340 7.924010 41 H 9.942224 8.981097 6.797769 5.919256 5.502481 42 H 4.148756 2.668322 1.085123 2.174828 2.908147 43 H 3.892997 3.180740 1.092702 2.117014 3.558200 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446016 0.000000 19 C 2.773036 2.378783 1.349152 0.000000 20 C 2.436775 2.723820 2.345200 1.333579 0.000000 21 C 2.638952 3.743266 4.084224 3.662956 2.647669 22 C 3.118379 4.179776 4.712350 4.634710 3.879839 23 C 4.785094 5.671168 6.420930 6.698367 6.157609 24 C 4.861566 5.630326 6.081341 6.237292 5.774003 25 C 6.106609 6.701570 6.967119 7.141667 6.827693 26 C 7.154022 7.720914 8.096409 8.395824 8.117443 27 C 8.358962 8.824576 9.067575 9.361505 9.173719 28 C 8.657233 9.038044 9.059190 9.245315 9.129758 29 C 7.821952 8.191524 8.071278 8.128440 8.010789 30 C 6.520671 6.991342 6.967590 7.001219 6.781886 31 C 10.016645 10.325741 10.263566 10.451491 10.405273 32 H 5.662582 6.310569 6.998037 6.627935 5.797530 33 H 5.513424 6.102383 5.985154 4.898286 3.913959 34 H 1.081342 2.108029 3.394835 3.854215 3.427213 35 H 3.307727 2.181642 1.088670 2.160246 3.324096 36 H 3.477775 4.397460 4.404460 3.726547 2.718502 37 H 5.621055 6.456997 7.293875 7.672456 7.171127 38 H 7.188969 7.816356 8.373313 8.753858 8.425431 39 H 9.205897 9.663629 9.977328 10.338665 10.160368 40 H 8.326159 8.617700 8.320840 8.282821 8.231548 41 H 5.995457 6.455630 6.289008 6.172948 5.937000 42 H 4.304844 5.236586 5.258576 4.252259 2.951991 43 H 4.680393 5.870082 6.284316 5.535758 4.206156 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539024 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405932 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702741 4.228292 32 H 6.331157 7.342329 9.050971 9.478687 10.911479 33 H 5.010438 6.458297 8.786864 8.609062 9.785829 34 H 2.952028 3.072503 4.321423 4.695997 6.030519 35 H 4.931561 5.375921 6.850061 6.427589 7.134248 36 H 1.084756 2.125642 4.475358 3.908026 4.940017 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402389 41 H 4.458037 3.726246 4.039196 2.673957 2.143562 42 H 2.759909 4.148450 6.475074 6.207044 7.351553 43 H 3.058291 4.074048 6.035940 6.088337 7.362404 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247457 13.643405 12.776016 11.401631 33 H 11.073978 12.194322 12.174840 11.023087 9.775337 34 H 6.935574 8.212515 8.681277 7.985686 6.665660 35 H 8.198828 9.057251 8.981851 8.026192 7.048482 36 H 6.270951 7.330044 7.305107 6.205910 4.916722 37 H 2.911607 4.247173 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397555 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632109 9.740514 9.747851 8.641000 7.374908 43 H 8.488637 9.694616 9.918412 8.981463 7.667450 31 32 33 34 35 31 C 0.000000 32 H 15.054035 0.000000 33 H 13.461621 4.166459 0.000000 34 H 10.071513 5.609852 6.085952 0.000000 35 H 10.100564 8.019575 6.977673 4.187813 0.000000 36 H 8.619184 6.900445 4.881785 3.961070 5.186511 37 H 6.628317 9.737202 9.759500 5.031804 7.667862 38 H 4.579088 11.772759 11.295626 6.810907 8.526310 39 H 2.673641 14.052291 13.176611 8.979847 9.941878 40 H 2.673776 13.254816 11.196068 8.609116 8.220335 41 H 4.593491 10.782656 8.885062 6.287070 6.419841 42 H 11.050417 5.198707 2.576511 4.789807 6.249694 43 H 11.273923 4.796802 3.545860 4.768746 7.314367 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634300 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514499 6.336643 4.950947 4.298020 0.000000 41 H 4.098000 4.790010 4.289971 4.949520 2.475314 42 H 2.495094 7.476497 8.882465 10.717459 8.887490 43 H 3.194798 6.906399 8.552388 10.579225 9.395641 41 42 43 41 H 0.000000 42 H 6.536382 0.000000 43 H 7.011003 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202511 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4395332497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000039 0.000016 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2116 1792. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001016 0.000000100 -0.000000534 2 9 0.000000567 0.000001859 -0.000000474 3 9 0.000001100 -0.000000071 0.000000808 4 8 -0.000000451 -0.000000086 -0.000000295 5 1 -0.000000379 0.000000113 -0.000000139 6 7 0.000000803 -0.000000114 0.000000324 7 7 0.000000191 -0.000000059 0.000000107 8 7 0.000000373 -0.000000366 0.000000352 9 7 -0.000000329 -0.000000225 -0.000000081 10 7 -0.000000556 -0.000000893 -0.000000669 11 6 0.000000340 0.000000130 0.000000186 12 6 0.000000938 -0.000000597 0.000000766 13 6 0.000000240 -0.000000683 0.000000349 14 6 0.000000175 -0.000000200 0.000000019 15 6 0.000000385 0.000000521 0.000000001 16 6 0.000000411 0.000000917 -0.000000135 17 6 0.000000754 0.000001480 -0.000000159 18 6 0.000001266 0.000000964 0.000000149 19 6 0.000001813 0.000000946 0.000000364 20 6 0.000001156 0.000000274 0.000000274 21 6 -0.000000013 -0.000000344 0.000000343 22 6 -0.000000195 -0.000000228 -0.000000028 23 6 -0.000001015 0.000000087 -0.000000592 24 6 -0.000000773 -0.000000126 -0.000000292 25 6 -0.000000688 -0.000000164 -0.000000226 26 6 -0.000001122 -0.000000102 -0.000000565 27 6 -0.000001144 -0.000000146 -0.000000456 28 6 -0.000000752 -0.000000553 -0.000000182 29 6 -0.000000250 -0.000000500 0.000000160 30 6 -0.000000270 -0.000000583 -0.000000010 31 6 -0.000000765 -0.000000126 0.000000528 32 1 0.000000186 0.000000358 -0.000000080 33 1 0.000001232 -0.000000594 0.000000841 34 1 -0.000000128 0.000000911 -0.000000407 35 1 0.000001485 0.000001660 0.000000084 36 1 0.000000351 -0.000000483 0.000000362 37 1 -0.000001581 0.000000131 -0.000000843 38 1 -0.000001562 -0.000000016 -0.000000762 39 1 -0.000001535 -0.000000142 -0.000000667 40 1 0.000000120 -0.000000673 0.000000341 41 1 0.000000118 -0.000000489 0.000000233 42 1 0.000000606 -0.000000838 0.000000638 43 1 -0.000000084 -0.000001050 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000075 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 37 DE= -4.23D-11 DEPred=-3.37D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00168 0.00243 0.00365 0.00985 Eigenvalues --- 0.01212 0.01489 0.01523 0.01552 0.01810 Eigenvalues --- 0.01851 0.01908 0.01942 0.02045 0.02102 Eigenvalues --- 0.02120 0.02170 0.02178 0.02202 0.02211 Eigenvalues --- 0.02217 0.02233 0.02237 0.02248 0.02378 Eigenvalues --- 0.02438 0.02478 0.02532 0.02586 0.02603 Eigenvalues --- 0.02863 0.03553 0.04414 0.05199 0.05389 Eigenvalues --- 0.05692 0.05831 0.06127 0.06579 0.07426 Eigenvalues --- 0.08096 0.08540 0.09117 0.09906 0.12387 Eigenvalues --- 0.12929 0.14986 0.15823 0.15883 0.15970 Eigenvalues --- 0.15988 0.16001 0.16005 0.16013 0.16158 Eigenvalues --- 0.16518 0.17670 0.19684 0.20582 0.21216 Eigenvalues --- 0.22032 0.22398 0.22856 0.22934 0.23937 Eigenvalues --- 0.24135 0.24169 0.24400 0.24461 0.24986 Eigenvalues --- 0.25089 0.25783 0.25941 0.26550 0.28404 Eigenvalues --- 0.29266 0.30096 0.30663 0.31908 0.32359 Eigenvalues --- 0.33238 0.33927 0.34405 0.35003 0.35074 Eigenvalues --- 0.35271 0.35339 0.35406 0.35412 0.35475 Eigenvalues --- 0.35516 0.35618 0.35766 0.35830 0.35971 Eigenvalues --- 0.36012 0.36346 0.36802 0.40463 0.42224 Eigenvalues --- 0.42752 0.42990 0.44292 0.46024 0.46497 Eigenvalues --- 0.46931 0.47928 0.48291 0.49485 0.50198 Eigenvalues --- 0.50879 0.51480 0.51951 0.52434 0.53471 Eigenvalues --- 0.54909 0.56439 0.57120 0.58992 0.60940 Eigenvalues --- 0.65018 0.67407 1.30446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.40927992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76541 0.23459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49695 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00001 2.96356 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77534 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 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-2.52226 -0.00000 -0.00000 -0.00001 -0.00002 -2.52228 D56 0.48998 -0.00000 -0.00000 -0.00001 -0.00001 0.48997 D57 1.18968 -0.00000 -0.00001 -0.00001 -0.00002 1.18966 D58 -2.08126 0.00000 -0.00000 -0.00001 -0.00001 -2.08128 D59 -0.21533 0.00000 -0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 0.00000 -0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 -0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 0.00000 -0.00000 -0.00000 -0.00000 2.92290 D67 -2.84947 -0.00000 -0.00000 -0.00000 -0.00000 -2.84948 D68 0.46769 -0.00000 -0.00000 -0.00001 -0.00001 0.46768 D69 0.48373 -0.00000 -0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 -0.00001 -0.00001 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00001 2.69707 D73 2.76795 0.00000 0.00000 0.00001 0.00001 2.76797 D74 -0.23982 0.00000 0.00000 0.00000 0.00001 -0.23982 D75 -0.09040 0.00000 0.00001 0.00002 0.00002 -0.09038 D76 3.02403 0.00000 0.00001 0.00002 0.00002 3.02405 D77 1.24876 0.00000 0.00001 0.00002 0.00002 1.24878 D78 -1.92000 0.00000 0.00001 0.00002 0.00003 -1.91997 D79 -2.68709 0.00000 0.00001 0.00001 0.00002 -2.68707 D80 0.42733 0.00000 0.00001 0.00002 0.00002 0.42736 D81 0.00529 -0.00000 -0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14023 -0.00000 -0.00000 -0.00003 -0.00003 3.14020 D86 -0.00137 0.00000 -0.00000 -0.00002 -0.00003 -0.00140 D87 -0.00213 0.00000 -0.00000 -0.00003 -0.00003 -0.00216 D88 3.13945 0.00000 -0.00000 -0.00002 -0.00003 3.13943 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D90 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D93 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D94 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.790047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734461 5.275619 7.319864 2 9 0 -1.123718 7.877722 3.771947 3 9 0 3.834735 9.718650 3.963110 4 8 0 3.139298 5.677175 4.877665 5 1 0 3.376070 5.429667 3.957828 6 7 0 5.317173 7.407702 0.969218 7 7 0 4.494014 6.002651 2.518432 8 7 0 4.996589 7.113345 3.109805 9 7 0 2.017303 7.547421 8.471934 10 7 0 -0.449358 9.374769 15.437110 11 6 0 4.706599 6.229376 1.236534 12 6 0 5.477581 7.936987 2.169236 13 6 0 4.934304 7.259670 4.554738 14 6 0 3.530827 6.986912 5.059494 15 6 0 2.381032 8.044349 4.920952 16 6 0 1.044947 7.519971 4.567170 17 6 0 0.091338 8.347343 4.105515 18 6 0 0.283895 9.777809 4.192974 19 6 0 1.559320 10.217572 4.182304 20 6 0 2.589770 9.395653 4.384929 21 6 0 3.040284 7.614716 6.291616 22 6 0 2.291249 6.927548 7.363601 23 6 0 1.091210 5.481708 8.896194 24 6 0 1.333759 6.743511 9.357615 25 6 0 0.942746 7.293567 10.668698 26 6 0 0.245931 6.522753 11.606109 27 6 0 -0.114232 7.052572 12.832122 28 6 0 0.220532 8.374472 13.142554 29 6 0 0.916334 9.154795 12.215260 30 6 0 1.271366 8.614203 10.991361 31 6 0 -0.150209 8.927970 14.412043 32 1 0 4.411159 5.520664 0.476192 33 1 0 5.924879 8.892594 2.399241 34 1 0 0.837917 6.466495 4.696120 35 1 0 -0.579268 10.398114 4.428293 36 1 0 3.647480 8.419863 6.691298 37 1 0 0.582011 4.666739 9.388065 38 1 0 -0.021417 5.496667 11.382584 39 1 0 -0.653833 6.447338 13.551121 40 1 0 1.175616 10.179239 12.456130 41 1 0 1.810280 9.212270 10.267671 42 1 0 5.279383 8.256037 4.810992 43 1 0 5.595643 6.521797 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951427 5.292619 0.000000 4 O 2.845901 4.923243 4.201615 0.000000 5 H 3.744582 5.125976 4.313442 0.981540 0.000000 6 N 7.596862 7.039978 4.062203 4.797273 4.075818 7 N 5.585468 6.053603 4.041088 2.739921 1.910489 8 N 5.634120 6.203295 2.977524 2.938952 2.485959 9 N 2.562880 5.662596 5.324170 4.204220 5.168006 10 N 9.352100 11.780149 12.252525 11.749575 12.726808 11 C 6.837409 6.567950 4.513247 4.002398 3.132935 12 C 6.900927 6.793331 3.015170 4.232010 3.728547 13 C 4.671336 6.139576 2.757836 2.414668 2.476551 14 C 3.356297 4.910816 2.959191 1.379046 1.913800 15 C 3.720040 3.692052 2.415367 2.486032 2.958762 16 C 3.617992 2.337407 3.603054 2.806886 3.189797 17 C 4.739977 1.344683 3.989209 4.125054 4.395920 18 C 5.670212 2.401867 3.558765 5.043543 5.340710 19 C 5.856437 3.583571 2.339762 4.857475 5.125915 20 C 5.130310 4.058307 1.353586 3.791022 4.065677 21 C 2.869467 4.874096 3.237226 2.400651 3.214616 22 C 1.743788 5.046267 4.662183 2.909037 3.875535 23 C 1.714952 6.074924 7.057899 4.514582 5.441576 24 C 2.543167 6.206876 6.648836 4.946413 5.920720 25 C 3.989188 7.223343 7.694774 6.401065 7.377734 26 C 4.705632 8.067588 9.028218 7.372825 8.335995 27 C 6.079492 9.153508 10.067855 8.703480 9.673114 28 C 6.767466 9.479559 9.956479 9.170769 10.148325 29 C 6.299385 8.779650 8.771144 8.418771 9.386803 30 C 4.984024 7.641909 7.562208 7.035097 8.002602 31 C 8.196991 10.736032 11.210939 10.596834 11.574255 32 H 7.352591 6.859489 5.487617 4.584221 3.633383 33 H 7.406392 7.252380 2.738021 4.923512 4.573564 34 H 3.017616 2.587213 4.482715 2.439741 2.839420 35 H 6.320955 2.660750 4.490154 6.026353 6.368006 36 H 3.733766 5.619685 3.027363 3.327139 4.060393 37 H 2.444654 6.690344 8.095194 5.282462 6.154373 38 H 4.431440 8.050235 9.367158 7.234409 8.165440 39 H 6.775355 9.894394 11.080554 9.497886 10.455001 40 H 7.123134 9.273562 8.911479 9.030934 9.981061 41 H 4.918591 7.251468 6.640959 6.581440 7.521562 42 H 5.267238 6.497879 2.223769 3.351856 3.512670 43 H 4.666094 6.966666 3.798407 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630580 6.149552 0.000000 10 N 15.698475 14.237286 13.665094 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602475 13 C 3.608941 2.433207 1.453658 4.892455 12.324101 14 C 4.483130 2.890241 2.442484 3.774874 11.368317 15 C 4.964116 3.795435 3.314840 3.603985 10.971358 16 C 5.586572 4.289015 4.231399 4.024103 11.127839 17 C 6.166737 5.234498 5.155161 4.838888 11.390917 18 C 6.429923 5.897543 5.521061 5.127264 11.275224 19 C 5.686893 5.398746 4.754083 5.073498 11.463671 20 C 4.801850 4.315370 3.553541 4.521867 11.462435 21 C 5.792668 4.353044 3.768610 2.409317 9.945624 22 C 7.090480 5.402154 5.044617 1.299112 8.870251 23 C 9.187229 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570370 7.251774 1.377656 6.860268 25 C 10.640891 8.983585 8.579218 2.458635 5.385824 26 C 11.817110 10.045028 9.752166 3.743095 4.826384 27 C 13.052003 11.345064 10.983972 4.878479 3.505833 28 C 13.232555 11.694450 11.182898 5.072188 2.591202 29 C 12.202179 10.805752 10.184562 4.219985 3.506254 30 C 10.875089 9.433779 8.845834 2.835835 4.827425 31 C 14.591539 13.099018 12.550815 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195919 33 H 2.149227 3.226972 2.128932 7.345491 14.520654 34 H 5.902492 4.280715 4.497706 4.100746 11.201963 35 H 7.461620 6.978957 6.604415 5.587455 11.057041 36 H 6.046036 4.896156 4.044030 2.566962 9.704903 37 H 10.040500 8.017499 8.055490 3.346295 7.734352 38 H 11.857099 9.960839 9.809837 4.102908 5.626899 39 H 13.959925 12.182705 11.890833 5.843226 3.488354 40 H 12.521305 11.278896 10.552409 4.848579 3.489119 41 H 10.100297 8.806519 8.111294 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123712 43 H 4.151341 2.778083 2.083250 5.079797 12.381210 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143921 2.696115 1.568246 0.000000 16 C 5.115317 5.056900 3.898078 2.589621 1.478261 17 C 5.832450 5.738396 4.983890 3.819808 2.449376 18 C 6.394703 5.870138 5.300774 4.368356 2.816526 19 C 5.872703 4.960472 4.503156 3.885031 2.437972 20 C 4.941525 3.921282 3.176177 2.672575 1.468643 21 C 5.499965 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502966 8.397655 6.064550 4.789325 4.902379 24 C 8.808651 8.382627 6.024780 4.833239 4.740563 25 C 10.211014 9.655028 7.301657 6.185093 5.972347 26 C 11.292109 10.882316 8.499749 7.339221 7.180894 27 C 12.584742 12.072602 9.697716 8.585134 8.354435 28 C 12.902695 12.175453 9.859666 8.844164 8.507143 29 C 11.977337 11.100028 8.855460 7.920876 7.522324 30 C 10.613429 9.796977 7.528744 6.552884 6.197254 31 C 14.299127 13.510751 11.216147 10.236596 9.862493 32 H 1.080591 3.137239 4.464567 4.891985 5.499663 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195350 5.483974 4.174865 2.766701 2.218417 35 H 7.450241 6.917073 6.345494 5.378438 3.813960 36 H 5.972807 4.902192 2.750791 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728459 5.882162 38 H 11.217545 11.003632 8.618981 7.404102 7.349499 39 H 13.432453 13.013862 10.621773 9.482101 9.286585 40 H 12.407602 11.373425 9.224078 8.393342 7.923995 41 H 9.942221 8.981096 6.797777 5.919257 5.502472 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743269 4.084232 3.662965 2.647669 22 C 3.118375 4.179780 4.712360 4.634720 3.879838 23 C 4.785092 5.671175 6.420944 6.698380 6.157610 24 C 4.861549 5.630315 6.081340 6.237293 5.773996 25 C 6.106582 6.701546 6.967105 7.141658 6.827679 26 C 7.153987 7.720877 8.096382 8.395806 8.117424 27 C 8.358923 8.824532 9.067541 9.361482 9.173698 28 C 8.657196 9.038004 9.059159 9.245294 9.129737 29 C 7.821922 8.191493 8.071257 8.128426 8.010772 30 C 6.520647 6.991321 6.967579 7.001212 6.781873 31 C 10.016605 10.325696 10.263530 10.451465 10.405250 32 H 5.662571 6.310543 6.998004 6.627910 5.797518 33 H 5.513416 6.102366 5.985131 4.898264 3.913947 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397463 4.404469 3.726556 2.718502 37 H 5.621056 6.457007 7.293893 7.672472 7.171129 38 H 7.188932 7.816316 8.373284 8.753839 8.425411 39 H 9.205855 9.663580 9.977288 10.338638 10.160344 40 H 8.326132 8.617673 8.320821 8.282807 8.231532 41 H 5.995441 6.455620 6.289009 6.172949 5.936993 42 H 4.304845 5.236587 5.258578 4.252263 2.951994 43 H 4.680392 5.870078 6.284314 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010433 6.458293 8.786859 8.609060 9.785829 34 H 2.952022 3.072491 4.321410 4.695969 6.030483 35 H 4.931575 5.375940 6.850086 6.427597 7.134241 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402389 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475072 6.207049 7.351563 43 H 3.058294 4.074052 6.035941 6.088350 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247449 13.643397 12.776009 11.401625 33 H 11.073980 12.194325 12.174843 11.023089 9.775337 34 H 6.935529 8.212466 8.681232 7.985648 6.665627 35 H 8.198806 9.057221 8.981824 8.026177 7.048479 36 H 6.270959 7.330053 7.305117 6.205919 4.916729 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632122 9.740531 9.747868 8.641015 7.374920 43 H 8.488664 9.694648 9.918444 8.981491 7.667473 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071465 5.609852 6.085950 0.000000 35 H 10.100528 8.019537 6.977648 4.187812 0.000000 36 H 8.619194 6.900442 4.881780 3.961063 5.186527 37 H 6.628317 9.737199 9.759496 5.031794 7.667891 38 H 4.579089 11.772751 11.295628 6.810860 8.526285 39 H 2.673641 14.052282 13.176614 8.979795 9.941839 40 H 2.673776 13.254809 11.196070 8.609080 8.220322 41 H 4.593491 10.782652 8.885061 6.287046 6.419852 42 H 11.050436 5.198708 2.576512 4.789809 6.249699 43 H 11.273959 4.796802 3.545863 4.768745 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634308 2.242991 0.000000 39 H 8.333626 4.693493 2.450771 0.000000 40 H 6.514507 6.336643 4.950947 4.298020 0.000000 41 H 4.098006 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476493 8.882478 10.717476 8.887505 43 H 3.194803 6.906396 8.552416 10.579260 9.395669 41 42 43 41 H 0.000000 42 H 6.536390 0.000000 43 H 7.011020 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637673 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404662511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000045 -0.000023 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3208 3081. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2053 693. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000078 -0.000000525 2 9 0.000000550 0.000001879 -0.000000487 3 9 0.000001312 -0.000000111 0.000000647 4 8 -0.000000442 -0.000000021 -0.000000158 5 1 -0.000000404 0.000000041 -0.000000273 6 7 0.000000888 -0.000000129 0.000000445 7 7 0.000000073 -0.000000082 0.000000063 8 7 0.000000465 -0.000000370 0.000000309 9 7 -0.000000260 -0.000000260 0.000000060 10 7 -0.000000561 -0.000000746 -0.000000378 11 6 0.000000337 0.000000030 0.000000146 12 6 0.000000914 -0.000000388 0.000000739 13 6 0.000000127 -0.000000697 0.000000426 14 6 0.000000120 0.000000163 0.000000040 15 6 0.000000465 -0.000000055 0.000000162 16 6 0.000000327 0.000000889 -0.000000203 17 6 0.000000868 0.000001398 -0.000000198 18 6 0.000001337 0.000001419 0.000000066 19 6 0.000001246 0.000000587 0.000000421 20 6 0.000001327 0.000000534 0.000000488 21 6 0.000000127 -0.000000267 0.000000199 22 6 -0.000000402 -0.000000148 -0.000000168 23 6 -0.000001190 0.000000107 -0.000000592 24 6 -0.000000713 -0.000000127 -0.000000290 25 6 -0.000000729 -0.000000213 -0.000000260 26 6 -0.000001154 -0.000000109 -0.000000518 27 6 -0.000001146 -0.000000187 -0.000000486 28 6 -0.000000701 -0.000000443 -0.000000146 29 6 -0.000000262 -0.000000549 0.000000121 30 6 -0.000000275 -0.000000479 0.000000024 31 6 -0.000000752 -0.000000353 0.000000189 32 1 0.000000226 0.000000327 -0.000000059 33 1 0.000001240 -0.000000627 0.000000833 34 1 -0.000000090 0.000000965 -0.000000459 35 1 0.000001567 0.000001560 0.000000137 36 1 0.000000384 -0.000000531 0.000000378 37 1 -0.000001556 0.000000141 -0.000000809 38 1 -0.000001531 -0.000000013 -0.000000756 39 1 -0.000001507 -0.000000156 -0.000000654 40 1 0.000000136 -0.000000672 0.000000345 41 1 0.000000111 -0.000000497 0.000000240 42 1 0.000000612 -0.000000863 0.000000621 43 1 -0.000000083 -0.000001028 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000044 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 38 DE= 5.96D-11 DEPred=-1.79D-11 R=-3.33D+00 Trust test=-3.33D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00044 0.00156 0.00263 0.00363 0.00982 Eigenvalues --- 0.01200 0.01500 0.01523 0.01548 0.01810 Eigenvalues --- 0.01851 0.01909 0.01935 0.02042 0.02097 Eigenvalues --- 0.02120 0.02170 0.02177 0.02201 0.02211 Eigenvalues --- 0.02215 0.02231 0.02237 0.02246 0.02381 Eigenvalues --- 0.02426 0.02477 0.02533 0.02587 0.02616 Eigenvalues --- 0.02859 0.03554 0.04449 0.05222 0.05407 Eigenvalues --- 0.05699 0.05812 0.06167 0.06591 0.07439 Eigenvalues --- 0.08136 0.08567 0.09185 0.10054 0.12415 Eigenvalues --- 0.13020 0.14877 0.15833 0.15890 0.15987 Eigenvalues --- 0.16000 0.16005 0.16007 0.16016 0.16151 Eigenvalues --- 0.16503 0.17724 0.19708 0.20619 0.21216 Eigenvalues --- 0.22035 0.22372 0.22854 0.22965 0.23961 Eigenvalues --- 0.24124 0.24212 0.24388 0.24427 0.24989 Eigenvalues --- 0.25088 0.25772 0.25945 0.26603 0.28247 Eigenvalues --- 0.29296 0.30091 0.30597 0.31815 0.32447 Eigenvalues --- 0.33264 0.33886 0.34412 0.35004 0.35084 Eigenvalues --- 0.35269 0.35335 0.35399 0.35420 0.35476 Eigenvalues --- 0.35517 0.35620 0.35753 0.35824 0.35957 Eigenvalues --- 0.36006 0.36264 0.36822 0.40462 0.42216 Eigenvalues --- 0.42754 0.43220 0.44370 0.46029 0.46522 Eigenvalues --- 0.46912 0.47787 0.48303 0.49449 0.50269 Eigenvalues --- 0.50924 0.51466 0.52090 0.52449 0.53346 Eigenvalues --- 0.54964 0.56430 0.56938 0.58921 0.60952 Eigenvalues --- 0.65002 0.67212 1.36051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.55786352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05886 0.94114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96356 -0.00000 -0.00000 0.00001 0.00000 2.96356 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 -0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 -0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 0.00000 1.87383 A20 1.90501 0.00000 -0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 -0.00001 -0.00000 2.12748 A41 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 0.00000 0.00000 -0.00000 -0.00000 2.11328 A43 2.10914 -0.00000 -0.00000 0.00001 0.00000 2.10914 A44 2.18932 0.00000 0.00000 -0.00000 0.00000 2.18932 A45 2.02623 -0.00000 -0.00000 0.00000 0.00000 2.02623 A46 2.14630 0.00000 0.00000 -0.00000 -0.00000 2.14630 A47 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 -0.00000 -0.00000 0.00000 0.00000 1.94089 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 -0.00000 -0.00000 0.00000 0.00000 2.09908 A52 1.93380 0.00000 -0.00000 0.00000 0.00000 1.93380 A53 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 -0.00000 -0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 -0.00000 -0.00000 0.00000 0.00000 2.07773 A57 2.21199 0.00000 -0.00000 0.00000 0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 0.00000 0.00000 2.10159 A63 2.07287 0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A65 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 -0.00000 -0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 -0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 -0.00000 0.00000 0.00000 2.10884 A74 2.07648 -0.00000 -0.00000 0.00000 0.00000 2.07648 A75 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 -0.00000 -0.00000 0.00000 0.00000 3.12509 D3 -0.00778 0.00000 -0.00000 0.00000 0.00000 -0.00778 D4 3.14014 0.00000 -0.00000 -0.00001 -0.00001 3.14013 D5 -0.81327 -0.00000 -0.00000 0.00001 0.00000 -0.81326 D6 1.73323 0.00000 -0.00000 0.00000 0.00000 1.73323 D7 2.95420 0.00000 -0.00000 0.00000 -0.00000 2.95420 D8 -0.00819 0.00000 0.00000 -0.00000 0.00000 -0.00819 D9 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13400 D10 0.00767 0.00000 0.00000 -0.00000 -0.00000 0.00767 D11 -3.13197 -0.00000 -0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00504 -0.00000 -0.00000 0.00000 0.00000 -0.00504 D17 3.13469 0.00000 0.00000 -0.00000 -0.00000 3.13469 D18 -3.12949 -0.00000 -0.00000 0.00000 0.00000 -3.12949 D19 0.01024 -0.00000 -0.00000 0.00000 0.00000 0.01024 D20 -0.87090 -0.00000 0.00000 -0.00001 -0.00000 -0.87090 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00000 -3.02768 D22 1.18543 0.00000 0.00000 -0.00001 -0.00000 1.18542 D23 2.25201 0.00000 0.00000 -0.00001 -0.00000 2.25200 D24 0.09523 -0.00000 0.00001 -0.00001 -0.00000 0.09522 D25 -1.97485 0.00000 0.00001 -0.00001 -0.00000 -1.97486 D26 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D27 -3.12532 0.00000 0.00000 -0.00000 -0.00000 -3.12532 D28 0.00164 -0.00000 -0.00000 0.00000 -0.00000 0.00164 D29 -3.14063 -0.00000 -0.00000 0.00001 0.00000 -3.14062 D30 1.15022 -0.00000 -0.00000 0.00000 0.00000 1.15022 D31 -1.34930 -0.00000 -0.00000 0.00001 0.00000 -1.34930 D32 -2.65787 -0.00000 -0.00000 0.00001 0.00000 -2.65787 D33 -3.01822 0.00000 -0.00000 0.00000 0.00000 -3.01822 D34 0.76545 0.00000 -0.00001 0.00001 0.00000 0.76545 D35 -0.54313 -0.00000 -0.00001 0.00001 0.00000 -0.54312 D36 -0.92322 0.00000 -0.00000 0.00000 0.00000 -0.92322 D37 2.86044 0.00000 -0.00001 0.00001 0.00000 2.86045 D38 1.55187 -0.00000 -0.00001 0.00001 0.00000 1.55187 D39 -0.03801 -0.00000 -0.00000 0.00000 0.00000 -0.03801 D40 -2.56365 -0.00000 -0.00000 0.00000 0.00000 -2.56365 D41 2.45020 -0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 -0.00000 -0.00000 -0.00000 -0.07544 D43 0.10062 0.00000 0.00000 -0.00000 -0.00000 0.10062 D44 2.67405 0.00000 -0.00000 0.00000 0.00000 2.67406 D45 -2.36192 0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 0.00000 0.00000 -0.00000 0.00000 0.21152 D47 -2.85201 0.00000 -0.00001 0.00002 0.00001 -2.85201 D48 0.30403 0.00000 -0.00001 0.00002 0.00000 0.30403 D49 -0.25662 -0.00000 -0.00001 0.00001 0.00000 -0.25662 D50 2.89942 -0.00000 -0.00001 0.00001 0.00000 2.89943 D51 2.32272 -0.00000 -0.00001 0.00002 0.00001 2.32272 D52 -0.80442 -0.00000 -0.00001 0.00002 0.00001 -0.80442 D53 0.02924 0.00000 0.00002 -0.00003 -0.00001 0.02923 D54 3.04149 -0.00000 0.00001 -0.00002 -0.00001 3.04148 D55 -2.52228 0.00000 0.00002 -0.00002 -0.00001 -2.52229 D56 0.48997 -0.00000 0.00001 -0.00001 -0.00001 0.48997 D57 1.18966 0.00000 0.00002 -0.00003 -0.00001 1.18965 D58 -2.08128 -0.00000 0.00001 -0.00002 -0.00001 -2.08128 D59 -0.21534 -0.00000 0.00000 -0.00001 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00001 -0.00000 -2.84948 D68 0.46768 0.00000 0.00001 -0.00001 -0.00000 0.46768 D69 0.48373 0.00000 0.00000 -0.00000 -0.00000 0.48372 D70 -2.48230 0.00000 0.00001 -0.00001 -0.00000 -2.48231 D71 -0.25661 0.00000 -0.00000 0.00000 0.00000 -0.25661 D72 2.69707 -0.00000 -0.00001 0.00001 0.00000 2.69708 D73 2.76797 -0.00000 -0.00001 0.00002 0.00001 2.76797 D74 -0.23982 0.00000 -0.00001 0.00001 0.00000 -0.23982 D75 -0.09038 0.00000 -0.00002 0.00003 0.00001 -0.09037 D76 3.02405 -0.00000 -0.00002 0.00004 0.00001 3.02407 D77 1.24878 0.00000 -0.00002 0.00003 0.00001 1.24879 D78 -1.91997 -0.00000 -0.00002 0.00004 0.00001 -1.91996 D79 -2.68707 0.00000 -0.00002 0.00003 0.00001 -2.68707 D80 0.42736 -0.00000 -0.00002 0.00003 0.00001 0.42737 D81 0.00528 0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13986 -0.00000 0.00000 0.00001 0.00001 3.13987 D84 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D85 3.14020 0.00000 0.00003 0.00004 0.00006 3.14027 D86 -0.00140 0.00000 0.00002 0.00004 0.00007 -0.00133 D87 -0.00216 0.00000 0.00003 0.00004 0.00007 -0.00209 D88 3.13943 0.00000 0.00002 0.00005 0.00007 3.13950 D89 -3.14155 -0.00000 -0.00000 0.00001 0.00001 -3.14154 D90 0.00014 -0.00000 0.00000 0.00001 0.00001 0.00015 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14144 0.00000 0.00000 0.00000 0.00001 -3.14143 D93 -3.14140 0.00000 0.00000 -0.00001 -0.00000 -3.14141 D94 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D96 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00001 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.253154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734466 5.275611 7.319865 2 9 0 -1.123708 7.877765 3.771967 3 9 0 3.834766 9.718646 3.963135 4 8 0 3.139286 5.677170 4.877658 5 1 0 3.376053 5.429665 3.957819 6 7 0 5.317150 7.407705 0.969209 7 7 0 4.493992 6.002648 2.518419 8 7 0 4.996582 7.113332 3.109797 9 7 0 2.017315 7.547411 8.471937 10 7 0 -0.449403 9.374782 15.437087 11 6 0 4.706568 6.229381 1.236521 12 6 0 5.477573 7.936978 2.169231 13 6 0 4.934309 7.259647 4.554731 14 6 0 3.530831 6.986901 5.059494 15 6 0 2.381046 8.044352 4.920963 16 6 0 1.044955 7.519990 4.567184 17 6 0 0.091354 8.347373 4.105532 18 6 0 0.283926 9.777836 4.192994 19 6 0 1.559355 10.217588 4.182324 20 6 0 2.589797 9.395657 4.384947 21 6 0 3.040301 7.614703 6.291621 22 6 0 2.291262 6.927537 7.363605 23 6 0 1.091214 5.481701 8.896195 24 6 0 1.333767 6.743503 9.357617 25 6 0 0.942749 7.293562 10.668697 26 6 0 0.245994 6.522727 11.606136 27 6 0 -0.114181 7.052551 12.832144 28 6 0 0.220512 8.374476 13.142543 29 6 0 0.916256 9.154820 12.215222 30 6 0 1.271300 8.614223 10.991329 31 6 0 -0.150242 8.927980 14.412025 32 1 0 4.411115 5.520679 0.476176 33 1 0 5.924881 8.892580 2.399240 34 1 0 0.837914 6.466515 4.696133 35 1 0 -0.579230 10.398149 4.428313 36 1 0 3.647506 8.419842 6.691305 37 1 0 0.582004 4.666737 9.388061 38 1 0 -0.021293 5.496619 11.382638 39 1 0 -0.653735 6.447300 13.551164 40 1 0 1.175483 10.179283 12.456067 41 1 0 1.810168 9.212306 10.267618 42 1 0 5.279400 8.256006 4.810991 43 1 0 5.595642 6.521762 5.015342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246708 0.000000 3 F 5.951425 5.292622 0.000000 4 O 2.845900 4.923240 4.201616 0.000000 5 H 3.744582 5.125972 4.313445 0.981540 0.000000 6 N 7.596860 7.039962 4.062204 4.797271 4.075818 7 N 5.585468 6.053594 4.041092 2.739922 1.910490 8 N 5.634119 6.203288 2.977526 2.938952 2.485959 9 N 2.562880 5.662586 5.324161 4.204220 5.168006 10 N 9.352100 11.780100 12.252507 11.749577 12.726809 11 C 6.837408 6.567935 4.513250 4.002398 3.132935 12 C 6.900925 6.793319 3.015169 4.232009 3.728546 13 C 4.671333 6.139573 2.757836 2.414668 2.476550 14 C 3.356296 4.910815 2.959191 1.379046 1.913800 15 C 3.720044 3.692052 2.415367 2.486033 2.958763 16 C 3.617999 2.337407 3.603056 2.806885 3.189797 17 C 4.739987 1.344683 3.989211 4.125052 4.395917 18 C 5.670223 2.401867 3.558765 5.043542 5.340707 19 C 5.856446 3.583573 2.339761 4.857476 5.125915 20 C 5.130313 4.058307 1.353586 3.791022 4.065677 21 C 2.869467 4.874097 3.237221 2.400651 3.214615 22 C 1.743788 5.046268 4.662177 2.909038 3.875535 23 C 1.714952 6.074925 7.057893 4.514581 5.441576 24 C 2.543168 6.206868 6.648828 4.946413 5.920720 25 C 3.989188 7.223325 7.694762 6.401065 7.377735 26 C 4.705632 8.067616 9.028215 7.372824 8.335995 27 C 6.079492 9.153520 10.067848 8.703480 9.673114 28 C 6.767467 9.479522 9.956464 9.170771 10.148325 29 C 6.299385 8.779572 8.771120 8.418775 9.386804 30 C 4.984025 7.641833 7.562184 7.035100 8.002603 31 C 8.196991 10.735988 11.210922 10.596836 11.574256 32 H 7.352591 6.859472 5.487621 4.584221 3.633384 33 H 7.406389 7.252367 2.738016 4.923510 4.573562 34 H 3.017620 2.587213 4.482718 2.439740 2.839422 35 H 6.320970 2.660748 4.490154 6.026353 6.368003 36 H 3.733765 5.619686 3.027354 3.327139 4.060393 37 H 2.444654 6.690342 8.095188 5.282462 6.154372 38 H 4.431440 8.050310 9.367163 7.234406 8.165439 39 H 6.775355 9.894432 11.080553 9.497885 10.455000 40 H 7.123134 9.273449 8.911447 9.030938 9.981063 41 H 4.918592 7.251352 6.640925 6.581445 7.521565 42 H 5.267235 6.497879 2.223768 3.351855 3.512669 43 H 4.666090 6.966663 3.798406 2.601149 2.690280 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197521 6.630581 6.149553 0.000000 10 N 15.698472 14.237290 13.665101 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830743 15.431580 12 C 1.321332 2.197953 1.339556 7.200643 14.602477 13 C 3.608941 2.433206 1.453658 4.892460 12.324115 14 C 4.483128 2.890241 2.442484 3.774874 11.368319 15 C 4.964110 3.795434 3.314838 3.603980 10.971342 16 C 5.586563 4.289012 4.231395 4.024094 11.127809 17 C 6.166721 5.234490 5.155154 4.838880 11.390878 18 C 6.429903 5.897534 5.521053 5.127260 11.275187 19 C 5.686877 5.398740 4.754077 5.073495 11.463643 20 C 4.801841 4.315367 3.553538 4.521862 11.462415 21 C 5.792664 4.353044 3.768609 2.409317 9.945625 22 C 7.090477 5.402154 5.044617 1.299112 8.870251 23 C 9.187226 7.247503 7.169136 2.303219 7.766135 24 C 9.309881 7.570371 7.251775 1.377656 6.860268 25 C 10.640887 8.983587 8.579220 2.458635 5.385824 26 C 11.817107 10.045028 9.752163 3.743095 4.826384 27 C 13.052000 11.345064 10.983971 4.878480 3.505832 28 C 13.232552 11.694452 11.182903 5.072188 2.591202 29 C 12.202175 10.805757 10.184571 4.219985 3.506255 30 C 10.875085 9.433784 8.845843 2.835835 4.827425 31 C 14.591536 13.099021 12.550821 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588954 16.195913 33 H 2.149227 3.226972 2.128932 7.345488 14.520657 34 H 5.902487 4.280715 4.497705 4.100734 11.201932 35 H 7.461599 6.978948 6.604407 5.587455 11.056999 36 H 6.046033 4.896156 4.044029 2.566965 9.704910 37 H 10.040497 8.017499 8.055490 3.346295 7.734352 38 H 11.857096 9.960836 9.809829 4.102908 5.626898 39 H 13.959922 12.182704 11.890829 5.843226 3.488353 40 H 12.521300 11.278902 10.552422 4.848579 3.489119 41 H 10.100293 8.806526 8.111308 2.457489 5.644065 42 H 3.934505 3.309136 2.068757 4.954375 12.123727 43 H 4.151342 2.778082 2.083250 5.079806 12.381238 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070788 3.611934 1.516220 0.000000 15 C 4.719882 4.143916 2.696115 1.568248 0.000000 16 C 5.115310 5.056893 3.898077 2.589620 1.478261 17 C 5.832437 5.738384 4.983888 3.819808 2.449375 18 C 6.394687 5.870123 5.300773 4.368356 2.816526 19 C 5.872691 4.960459 4.503156 3.885033 2.437974 20 C 4.941519 3.921275 3.176177 2.672576 1.468643 21 C 5.499963 4.799819 2.594247 1.467274 1.580480 22 C 6.622861 6.176818 3.871145 2.617057 2.687348 23 C 8.502965 8.397653 6.064550 4.789325 4.902378 24 C 8.808650 8.382625 6.024783 4.833239 4.740559 25 C 10.211012 9.655027 7.301663 6.185093 5.972339 26 C 11.292108 10.882312 8.499744 7.339219 7.180900 27 C 12.584740 12.072599 9.697716 8.585133 8.354436 28 C 12.902693 12.175454 9.859677 8.844166 8.507130 29 C 11.977334 11.100031 8.855481 7.920879 7.522298 30 C 10.613426 9.796980 7.528765 6.552887 6.197228 31 C 14.299124 13.510751 11.216160 10.236598 9.862478 32 H 1.080591 3.137239 4.464567 4.891984 5.499658 33 H 3.151004 1.079890 2.879904 4.054631 4.431404 34 H 5.195347 5.483971 4.174865 2.766701 2.218417 35 H 7.450223 6.917057 6.345494 5.378439 3.813961 36 H 5.972805 4.902189 2.750792 2.174797 2.208851 37 H 9.268306 9.315181 7.001915 5.728459 5.882160 38 H 11.217545 11.003625 8.618966 7.404099 7.349519 39 H 13.432452 13.013857 10.621767 9.482100 9.286594 40 H 12.407598 11.373430 9.224107 8.393347 7.923958 41 H 9.942217 8.981102 6.797809 5.919262 5.502430 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892997 3.180743 1.092702 2.117014 3.558204 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446014 0.000000 19 C 2.773042 2.378787 1.349154 0.000000 20 C 2.436775 2.723819 2.345197 1.333581 0.000000 21 C 2.638950 3.743271 4.084236 3.662969 2.647670 22 C 3.118373 4.179781 4.712364 4.634724 3.879838 23 C 4.785090 5.671176 6.420949 6.698384 6.157609 24 C 4.861542 5.630309 6.081338 6.237292 5.773991 25 C 6.106568 6.701531 6.967094 7.141650 6.827670 26 C 7.154000 7.720901 8.096410 8.395826 8.117432 27 C 8.358926 8.824543 9.067556 9.361493 9.173700 28 C 8.657172 9.037974 9.059132 9.245273 9.129721 29 C 7.821874 8.191428 8.071192 8.128376 8.010739 30 C 6.520599 6.991257 6.967515 7.001164 6.781840 31 C 10.016578 10.325661 10.263497 10.451440 10.405231 32 H 5.662564 6.310528 6.997986 6.627898 5.797512 33 H 5.513408 6.102354 5.985115 4.898250 3.913937 34 H 1.081343 2.108029 3.394834 3.854221 3.427214 35 H 3.307728 2.181640 1.088670 2.160246 3.324095 36 H 3.477772 4.397464 4.404473 3.726560 2.718501 37 H 5.621052 6.457006 7.293895 7.672474 7.171127 38 H 7.188973 7.816378 8.373349 8.753886 8.425436 39 H 9.205873 9.663611 9.977325 10.338665 10.160356 40 H 8.326065 8.617579 8.320722 8.282732 8.231484 41 H 5.995367 6.455519 6.288903 6.172868 5.936940 42 H 4.304845 5.236588 5.258579 4.252265 2.951997 43 H 4.680391 5.870077 6.284314 5.535762 4.206159 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890043 2.424744 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331151 7.342323 9.050966 9.478680 10.911470 33 H 5.010429 6.458290 8.786856 8.609057 9.785828 34 H 2.952020 3.072485 4.321404 4.695958 6.030466 35 H 4.931581 5.375948 6.850096 6.427599 7.134233 36 H 1.084756 2.125644 4.475359 3.908033 4.940027 37 H 4.931700 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475072 6.207052 7.351569 43 H 3.058296 4.074055 6.035943 6.088358 7.362440 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247448 13.643393 12.776002 11.401618 33 H 11.073974 12.194321 12.174844 11.023094 9.775341 34 H 6.935537 8.212465 8.681206 7.985600 6.665580 35 H 8.198844 9.057244 8.981795 8.026101 7.048406 36 H 6.270957 7.330053 7.305123 6.205931 4.916742 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632116 9.740529 9.747879 8.641037 7.374942 43 H 8.488657 9.694648 9.918466 8.981532 7.667513 31 32 33 34 35 31 C 0.000000 32 H 15.054022 0.000000 33 H 13.461627 4.166458 0.000000 34 H 10.071436 5.609850 6.085946 0.000000 35 H 10.100492 8.019517 6.977631 4.187812 0.000000 36 H 8.619201 6.900440 4.881776 3.961061 5.186534 37 H 6.628318 9.737197 9.759493 5.031787 7.667898 38 H 4.579089 11.772755 11.295618 6.810895 8.526367 39 H 2.673642 14.052282 13.176607 8.979808 9.941889 40 H 2.673776 13.254799 11.196078 8.609017 8.220205 41 H 4.593491 10.782642 8.885070 6.286977 6.419730 42 H 11.050449 5.198708 2.576512 4.789809 6.249702 43 H 11.273985 4.796801 3.545866 4.768744 7.314372 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634300 2.242991 0.000000 39 H 8.333622 4.693493 2.450771 0.000000 40 H 6.514524 6.336644 4.950947 4.298020 0.000000 41 H 4.098027 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882461 10.717468 8.887537 43 H 3.194807 6.906400 8.552388 10.579249 9.395726 41 42 43 41 H 0.000000 42 H 6.536425 0.000000 43 H 7.011080 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202535 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4411658965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000032 0.000030 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3427 1148. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000927 0.000000096 -0.000000476 2 9 0.000000661 0.000001955 -0.000000458 3 9 0.000001379 -0.000000189 0.000000601 4 8 -0.000000461 -0.000000069 -0.000000128 5 1 -0.000000417 0.000000032 -0.000000323 6 7 0.000000890 -0.000000174 0.000000611 7 7 -0.000000019 -0.000000131 0.000000070 8 7 0.000000541 -0.000000436 0.000000369 9 7 -0.000000258 -0.000000233 -0.000000015 10 7 -0.000000689 -0.000000459 0.000000172 11 6 0.000000399 0.000000098 0.000000076 12 6 0.000000852 -0.000000242 0.000000510 13 6 0.000000239 -0.000000676 0.000000369 14 6 0.000000087 0.000000208 0.000000156 15 6 0.000000446 -0.000000039 0.000000121 16 6 0.000000322 0.000000876 -0.000000248 17 6 0.000000736 0.000001283 -0.000000215 18 6 0.000001294 0.000001482 0.000000056 19 6 0.000001237 0.000000595 0.000000416 20 6 0.000001350 0.000000497 0.000000596 21 6 0.000000187 -0.000000211 0.000000211 22 6 -0.000000507 -0.000000082 -0.000000238 23 6 -0.000001274 0.000000036 -0.000000570 24 6 -0.000000709 -0.000000170 -0.000000285 25 6 -0.000000737 -0.000000268 -0.000000271 26 6 -0.000001240 -0.000000144 -0.000000457 27 6 -0.000001158 -0.000000261 -0.000000501 28 6 -0.000000648 -0.000000327 -0.000000147 29 6 -0.000000258 -0.000000575 0.000000071 30 6 -0.000000206 -0.000000330 0.000000110 31 6 -0.000000645 -0.000000725 -0.000000415 32 1 0.000000227 0.000000312 -0.000000014 33 1 0.000001264 -0.000000646 0.000000855 34 1 -0.000000069 0.000000984 -0.000000457 35 1 0.000001552 0.000001529 0.000000137 36 1 0.000000394 -0.000000584 0.000000372 37 1 -0.000001520 0.000000155 -0.000000784 38 1 -0.000001546 0.000000028 -0.000000760 39 1 -0.000001521 -0.000000155 -0.000000672 40 1 0.000000164 -0.000000676 0.000000347 41 1 0.000000116 -0.000000519 0.000000266 42 1 0.000000622 -0.000000848 0.000000625 43 1 -0.000000151 -0.000000997 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000049 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 39 DE= -1.55D-11 DEPred=-8.25D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00039 0.00170 0.00272 0.00359 0.00989 Eigenvalues --- 0.01208 0.01495 0.01517 0.01548 0.01809 Eigenvalues --- 0.01852 0.01906 0.01936 0.02045 0.02100 Eigenvalues --- 0.02120 0.02170 0.02177 0.02206 0.02210 Eigenvalues --- 0.02214 0.02231 0.02236 0.02245 0.02385 Eigenvalues --- 0.02431 0.02476 0.02534 0.02588 0.02611 Eigenvalues --- 0.02870 0.03543 0.04370 0.05255 0.05412 Eigenvalues --- 0.05711 0.05838 0.06200 0.06572 0.07451 Eigenvalues --- 0.08134 0.08610 0.09175 0.10061 0.12461 Eigenvalues --- 0.13017 0.14903 0.15837 0.15895 0.15986 Eigenvalues --- 0.15991 0.16001 0.16006 0.16013 0.16150 Eigenvalues --- 0.16525 0.17701 0.19742 0.20690 0.21224 Eigenvalues --- 0.22035 0.22416 0.22854 0.22952 0.23952 Eigenvalues --- 0.24157 0.24229 0.24398 0.24464 0.24989 Eigenvalues --- 0.25097 0.25821 0.25948 0.26635 0.28314 Eigenvalues --- 0.29315 0.30082 0.30697 0.31838 0.32417 Eigenvalues --- 0.33268 0.33949 0.34409 0.35005 0.35097 Eigenvalues --- 0.35262 0.35338 0.35415 0.35421 0.35476 Eigenvalues --- 0.35529 0.35618 0.35764 0.35826 0.35966 Eigenvalues --- 0.36016 0.36278 0.36835 0.40451 0.42234 Eigenvalues --- 0.42759 0.43718 0.44378 0.46036 0.46517 Eigenvalues --- 0.46917 0.47819 0.48317 0.49462 0.50275 Eigenvalues --- 0.50937 0.51509 0.52084 0.52511 0.53453 Eigenvalues --- 0.54952 0.56425 0.57018 0.58980 0.60988 Eigenvalues --- 0.64996 0.67411 1.33806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.33527354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63541 0.36459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96356 -0.00000 -0.00000 -0.00001 -0.00001 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77534 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 -0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 -0.00000 0.00000 0.00000 1.87383 A20 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 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0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 -0.00000 0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A68 2.09390 -0.00000 -0.00000 0.00000 -0.00000 2.09390 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12509 -0.00000 -0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 -0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D4 3.14013 0.00000 0.00000 0.00000 0.00000 3.14014 D5 -0.81326 -0.00000 -0.00000 -0.00000 -0.00000 -0.81327 D6 1.73323 -0.00000 -0.00000 -0.00000 -0.00000 1.73323 D7 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 D8 -0.00819 -0.00000 -0.00000 0.00000 0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 -0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 0.00000 0.00000 0.00000 3.12646 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 3.04149 D55 -2.52229 0.00000 0.00000 0.00002 0.00002 -2.52226 D56 0.48997 -0.00000 0.00000 0.00001 0.00001 0.48998 D57 1.18965 0.00000 0.00000 0.00002 0.00003 1.18967 D58 -2.08128 -0.00000 0.00000 0.00001 0.00002 -2.08127 D59 -0.21534 -0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 -0.00000 2.31323 D62 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00001 -2.84947 D68 0.46768 0.00000 0.00000 0.00001 0.00001 0.46769 D69 0.48372 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48231 0.00000 0.00000 0.00001 0.00001 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25662 D72 2.69708 -0.00000 -0.00000 -0.00001 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-0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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=-1.311499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734430 5.275626 7.319852 2 9 0 -1.123720 7.877741 3.771935 3 9 0 3.834737 9.718648 3.963098 4 8 0 3.139288 5.677175 4.877662 5 1 0 3.376064 5.429666 3.957826 6 7 0 5.317194 7.407692 0.969226 7 7 0 4.494020 6.002646 2.518436 8 7 0 4.996595 7.113338 3.109811 9 7 0 2.017295 7.547421 8.471932 10 7 0 -0.449336 9.374763 15.437119 11 6 0 4.706615 6.229368 1.236540 12 6 0 5.477595 7.936979 2.169245 13 6 0 4.934301 7.259666 4.554744 14 6 0 3.530821 6.986912 5.059492 15 6 0 2.381030 8.044351 4.920946 16 6 0 1.044944 7.519979 4.567158 17 6 0 0.091337 8.347356 4.105508 18 6 0 0.283898 9.777822 4.192977 19 6 0 1.559325 10.217577 4.182308 20 6 0 2.589774 9.395656 4.384927 21 6 0 3.040274 7.614716 6.291613 22 6 0 2.291233 6.927550 7.363595 23 6 0 1.091184 5.481714 8.896184 24 6 0 1.333746 6.743513 9.357611 25 6 0 0.942742 7.293566 10.668697 26 6 0 0.245966 6.522739 11.606127 27 6 0 -0.114191 7.052557 12.832142 28 6 0 0.220541 8.374468 13.142559 29 6 0 0.916306 9.154805 12.215247 30 6 0 1.271332 8.614214 10.991346 31 6 0 -0.150193 8.927965 14.412050 32 1 0 4.411178 5.520656 0.476197 33 1 0 5.924895 8.892584 2.399251 34 1 0 0.837912 6.466502 4.696099 35 1 0 -0.579261 10.398128 4.428306 36 1 0 3.647471 8.419861 6.691299 37 1 0 0.581976 4.666749 9.388052 38 1 0 -0.021353 5.496643 11.382615 39 1 0 -0.653762 6.447313 13.551155 40 1 0 1.175564 10.179257 12.456106 41 1 0 1.810217 9.212290 10.267643 42 1 0 5.279380 8.256032 4.810998 43 1 0 5.595637 6.521793 5.015369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246688 0.000000 3 F 5.951431 5.292615 0.000000 4 O 2.845903 4.923247 4.201616 0.000000 5 H 3.744584 5.125980 4.313440 0.981540 0.000000 6 N 7.596865 7.039993 4.062199 4.797273 4.075819 7 N 5.585471 6.053614 4.041086 2.739922 1.910491 8 N 5.634123 6.203303 2.977524 2.938953 2.485961 9 N 2.562880 5.662601 5.324181 4.204220 5.168006 10 N 9.352100 11.780168 12.252538 11.749575 12.726808 11 C 6.837411 6.567965 4.513243 4.002399 3.132936 12 C 6.900930 6.793341 3.015168 4.232010 3.728548 13 C 4.671340 6.139579 2.757839 2.414668 2.476553 14 C 3.356299 4.910817 2.959193 1.379047 1.913800 15 C 3.720038 3.692053 2.415369 2.486031 2.958761 16 C 3.617988 2.337407 3.603052 2.806887 3.189798 17 C 4.739967 1.344683 3.989206 4.125057 4.395925 18 C 5.670199 2.401868 3.558765 5.043545 5.340715 19 C 5.856426 3.583569 2.339762 4.857474 5.125917 20 C 5.130307 4.058308 1.353586 3.791023 4.065678 21 C 2.869468 4.874095 3.237233 2.400651 3.214616 22 C 1.743788 5.046265 4.662190 2.909038 3.875536 23 C 1.714952 6.074922 7.057905 4.514583 5.441578 24 C 2.543167 6.206882 6.648846 4.946413 5.920720 25 C 3.989188 7.223355 7.694785 6.401065 7.377735 26 C 4.705632 8.067628 9.028233 7.372824 8.335996 27 C 6.079492 9.153547 10.067870 8.703480 9.673114 28 C 6.767466 9.479576 9.956492 9.170769 10.148325 29 C 6.299385 8.779642 8.771153 8.418772 9.386803 30 C 4.984024 7.641895 7.562215 7.035097 8.002602 31 C 8.196991 10.736050 11.210952 10.596834 11.574255 32 H 7.352594 6.859507 5.487614 4.584222 3.633385 33 H 7.406395 7.252388 2.738021 4.923512 4.573565 34 H 3.017617 2.587214 4.482711 2.439740 2.839417 35 H 6.320935 2.660753 4.490155 6.026352 6.368010 36 H 3.733767 5.619683 3.027374 3.327139 4.060394 37 H 2.444654 6.690339 8.095200 5.282464 6.154374 38 H 4.431440 8.050297 9.367176 7.234408 8.165440 39 H 6.775356 9.894449 11.080572 9.497885 10.455001 40 H 7.123134 9.273538 8.911484 9.030934 9.981061 41 H 4.918591 7.251429 6.640961 6.581441 7.521563 42 H 5.267242 6.497880 2.223774 3.351856 3.512671 43 H 4.666100 6.966669 3.798411 2.601151 2.690287 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197527 6.630581 6.149552 0.000000 10 N 15.698476 14.237286 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431584 12 C 1.321332 2.197953 1.339556 7.200645 14.602473 13 C 3.608941 2.433207 1.453658 4.892452 12.324093 14 C 4.483131 2.890242 2.442485 3.774874 11.368316 15 C 4.964120 3.795437 3.314841 3.603989 10.971365 16 C 5.586577 4.289019 4.231402 4.024112 11.127854 17 C 6.166751 5.234509 5.155169 4.838891 11.390930 18 C 6.429942 5.897556 5.521071 5.127261 11.275230 19 C 5.686909 5.398755 4.754090 5.073494 11.463674 20 C 4.801857 4.315375 3.553545 4.521871 11.462442 21 C 5.792670 4.353046 3.768611 2.409316 9.945623 22 C 7.090482 5.402156 5.044618 1.299112 8.870251 23 C 9.187231 7.247505 7.169138 2.303219 7.766135 24 C 9.309887 7.570371 7.251774 1.377656 6.860268 25 C 10.640893 8.983585 8.579217 2.458635 5.385824 26 C 11.817113 10.045028 9.752162 3.743095 4.826384 27 C 13.052006 11.345063 10.983967 4.878479 3.505833 28 C 13.232557 11.694449 11.182896 5.072188 2.591202 29 C 12.202181 10.805752 10.184562 4.219985 3.506254 30 C 10.875090 9.433780 8.845835 2.835835 4.827424 31 C 14.591541 13.099017 12.550812 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588960 16.195923 33 H 2.149227 3.226973 2.128932 7.345492 14.520651 34 H 5.902490 4.280712 4.497704 4.100762 11.201987 35 H 7.461643 6.978971 6.604425 5.587445 11.057039 36 H 6.046038 4.896157 4.044031 2.566959 9.704897 37 H 10.040503 8.017501 8.055492 3.346295 7.734353 38 H 11.857102 9.960838 9.809831 4.102908 5.626899 39 H 13.959928 12.182704 11.890827 5.843226 3.488354 40 H 12.521305 11.278897 10.552410 4.848579 3.489118 41 H 10.100298 8.806521 8.111298 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954368 12.123704 43 H 4.151340 2.778083 2.083249 5.079790 12.381195 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611937 1.516220 0.000000 15 C 4.719890 4.143924 2.696114 1.568245 0.000000 16 C 5.115323 5.056904 3.898079 2.589621 1.478262 17 C 5.832464 5.738406 4.983893 3.819809 2.449377 18 C 6.394722 5.870152 5.300777 4.368356 2.816527 19 C 5.872717 4.960484 4.503156 3.885029 2.437970 20 C 4.941532 3.921288 3.176177 2.672575 1.468644 21 C 5.499968 4.799824 2.594246 1.467275 1.580480 22 C 6.622865 6.176822 3.871144 2.617058 2.687349 23 C 8.502969 8.397657 6.064550 4.789327 4.902380 24 C 8.808654 8.382628 6.024778 4.833239 4.740567 25 C 10.211016 9.655028 7.301652 6.185093 5.972353 26 C 11.292112 10.882314 8.499739 7.339220 7.180908 27 C 12.584745 12.072600 9.697706 8.585133 8.354448 28 C 12.902698 12.175452 9.859660 8.844164 8.507150 29 C 11.977339 11.100028 8.855459 7.920876 7.522324 30 C 10.613431 9.796978 7.528745 6.552884 6.197252 31 C 14.299129 13.510749 11.216140 10.236596 9.862501 32 H 1.080591 3.137240 4.464567 4.891987 5.499667 33 H 3.151004 1.079890 2.879904 4.054634 4.431413 34 H 5.195348 5.483972 4.174865 2.766702 2.218418 35 H 7.450262 6.917089 6.345494 5.378434 3.813959 36 H 5.972809 4.902194 2.750791 2.174797 2.208852 37 H 9.268310 9.315185 7.001916 5.728461 5.882162 38 H 11.217549 11.003630 8.618967 7.404102 7.349519 39 H 13.432456 13.013859 10.621760 9.482101 9.286603 40 H 12.407603 11.373426 9.224080 8.393343 7.923989 41 H 9.942222 8.981099 6.797783 5.919258 5.502461 42 H 4.148756 2.668322 1.085123 2.174828 2.908149 43 H 3.892997 3.180741 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773037 2.378784 1.349152 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743267 4.084227 3.662958 2.647669 22 C 3.118377 4.179776 4.712352 4.634712 3.879838 23 C 4.785095 5.671171 6.420935 6.698372 6.157610 24 C 4.861558 5.630318 6.081336 6.237288 5.773998 25 C 6.106594 6.701554 6.967105 7.141657 6.827684 26 C 7.154015 7.720908 8.096406 8.395822 8.117439 27 C 8.358950 8.824562 9.067564 9.361497 9.173712 28 C 8.657211 9.038015 9.059162 9.245295 9.129743 29 C 7.821923 8.191484 8.071239 8.128411 8.010769 30 C 6.520644 6.991307 6.967555 7.001194 6.781867 31 C 10.016620 10.325709 10.263534 10.451467 10.405256 32 H 5.662578 6.310560 6.998026 6.627926 5.797526 33 H 5.513419 6.102375 5.985143 4.898275 3.913952 34 H 1.081342 2.108029 3.394835 3.854216 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324096 36 H 3.477774 4.397461 4.404463 3.726550 2.718502 37 H 5.621057 6.457001 7.293882 7.672462 7.171128 38 H 7.188973 7.816364 8.373324 8.753866 8.425433 39 H 9.205890 9.663622 9.977323 10.338662 10.160364 40 H 8.326123 8.617650 8.320788 8.282782 8.231522 41 H 5.995422 6.455584 6.288961 6.172912 5.936976 42 H 4.304844 5.236587 5.258577 4.252261 2.951993 43 H 4.680393 5.870081 6.284316 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331156 7.342328 9.050970 9.478686 10.911477 33 H 5.010435 6.458295 8.786861 8.609060 9.785829 34 H 2.952026 3.072499 4.321420 4.695986 6.030503 35 H 4.931564 5.375925 6.850069 6.427585 7.134233 36 H 1.084756 2.125643 4.475358 3.908029 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207047 7.351559 43 H 3.058293 4.074051 6.035941 6.088344 7.362417 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643402 12.776012 11.401627 33 H 11.073977 12.194321 12.174841 11.023089 9.775338 34 H 6.935564 8.212501 8.681254 7.985657 6.665633 35 H 8.198826 9.057240 8.981820 8.026146 7.048442 36 H 6.270952 7.330046 7.305112 6.205917 4.916729 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632111 9.740519 9.747861 8.641014 7.374921 43 H 8.488643 9.694627 9.918431 8.981488 7.667473 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461623 4.166459 0.000000 34 H 10.071488 5.609851 6.085949 0.000000 35 H 10.100526 8.019562 6.977661 4.187812 0.000000 36 H 8.619189 6.900444 4.881782 3.961068 5.186515 37 H 6.628317 9.737202 9.759498 5.031803 7.667871 38 H 4.579089 11.772759 11.295623 6.810907 8.526325 39 H 2.673641 14.052289 13.176609 8.979837 9.941874 40 H 2.673776 13.254810 11.196071 8.609081 8.220273 41 H 4.593491 10.782652 8.885064 6.287037 6.419787 42 H 11.050428 5.198707 2.576511 4.789808 6.249696 43 H 11.273945 4.796802 3.545862 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634299 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514507 6.336643 4.950947 4.298020 0.000000 41 H 4.098010 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882463 10.717462 8.887507 43 H 3.194801 6.906398 8.552387 10.579233 9.395672 41 42 43 41 H 0.000000 42 H 6.536398 0.000000 43 H 7.011031 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202519 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4400404730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000010 -0.000004 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3106 2923. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000999 0.000000084 -0.000000518 2 9 0.000000681 0.000001939 -0.000000452 3 9 0.000001148 -0.000000113 0.000000828 4 8 -0.000000461 -0.000000090 -0.000000292 5 1 -0.000000399 0.000000148 -0.000000113 6 7 0.000000865 0.000000012 0.000000231 7 7 0.000000254 0.000000147 0.000000190 8 7 0.000000372 -0.000000495 0.000000237 9 7 -0.000000321 -0.000000198 -0.000000014 10 7 -0.000000734 -0.000000588 -0.000000072 11 6 0.000000250 -0.000000047 0.000000234 12 6 0.000000858 -0.000000564 0.000000962 13 6 0.000000391 -0.000000648 0.000000179 14 6 0.000000139 -0.000000304 0.000000080 15 6 0.000000488 0.000000688 -0.000000128 16 6 0.000000442 0.000000857 -0.000000097 17 6 0.000000518 0.000001364 -0.000000176 18 6 0.000001379 0.000001068 0.000000175 19 6 0.000002009 0.000000818 0.000000445 20 6 0.000000882 0.000000259 0.000000176 21 6 0.000000055 -0.000000275 0.000000263 22 6 -0.000000239 -0.000000227 0.000000002 23 6 -0.000001093 0.000000026 -0.000000568 24 6 -0.000000719 -0.000000146 -0.000000367 25 6 -0.000000692 -0.000000228 -0.000000250 26 6 -0.000001156 -0.000000170 -0.000000470 27 6 -0.000001114 -0.000000140 -0.000000417 28 6 -0.000000741 -0.000000419 -0.000000102 29 6 -0.000000320 -0.000000548 0.000000158 30 6 -0.000000263 -0.000000399 0.000000053 31 6 -0.000000564 -0.000000563 -0.000000275 32 1 0.000000167 0.000000358 -0.000000093 33 1 0.000001256 -0.000000629 0.000000818 34 1 -0.000000115 0.000000900 -0.000000383 35 1 0.000001403 0.000001653 0.000000045 36 1 0.000000359 -0.000000514 0.000000393 37 1 -0.000001577 0.000000162 -0.000000840 38 1 -0.000001510 -0.000000018 -0.000000734 39 1 -0.000001484 -0.000000171 -0.000000678 40 1 0.000000082 -0.000000655 0.000000293 41 1 0.000000064 -0.000000488 0.000000233 42 1 0.000000603 -0.000000848 0.000000658 43 1 -0.000000165 -0.000000996 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000108 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 40 DE= -2.96D-11 DEPred=-1.31D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00076 0.00146 0.00219 0.00381 0.00968 Eigenvalues --- 0.01200 0.01496 0.01509 0.01549 0.01810 Eigenvalues --- 0.01852 0.01904 0.01958 0.02037 0.02098 Eigenvalues --- 0.02120 0.02170 0.02177 0.02188 0.02210 Eigenvalues --- 0.02220 0.02230 0.02236 0.02251 0.02375 Eigenvalues --- 0.02433 0.02476 0.02534 0.02587 0.02610 Eigenvalues --- 0.02833 0.03607 0.04516 0.05262 0.05409 Eigenvalues --- 0.05719 0.05829 0.06236 0.06597 0.07459 Eigenvalues --- 0.08088 0.08635 0.09151 0.10000 0.12433 Eigenvalues --- 0.12989 0.14918 0.15826 0.15885 0.15985 Eigenvalues --- 0.15998 0.16003 0.16005 0.16014 0.16148 Eigenvalues --- 0.16505 0.17733 0.19757 0.20586 0.21235 Eigenvalues --- 0.22033 0.22403 0.22867 0.22946 0.23946 Eigenvalues --- 0.24143 0.24157 0.24400 0.24421 0.24989 Eigenvalues --- 0.25103 0.25801 0.25958 0.26642 0.28292 Eigenvalues --- 0.29341 0.30073 0.30631 0.31809 0.32398 Eigenvalues --- 0.33243 0.33971 0.34414 0.35012 0.35093 Eigenvalues --- 0.35269 0.35337 0.35405 0.35420 0.35476 Eigenvalues --- 0.35514 0.35619 0.35757 0.35832 0.35950 Eigenvalues --- 0.36006 0.36255 0.36875 0.40442 0.42236 Eigenvalues --- 0.42757 0.43521 0.44237 0.46038 0.46512 Eigenvalues --- 0.46930 0.47853 0.48303 0.49418 0.50291 Eigenvalues --- 0.51012 0.51402 0.52144 0.52336 0.53367 Eigenvalues --- 0.55036 0.56394 0.56818 0.58979 0.60962 Eigenvalues --- 0.64998 0.67412 1.34474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.45143862D-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: 0.14888 0.85112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 0.00000 2.96356 R22 2.77275 0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77534 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 -0.00000 0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 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2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 -0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 0.00000 2.10873 A62 2.10159 0.00000 0.00000 -0.00000 0.00000 2.10159 A63 2.07287 -0.00000 -0.00000 0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 -0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A68 2.09390 -0.00000 0.00000 -0.00000 0.00000 2.09390 A69 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A71 2.09373 0.00000 0.00000 -0.00000 0.00000 2.09373 A72 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 -0.00000 0.00000 2.07648 A75 2.09786 0.00000 -0.00000 0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 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0.00000 -3.12949 D19 0.01024 0.00000 0.00000 -0.00000 0.00000 0.01024 D20 -0.87090 0.00000 -0.00000 0.00000 -0.00000 -0.87090 D21 -3.02768 0.00000 -0.00000 0.00000 -0.00000 -3.02768 D22 1.18543 0.00000 -0.00000 0.00000 -0.00000 1.18543 D23 2.25201 -0.00000 -0.00000 0.00000 -0.00000 2.25201 D24 0.09523 0.00000 -0.00001 0.00000 -0.00000 0.09523 D25 -1.97485 -0.00000 -0.00001 0.00000 -0.00000 -1.97485 D26 -0.00784 0.00000 0.00000 -0.00000 0.00000 -0.00784 D27 -3.12531 0.00000 -0.00000 0.00000 0.00000 -3.12531 D28 0.00164 0.00000 0.00000 -0.00000 0.00000 0.00164 D29 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D30 1.15022 0.00000 0.00000 -0.00000 0.00000 1.15022 D31 -1.34930 0.00000 0.00001 -0.00000 0.00000 -1.34930 D32 -2.65788 0.00000 0.00001 -0.00000 0.00000 -2.65787 D33 -3.01822 -0.00000 0.00000 -0.00000 0.00000 -3.01822 D34 0.76544 0.00000 0.00001 -0.00000 0.00000 0.76545 D35 -0.54313 0.00000 0.00001 -0.00000 0.00000 -0.54313 D36 -0.92322 0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00001 0.00001 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 0.00000 -0.23982 D75 -0.09039 0.00000 0.00002 -0.00000 0.00001 -0.09037 D76 3.02404 0.00000 0.00002 -0.00001 0.00001 3.02406 D77 1.24877 0.00000 0.00002 -0.00000 0.00001 1.24878 D78 -1.91998 0.00000 0.00002 -0.00001 0.00001 -1.91997 D79 -2.68708 0.00000 0.00001 -0.00000 0.00001 -2.68707 D80 0.42735 0.00000 0.00002 -0.00001 0.00001 0.42736 D81 0.00529 -0.00000 -0.00000 0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 -0.00001 0.00000 -0.00000 -3.13558 D83 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13986 D84 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D85 3.14025 0.00000 0.00002 0.00000 0.00002 3.14027 D86 -0.00136 0.00000 0.00002 0.00000 0.00002 -0.00134 D87 -0.00211 0.00000 0.00002 0.00000 0.00003 -0.00209 D88 3.13947 0.00000 0.00002 0.00000 0.00003 3.13949 D89 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14154 D90 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D93 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.850997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734448 5.275617 7.319859 2 9 0 -1.123713 7.877762 3.771952 3 9 0 3.834757 9.718645 3.963118 4 8 0 3.139285 5.677172 4.877659 5 1 0 3.376053 5.429665 3.957821 6 7 0 5.317171 7.407698 0.969217 7 7 0 4.494002 6.002646 2.518426 8 7 0 4.996587 7.113333 3.109804 9 7 0 2.017305 7.547415 8.471934 10 7 0 -0.449376 9.374774 15.437100 11 6 0 4.706587 6.229376 1.236529 12 6 0 5.477585 7.936976 2.169238 13 6 0 4.934305 7.259652 4.554737 14 6 0 3.530826 6.986905 5.059493 15 6 0 2.381040 8.044352 4.920955 16 6 0 1.044950 7.519988 4.567171 17 6 0 0.091348 8.347371 4.105521 18 6 0 0.283917 9.777834 4.192989 19 6 0 1.559346 10.217585 4.182319 20 6 0 2.589790 9.395657 4.384939 21 6 0 3.040289 7.614708 6.291617 22 6 0 2.291247 6.927542 7.363600 23 6 0 1.091200 5.481706 8.896190 24 6 0 1.333757 6.743507 9.357614 25 6 0 0.942745 7.293563 10.668697 26 6 0 0.245992 6.522728 11.606137 27 6 0 -0.114175 7.052549 12.832148 28 6 0 0.220524 8.374473 13.142550 29 6 0 0.916266 9.154817 12.215228 30 6 0 1.271303 8.614222 10.991332 31 6 0 -0.150222 8.927974 14.412036 32 1 0 4.411140 5.520670 0.476184 33 1 0 5.924891 8.892578 2.399246 34 1 0 0.837912 6.466512 4.696115 35 1 0 -0.579239 10.398146 4.428314 36 1 0 3.647491 8.419848 6.691303 37 1 0 0.581990 4.666742 9.388057 38 1 0 -0.021299 5.496621 11.382637 39 1 0 -0.653727 6.447298 13.551169 40 1 0 1.175498 10.179279 12.456075 41 1 0 1.810170 9.212305 10.267620 42 1 0 5.279393 8.256014 4.810995 43 1 0 5.595638 6.521771 5.015354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951429 5.292619 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744582 5.125975 4.313442 0.981540 0.000000 6 N 7.596863 7.039976 4.062200 4.797273 4.075819 7 N 5.585469 6.053602 4.041087 2.739922 1.910491 8 N 5.634121 6.203295 2.977524 2.938953 2.485960 9 N 2.562880 5.662592 5.324171 4.204220 5.168006 10 N 9.352100 11.780129 12.252522 11.749576 12.726808 11 C 6.837410 6.567948 4.513245 4.002399 3.132936 12 C 6.900927 6.793330 3.015167 4.232010 3.728548 13 C 4.671336 6.139576 2.757837 2.414668 2.476552 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958761 16 C 3.617996 2.337407 3.603054 2.806886 3.189796 17 C 4.739981 1.344683 3.989208 4.125055 4.395920 18 C 5.670213 2.401868 3.558765 5.043543 5.340710 19 C 5.856438 3.583571 2.339762 4.857474 5.125915 20 C 5.130311 4.058308 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057900 4.514582 5.441576 24 C 2.543167 6.206876 6.648837 4.946413 5.920720 25 C 3.989188 7.223339 7.694774 6.401065 7.377735 26 C 4.705632 8.067631 9.028226 7.372824 8.335995 27 C 6.079492 9.153540 10.067861 8.703480 9.673114 28 C 6.767466 9.479546 9.956478 9.170770 10.148325 29 C 6.299385 8.779595 8.771135 8.418773 9.386803 30 C 4.984025 7.641852 7.562198 7.035099 8.002603 31 C 8.196991 10.736014 11.210937 10.596835 11.574255 32 H 7.352593 6.859487 5.487615 4.584222 3.633385 33 H 7.406392 7.252378 2.738018 4.923512 4.573564 34 H 3.017622 2.587213 4.482714 2.439740 2.839417 35 H 6.320955 2.660751 4.490154 6.026352 6.368005 36 H 3.733766 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690344 8.095195 5.282463 6.154373 38 H 4.431440 8.050321 9.367173 7.234406 8.165439 39 H 6.775355 9.894452 11.080565 9.497884 10.455000 40 H 7.123134 9.273475 8.911463 9.030937 9.981062 41 H 4.918592 7.251371 6.640940 6.581444 7.521564 42 H 5.267238 6.497880 2.223772 3.351856 3.512671 43 H 4.666094 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630581 6.149553 0.000000 10 N 15.698474 14.237288 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892457 12.324106 14 C 4.483130 2.890241 2.442484 3.774874 11.368318 15 C 4.964114 3.795434 3.314839 3.603984 10.971352 16 C 5.586569 4.289014 4.231398 4.024103 11.127830 17 C 6.166734 5.234498 5.155161 4.838884 11.390900 18 C 6.429921 5.897543 5.521062 5.127258 11.275203 19 C 5.686891 5.398746 4.754083 5.073493 11.463655 20 C 4.801848 4.315370 3.553540 4.521865 11.462427 21 C 5.792667 4.353045 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251775 1.377656 6.860268 25 C 10.640890 8.983586 8.579219 2.458635 5.385824 26 C 11.817110 10.045027 9.752162 3.743095 4.826384 27 C 13.052003 11.345063 10.983969 4.878479 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805755 10.184568 4.219985 3.506254 30 C 10.875088 9.433783 8.845841 2.835835 4.827424 31 C 14.591538 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902487 4.280712 4.497704 4.100748 11.201958 35 H 7.461620 6.978958 6.604415 5.587447 11.057012 36 H 6.046035 4.896157 4.044030 2.566962 9.704904 37 H 10.040500 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960836 9.809828 4.102908 5.626899 39 H 13.959925 12.182703 11.890827 5.843226 3.488354 40 H 12.521303 11.278901 10.552419 4.848579 3.489119 41 H 10.100295 8.806525 8.111306 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151341 2.778082 2.083250 5.079800 12.381220 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719884 4.143919 2.696115 1.568246 0.000000 16 C 5.115315 5.056898 3.898078 2.589621 1.478262 17 C 5.832449 5.738394 4.983890 3.819809 2.449376 18 C 6.394703 5.870137 5.300775 4.368356 2.816526 19 C 5.872702 4.960471 4.503156 3.885030 2.437972 20 C 4.941524 3.921280 3.176177 2.672575 1.468644 21 C 5.499965 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617058 2.687348 23 C 8.502967 8.397655 6.064550 4.789326 4.902380 24 C 8.808652 8.382627 6.024781 4.833239 4.740564 25 C 10.211014 9.655028 7.301658 6.185093 5.972346 26 C 11.292110 10.882313 8.499740 7.339220 7.180907 27 C 12.584743 12.072599 9.697710 8.585133 8.354444 28 C 12.902695 12.175454 9.859670 8.844165 8.507140 29 C 11.977336 11.100031 8.855473 7.920878 7.522307 30 C 10.613428 9.796980 7.528758 6.552886 6.197236 31 C 14.299126 13.510751 11.216151 10.236597 9.862488 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195346 5.483971 4.174865 2.766701 2.218417 35 H 7.450241 6.917073 6.345494 5.378436 3.813960 36 H 5.972806 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882162 38 H 11.217547 11.003626 8.618963 7.404100 7.349524 39 H 13.432454 13.013857 10.621761 9.482100 9.286602 40 H 12.407600 11.373429 9.224099 8.393346 7.923968 41 H 9.942219 8.981102 6.797802 5.919261 5.502439 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084231 3.662963 2.647669 22 C 3.118375 4.179779 4.712358 4.634718 3.879838 23 C 4.785095 5.671176 6.420944 6.698379 6.157611 24 C 4.861551 5.630314 6.081337 6.237290 5.773995 25 C 6.106581 6.701542 6.967099 7.141653 6.827677 26 C 7.154013 7.720911 8.096414 8.395829 8.117439 27 C 8.358942 8.824557 9.067565 9.361499 9.173708 28 C 8.657190 9.037992 9.059144 9.245282 9.129731 29 C 7.821892 8.191447 8.071204 8.128385 8.010750 30 C 6.520615 6.991272 6.967524 7.001171 6.781849 31 C 10.016597 10.325681 10.263511 10.451450 10.405242 32 H 5.662569 6.310542 6.998004 6.627909 5.797518 33 H 5.513413 6.102364 5.985130 4.898262 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397462 4.404467 3.726554 2.718501 37 H 5.621057 6.457007 7.293891 7.672470 7.171129 38 H 7.188983 7.816385 8.373350 8.753886 8.425441 39 H 9.205888 9.663626 9.977333 10.338670 10.160364 40 H 8.326084 8.617599 8.320738 8.282744 8.231496 41 H 5.995383 6.455535 6.288913 6.172875 5.936949 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050968 9.478683 10.911473 33 H 5.010433 6.458292 8.786859 8.609059 9.785829 34 H 2.952024 3.072493 4.321415 4.695973 6.030485 35 H 4.931572 5.375935 6.850084 6.427591 7.134231 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475072 6.207050 7.351564 43 H 3.058296 4.074053 6.035941 6.088352 7.362430 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643397 12.776006 11.401622 33 H 11.073975 12.194321 12.174843 11.023093 9.775341 34 H 6.935556 8.212487 8.681229 7.985623 6.665601 35 H 8.198842 9.057247 8.981802 8.026109 7.048410 36 H 6.270954 7.330049 7.305118 6.205926 4.916737 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632112 9.740523 9.747871 8.641029 7.374935 43 H 8.488648 9.694636 9.918451 8.981517 7.667499 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071460 5.609848 6.085947 0.000000 35 H 10.100503 8.019538 6.977647 4.187812 0.000000 36 H 8.619196 6.900442 4.881779 3.961065 5.186523 37 H 6.628317 9.737200 9.759496 5.031798 7.667887 38 H 4.579089 11.772758 11.295619 6.810912 8.526362 39 H 2.673641 14.052286 13.176607 8.979829 9.941892 40 H 2.673776 13.254803 11.196077 8.609041 8.220216 41 H 4.593491 10.782646 8.885070 6.286998 6.419734 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273968 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634298 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514518 6.336643 4.950947 4.298020 0.000000 41 H 4.098022 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882459 10.717463 8.887528 43 H 3.194805 6.906398 8.552381 10.579237 9.395708 41 42 43 41 H 0.000000 42 H 6.536418 0.000000 43 H 7.011066 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406411101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000002 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1676 193. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000110 -0.000000532 2 9 0.000000576 0.000001903 -0.000000499 3 9 0.000001417 -0.000000063 0.000000662 4 8 -0.000000422 0.000000033 -0.000000213 5 1 -0.000000387 0.000000071 -0.000000221 6 7 0.000000910 -0.000000113 0.000000444 7 7 0.000000064 -0.000000093 0.000000093 8 7 0.000000437 -0.000000415 0.000000396 9 7 -0.000000263 -0.000000228 0.000000005 10 7 -0.000000680 -0.000000536 0.000000071 11 6 0.000000398 0.000000084 0.000000136 12 6 0.000000856 -0.000000395 0.000000577 13 6 0.000000175 -0.000000663 0.000000415 14 6 0.000000045 -0.000000076 0.000000146 15 6 0.000000499 0.000000159 0.000000135 16 6 0.000000347 0.000000892 -0.000000180 17 6 0.000000853 0.000001414 -0.000000166 18 6 0.000001337 0.000001344 0.000000140 19 6 0.000001337 0.000000759 0.000000445 20 6 0.000001089 0.000000239 0.000000383 21 6 0.000000117 -0.000000250 0.000000067 22 6 -0.000000294 -0.000000162 -0.000000108 23 6 -0.000001158 0.000000024 -0.000000563 24 6 -0.000000735 -0.000000128 -0.000000317 25 6 -0.000000731 -0.000000244 -0.000000266 26 6 -0.000001216 -0.000000144 -0.000000491 27 6 -0.000001168 -0.000000192 -0.000000466 28 6 -0.000000688 -0.000000384 -0.000000101 29 6 -0.000000229 -0.000000563 0.000000147 30 6 -0.000000234 -0.000000392 0.000000071 31 6 -0.000000623 -0.000000631 -0.000000366 32 1 0.000000210 0.000000343 -0.000000028 33 1 0.000001249 -0.000000652 0.000000850 34 1 -0.000000081 0.000000973 -0.000000428 35 1 0.000001548 0.000001536 0.000000084 36 1 0.000000357 -0.000000556 0.000000394 37 1 -0.000001574 0.000000158 -0.000000819 38 1 -0.000001568 0.000000019 -0.000000763 39 1 -0.000001524 -0.000000153 -0.000000687 40 1 0.000000155 -0.000000680 0.000000332 41 1 0.000000110 -0.000000509 0.000000255 42 1 0.000000614 -0.000000841 0.000000626 43 1 -0.000000134 -0.000000998 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000030 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 41 DE= -1.91D-11 DEPred=-4.85D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00032 0.00195 0.00287 0.00375 0.00978 Eigenvalues --- 0.01212 0.01502 0.01538 0.01550 0.01812 Eigenvalues --- 0.01854 0.01909 0.01938 0.02037 0.02096 Eigenvalues --- 0.02119 0.02170 0.02174 0.02184 0.02210 Eigenvalues --- 0.02216 0.02231 0.02236 0.02246 0.02386 Eigenvalues --- 0.02427 0.02486 0.02534 0.02588 0.02616 Eigenvalues --- 0.02841 0.03585 0.04377 0.05281 0.05419 Eigenvalues --- 0.05722 0.05840 0.06252 0.06571 0.07474 Eigenvalues --- 0.08083 0.08616 0.09170 0.10033 0.12446 Eigenvalues --- 0.13039 0.14867 0.15846 0.15897 0.15985 Eigenvalues --- 0.15999 0.16001 0.16011 0.16016 0.16139 Eigenvalues --- 0.16509 0.17692 0.19765 0.20717 0.21194 Eigenvalues --- 0.22036 0.22452 0.22851 0.22977 0.23967 Eigenvalues --- 0.24132 0.24231 0.24362 0.24446 0.24989 Eigenvalues --- 0.25092 0.25812 0.25958 0.26688 0.28049 Eigenvalues --- 0.29286 0.30097 0.30667 0.31721 0.32469 Eigenvalues --- 0.33276 0.33967 0.34397 0.35007 0.35095 Eigenvalues --- 0.35265 0.35338 0.35415 0.35421 0.35476 Eigenvalues --- 0.35533 0.35616 0.35758 0.35829 0.35943 Eigenvalues --- 0.36011 0.36224 0.36876 0.40442 0.42241 Eigenvalues --- 0.42758 0.43805 0.44379 0.46038 0.46409 Eigenvalues --- 0.46935 0.47776 0.48299 0.49387 0.50256 Eigenvalues --- 0.50983 0.51201 0.52144 0.52440 0.53366 Eigenvalues --- 0.54847 0.56390 0.56839 0.58976 0.61046 Eigenvalues --- 0.64987 0.67417 1.33878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.54048805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79668 0.20332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96356 -0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 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1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 -0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 -0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 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0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 -0.00000 -0.00000 -2.52228 D56 0.48997 0.00000 0.00000 -0.00000 0.00000 0.48997 D57 1.18966 -0.00000 0.00000 -0.00000 -0.00000 1.18966 D58 -2.08127 0.00000 0.00000 -0.00000 0.00000 -2.08127 D59 -0.21534 -0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 0.00000 -0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 -0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 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-0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.403791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734449 5.275618 7.319859 2 9 0 -1.123713 7.877758 3.771955 3 9 0 3.834755 9.718646 3.963117 4 8 0 3.139287 5.677172 4.877660 5 1 0 3.376057 5.429665 3.957822 6 7 0 5.317169 7.407698 0.969216 7 7 0 4.494004 6.002646 2.518427 8 7 0 4.996588 7.113334 3.109803 9 7 0 2.017306 7.547416 8.471935 10 7 0 -0.449374 9.374774 15.437100 11 6 0 4.706588 6.229374 1.236529 12 6 0 5.477583 7.936977 2.169237 13 6 0 4.934306 7.259654 4.554737 14 6 0 3.530827 6.986906 5.059493 15 6 0 2.381040 8.044352 4.920955 16 6 0 1.044950 7.519986 4.567172 17 6 0 0.091347 8.347368 4.105523 18 6 0 0.283915 9.777832 4.192991 19 6 0 1.559343 10.217584 4.182320 20 6 0 2.589788 9.395657 4.384939 21 6 0 3.040289 7.614708 6.291617 22 6 0 2.291249 6.927543 7.363601 23 6 0 1.091200 5.481707 8.896189 24 6 0 1.333757 6.743507 9.357614 25 6 0 0.942745 7.293564 10.668697 26 6 0 0.245986 6.522731 11.606134 27 6 0 -0.114181 7.052552 12.832145 28 6 0 0.220524 8.374473 13.142549 29 6 0 0.916273 9.154815 12.215231 30 6 0 1.271309 8.614220 10.991334 31 6 0 -0.150221 8.927973 14.412035 32 1 0 4.411142 5.520667 0.476185 33 1 0 5.924887 8.892580 2.399244 34 1 0 0.837913 6.466510 4.696116 35 1 0 -0.579241 10.398142 4.428316 36 1 0 3.647491 8.419850 6.691302 37 1 0 0.581990 4.666742 9.388056 38 1 0 -0.021312 5.496626 11.382631 39 1 0 -0.653739 6.447303 13.551163 40 1 0 1.175510 10.179275 12.456080 41 1 0 1.810181 9.212302 10.267625 42 1 0 5.279393 8.256017 4.810994 43 1 0 5.595640 6.521774 5.015354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951428 5.292619 0.000000 4 O 2.845901 4.923244 4.201616 0.000000 5 H 3.744582 5.125977 4.313443 0.981540 0.000000 6 N 7.596862 7.039976 4.062201 4.797272 4.075819 7 N 5.585469 6.053605 4.041089 2.739922 1.910490 8 N 5.634120 6.203296 2.977525 2.938953 2.485960 9 N 2.562880 5.662591 5.324171 4.204220 5.168006 10 N 9.352100 11.780127 12.252522 11.749576 12.726807 11 C 6.837409 6.567950 4.513246 4.002398 3.132935 12 C 6.900927 6.793330 3.015168 4.232009 3.728547 13 C 4.671336 6.139576 2.757837 2.414668 2.476552 14 C 3.356297 4.910816 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958761 16 C 3.617994 2.337407 3.603054 2.806887 3.189797 17 C 4.739978 1.344683 3.989208 4.125055 4.395921 18 C 5.670211 2.401868 3.558765 5.043544 5.340711 19 C 5.856436 3.583571 2.339762 4.857475 5.125916 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046266 4.662183 2.909037 3.875535 23 C 1.714952 6.074923 7.057899 4.514582 5.441576 24 C 2.543167 6.206873 6.648837 4.946413 5.920719 25 C 3.989188 7.223336 7.694774 6.401065 7.377734 26 C 4.705632 8.067623 9.028224 7.372823 8.335995 27 C 6.079492 9.153533 10.067860 8.703480 9.673113 28 C 6.767466 9.479544 9.956477 9.170769 10.148325 29 C 6.299385 8.779597 8.771135 8.418773 9.386803 30 C 4.984025 7.641855 7.562198 7.035099 8.002603 31 C 8.196991 10.736012 11.210936 10.596834 11.574255 32 H 7.352592 6.859490 5.487617 4.584222 3.633384 33 H 7.406392 7.252377 2.738017 4.923511 4.573564 34 H 3.017620 2.587213 4.482715 2.439741 2.839419 35 H 6.320953 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690340 8.095194 5.282463 6.154372 38 H 4.431440 8.050309 9.367171 7.234406 8.165439 39 H 6.775356 9.894443 11.080563 9.497884 10.455000 40 H 7.123134 9.273480 8.911463 9.030936 9.981061 41 H 4.918592 7.251377 6.640941 6.581443 7.521564 42 H 5.267239 6.497880 2.223771 3.351855 3.512670 43 H 4.666095 6.966666 3.798408 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149553 0.000000 10 N 15.698474 14.237288 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433206 1.453658 4.892457 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795435 3.314839 3.603984 10.971352 16 C 5.586569 4.289015 4.231398 4.024102 11.127829 17 C 6.166735 5.234500 5.155161 4.838883 11.390899 18 C 6.429923 5.897546 5.521062 5.127257 11.275201 19 C 5.686893 5.398748 4.754084 5.073492 11.463653 20 C 4.801848 4.315371 3.553541 4.521865 11.462426 21 C 5.792667 4.353045 3.768610 2.409317 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251775 1.377656 6.860268 25 C 10.640890 8.983586 8.579219 2.458635 5.385824 26 C 11.817110 10.045027 9.752162 3.743095 4.826384 27 C 13.052002 11.345063 10.983969 4.878479 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805755 10.184568 4.219985 3.506254 30 C 10.875088 9.433782 8.845840 2.835835 4.827424 31 C 14.591538 13.099019 12.550817 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195917 33 H 2.149227 3.226972 2.128932 7.345490 14.520654 34 H 5.902487 4.280713 4.497704 4.100748 11.201957 35 H 7.461621 6.978960 6.604416 5.587446 11.057010 36 H 6.046035 4.896157 4.044030 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960836 9.809829 4.102908 5.626898 39 H 13.959924 12.182703 11.890828 5.843226 3.488354 40 H 12.521303 11.278900 10.552418 4.848579 3.489119 41 H 10.100295 8.806524 8.111305 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123717 43 H 4.151341 2.778082 2.083249 5.079799 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719885 4.143919 2.696114 1.568246 0.000000 16 C 5.115316 5.056897 3.898078 2.589621 1.478262 17 C 5.832450 5.738394 4.983891 3.819809 2.449376 18 C 6.394705 5.870137 5.300775 4.368356 2.816526 19 C 5.872704 4.960471 4.503156 3.885030 2.437972 20 C 4.941525 3.921280 3.176177 2.672575 1.468644 21 C 5.499965 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902379 24 C 8.808651 8.382627 6.024781 4.833239 4.740563 25 C 10.211014 9.655028 7.301658 6.185093 5.972345 26 C 11.292109 10.882313 8.499741 7.339220 7.180905 27 C 12.584742 12.072599 9.697711 8.585133 8.354443 28 C 12.902695 12.175453 9.859670 8.844165 8.507140 29 C 11.977336 11.100030 8.855472 7.920878 7.522309 30 C 10.613428 9.796979 7.528757 6.552886 6.197238 31 C 14.299126 13.510750 11.216151 10.236597 9.862488 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195346 5.483970 4.174865 2.766702 2.218417 35 H 7.450243 6.917073 6.345494 5.378436 3.813960 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217546 11.003627 8.618965 7.404100 7.349521 39 H 13.432453 13.013857 10.621763 9.482100 9.286600 40 H 12.407601 11.373429 9.224097 8.393345 7.923971 41 H 9.942219 8.981101 6.797800 5.919261 5.502442 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662963 2.647669 22 C 3.118375 4.179778 4.712357 4.634717 3.879838 23 C 4.785093 5.671173 6.420941 6.698377 6.157609 24 C 4.861549 5.630311 6.081334 6.237288 5.773994 25 C 6.106580 6.701540 6.967095 7.141651 6.827676 26 C 7.154009 7.720905 8.096408 8.395824 8.117436 27 C 8.358938 8.824552 9.067558 9.361494 9.173706 28 C 8.657189 9.037990 9.059141 9.245280 9.129730 29 C 7.821894 8.191448 8.071206 8.128387 8.010751 30 C 6.520617 6.991274 6.967526 7.001172 6.781850 31 C 10.016596 10.325679 10.263509 10.451449 10.405242 32 H 5.662570 6.310544 6.998007 6.627912 5.797519 33 H 5.513412 6.102363 5.985129 4.898262 3.913943 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718501 37 H 5.621054 6.457003 7.293887 7.672467 7.171127 38 H 7.188976 7.816375 8.373340 8.753879 8.425437 39 H 9.205883 9.663618 9.977325 10.338664 10.160361 40 H 8.326087 8.617604 8.320742 8.282747 8.231499 41 H 5.995388 6.455540 6.288919 6.172880 5.936953 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010432 6.458292 8.786859 8.609059 9.785829 34 H 2.952024 3.072493 4.321413 4.695972 6.030483 35 H 4.931571 5.375934 6.850080 6.427588 7.134228 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207050 7.351565 43 H 3.058295 4.074053 6.035942 6.088352 7.362430 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247451 13.643397 12.776006 11.401622 33 H 11.073975 12.194321 12.174843 11.023093 9.775341 34 H 6.935552 8.212484 8.681229 7.985625 6.665603 35 H 8.198834 9.057239 8.981800 8.026111 7.048412 36 H 6.270955 7.330050 7.305118 6.205926 4.916736 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632114 9.740525 9.747871 8.641028 7.374934 43 H 8.488650 9.694638 9.918451 8.981515 7.667497 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071460 5.609849 6.085946 0.000000 35 H 10.100500 8.019541 6.977646 4.187812 0.000000 36 H 8.619195 6.900442 4.881779 3.961065 5.186522 37 H 6.628317 9.737199 9.759495 5.031795 7.667882 38 H 4.579088 11.772756 11.295620 6.810905 8.526350 39 H 2.673641 14.052285 13.176608 8.979825 9.941882 40 H 2.673776 13.254804 11.196076 8.609044 8.220222 41 H 4.593491 10.782646 8.885069 6.287002 6.419742 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273967 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634299 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098021 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882461 10.717465 8.887526 43 H 3.194805 6.906399 8.552385 10.579240 9.395705 41 42 43 41 H 0.000000 42 H 6.536416 0.000000 43 H 7.011062 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407332239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2007 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2886 851. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000966 0.000000096 -0.000000510 2 9 0.000000577 0.000001896 -0.000000484 3 9 0.000001429 -0.000000089 0.000000603 4 8 -0.000000443 0.000000042 -0.000000178 5 1 -0.000000383 0.000000077 -0.000000263 6 7 0.000000907 -0.000000138 0.000000466 7 7 0.000000032 -0.000000043 0.000000048 8 7 0.000000443 -0.000000445 0.000000344 9 7 -0.000000290 -0.000000233 -0.000000024 10 7 -0.000000704 -0.000000527 0.000000063 11 6 0.000000337 0.000000048 0.000000145 12 6 0.000000925 -0.000000365 0.000000655 13 6 0.000000200 -0.000000673 0.000000398 14 6 0.000000075 -0.000000088 0.000000143 15 6 0.000000455 0.000000087 0.000000154 16 6 0.000000336 0.000000900 -0.000000221 17 6 0.000000872 0.000001466 -0.000000180 18 6 0.000001275 0.000001247 0.000000096 19 6 0.000001279 0.000000841 0.000000372 20 6 0.000001181 0.000000286 0.000000582 21 6 0.000000164 -0.000000249 0.000000090 22 6 -0.000000398 -0.000000119 -0.000000157 23 6 -0.000001179 0.000000029 -0.000000569 24 6 -0.000000697 -0.000000135 -0.000000296 25 6 -0.000000713 -0.000000254 -0.000000266 26 6 -0.000001168 -0.000000170 -0.000000436 27 6 -0.000001083 -0.000000114 -0.000000425 28 6 -0.000000721 -0.000000352 -0.000000041 29 6 -0.000000357 -0.000000600 0.000000179 30 6 -0.000000277 -0.000000347 0.000000067 31 6 -0.000000559 -0.000000695 -0.000000489 32 1 0.000000212 0.000000342 -0.000000037 33 1 0.000001264 -0.000000636 0.000000847 34 1 -0.000000088 0.000000982 -0.000000431 35 1 0.000001568 0.000001536 0.000000095 36 1 0.000000371 -0.000000555 0.000000399 37 1 -0.000001558 0.000000150 -0.000000806 38 1 -0.000001516 -0.000000009 -0.000000749 39 1 -0.000001477 -0.000000174 -0.000000680 40 1 0.000000112 -0.000000671 0.000000299 41 1 0.000000077 -0.000000495 0.000000229 42 1 0.000000615 -0.000000849 0.000000628 43 1 -0.000000128 -0.000000998 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000066 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 42 DE= 4.23D-11 DEPred=-2.40D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00056 0.00192 0.00223 0.00374 0.00956 Eigenvalues --- 0.01204 0.01496 0.01502 0.01551 0.01810 Eigenvalues --- 0.01852 0.01908 0.01939 0.02040 0.02096 Eigenvalues --- 0.02120 0.02170 0.02173 0.02188 0.02210 Eigenvalues --- 0.02217 0.02232 0.02239 0.02249 0.02373 Eigenvalues --- 0.02436 0.02475 0.02532 0.02590 0.02616 Eigenvalues --- 0.02839 0.03598 0.04583 0.05282 0.05432 Eigenvalues --- 0.05731 0.05845 0.06274 0.06608 0.07473 Eigenvalues --- 0.08079 0.08543 0.09139 0.10069 0.12516 Eigenvalues --- 0.12956 0.14847 0.15830 0.15888 0.15966 Eigenvalues --- 0.15988 0.16001 0.16007 0.16014 0.16142 Eigenvalues --- 0.16529 0.17725 0.19767 0.20594 0.21205 Eigenvalues --- 0.22034 0.22387 0.22852 0.22951 0.23955 Eigenvalues --- 0.24185 0.24217 0.24365 0.24434 0.24989 Eigenvalues --- 0.25104 0.25807 0.25952 0.26662 0.28128 Eigenvalues --- 0.29306 0.30060 0.30603 0.31807 0.32424 Eigenvalues --- 0.33260 0.33975 0.34400 0.35003 0.35092 Eigenvalues --- 0.35257 0.35340 0.35418 0.35432 0.35475 Eigenvalues --- 0.35538 0.35613 0.35751 0.35823 0.35937 Eigenvalues --- 0.36002 0.36216 0.36875 0.40415 0.42255 Eigenvalues --- 0.42758 0.43422 0.44330 0.46038 0.46428 Eigenvalues --- 0.46936 0.47885 0.48324 0.49418 0.50235 Eigenvalues --- 0.50991 0.51227 0.52133 0.52315 0.53354 Eigenvalues --- 0.54730 0.56400 0.56819 0.58958 0.61036 Eigenvalues --- 0.64990 0.67459 1.30344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.18121604D-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: 0.24376 0.75624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79618 0.00000 -0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 0.00000 -0.00000 0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 0.00000 1.87383 A20 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14183 D1 0.00916 -0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 -0.00000 -0.00000 0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D4 3.14014 0.00000 -0.00000 0.00000 -0.00000 3.14014 D5 -0.81327 -0.00000 -0.00000 -0.00000 -0.00000 -0.81327 D6 1.73323 -0.00000 -0.00000 -0.00000 -0.00000 1.73323 D7 2.95420 0.00000 -0.00000 -0.00000 -0.00000 2.95420 D8 -0.00819 -0.00000 0.00000 -0.00000 0.00000 -0.00819 D9 3.13400 -0.00000 0.00000 -0.00000 0.00000 3.13400 D10 0.00767 0.00000 -0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 D13 3.12646 -0.00000 0.00000 0.00000 0.00000 3.12646 D14 0.00525 0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 -0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 -0.00000 -0.00000 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-2.52228 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48997 -0.00000 -0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 -0.00000 -0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 -0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 -0.00000 0.00000 -0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 -0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 0.00000 -0.00000 -0.00000 -0.00000 2.69707 D73 2.76797 -0.00000 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0.00000 0.00006 D92 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D93 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D95 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.501830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734432 5.275623 7.319853 2 9 0 -1.123714 7.877757 3.771938 3 9 0 3.834751 9.718646 3.963113 4 8 0 3.139284 5.677174 4.877660 5 1 0 3.376056 5.429666 3.957823 6 7 0 5.317184 7.407694 0.969223 7 7 0 4.494010 6.002645 2.518432 8 7 0 4.996591 7.113333 3.109809 9 7 0 2.017299 7.547418 8.471933 10 7 0 -0.449352 9.374767 15.437111 11 6 0 4.706600 6.229371 1.236535 12 6 0 5.477592 7.936975 2.169243 13 6 0 4.934303 7.259656 4.554742 14 6 0 3.530822 6.986908 5.059493 15 6 0 2.381035 8.044352 4.920950 16 6 0 1.044947 7.519986 4.567162 17 6 0 0.091345 8.347368 4.105511 18 6 0 0.283911 9.777832 4.192980 19 6 0 1.559340 10.217584 4.182314 20 6 0 2.589785 9.395657 4.384934 21 6 0 3.040280 7.614711 6.291615 22 6 0 2.291238 6.927546 7.363597 23 6 0 1.091186 5.481712 8.896185 24 6 0 1.333749 6.743510 9.357612 25 6 0 0.942743 7.293564 10.668698 26 6 0 0.245991 6.522729 11.606138 27 6 0 -0.114170 7.052548 12.832152 28 6 0 0.220534 8.374470 13.142555 29 6 0 0.916275 9.154814 12.215233 30 6 0 1.271305 8.614222 10.991334 31 6 0 -0.150205 8.927968 14.412044 32 1 0 4.411158 5.520663 0.476190 33 1 0 5.924896 8.892578 2.399251 34 1 0 0.837911 6.466510 4.696104 35 1 0 -0.579246 10.398141 4.428305 36 1 0 3.647480 8.419854 6.691301 37 1 0 0.581974 4.666748 9.388051 38 1 0 -0.021304 5.496623 11.382637 39 1 0 -0.653721 6.447297 13.551173 40 1 0 1.175511 10.179275 12.456082 41 1 0 1.810171 9.212305 10.267622 42 1 0 5.279388 8.256019 4.810999 43 1 0 5.595635 6.521777 5.015363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246695 0.000000 3 F 5.951428 5.292617 0.000000 4 O 2.845902 4.923245 4.201616 0.000000 5 H 3.744583 5.125976 4.313442 0.981540 0.000000 6 N 7.596864 7.039981 4.062202 4.797273 4.075820 7 N 5.585470 6.053606 4.041088 2.739922 1.910491 8 N 5.634122 6.203297 2.977525 2.938953 2.485961 9 N 2.562880 5.662601 5.324174 4.204219 5.168005 10 N 9.352100 11.780156 12.252527 11.749575 12.726807 11 C 6.837410 6.567953 4.513246 4.002399 3.132936 12 C 6.900929 6.793333 3.015169 4.232010 3.728548 13 C 4.671338 6.139577 2.757838 2.414668 2.476552 14 C 3.356299 4.910817 2.959192 1.379047 1.913800 15 C 3.720039 3.692053 2.415368 2.486031 2.958761 16 C 3.617991 2.337407 3.603053 2.806887 3.189796 17 C 4.739973 1.344683 3.989207 4.125056 4.395921 18 C 5.670205 2.401868 3.558765 5.043544 5.340712 19 C 5.856431 3.583570 2.339762 4.857474 5.125916 20 C 5.130308 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046268 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514582 5.441576 24 C 2.543167 6.206883 6.648839 4.946413 5.920720 25 C 3.989188 7.223353 7.694777 6.401064 7.377734 26 C 4.705632 8.067645 9.028229 7.372823 8.335995 27 C 6.079493 9.153558 10.067865 8.703479 9.673113 28 C 6.767466 9.479568 9.956482 9.170769 10.148324 29 C 6.299385 8.779616 8.771140 8.418772 9.386803 30 C 4.984025 7.641870 7.562202 7.035098 8.002602 31 C 8.196991 10.736039 11.210941 10.596833 11.574254 32 H 7.352593 6.859494 5.487617 4.584222 3.633385 33 H 7.406394 7.252381 2.738021 4.923512 4.573565 34 H 3.017619 2.587213 4.482714 2.439740 2.839416 35 H 6.320945 2.660752 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027366 3.327139 4.060394 37 H 2.444654 6.690342 8.095195 5.282463 6.154373 38 H 4.431440 8.050332 9.367175 7.234406 8.165439 39 H 6.775356 9.894471 11.080569 9.497884 10.455000 40 H 7.123134 9.273498 8.911468 9.030935 9.981061 41 H 4.918592 7.251387 6.640944 6.581442 7.521563 42 H 5.267241 6.497880 2.223772 3.351856 3.512671 43 H 4.666097 6.966667 3.798409 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698474 14.237286 13.665093 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602473 13 C 3.608941 2.433207 1.453658 4.892454 12.324098 14 C 4.483130 2.890242 2.442484 3.774874 11.368316 15 C 4.964116 3.795434 3.314839 3.603988 10.971360 16 C 5.586572 4.289015 4.231399 4.024110 11.127845 17 C 6.166740 5.234501 5.155163 4.838891 11.390920 18 C 6.429930 5.897548 5.521065 5.127262 11.275221 19 C 5.686899 5.398750 4.754086 5.073495 11.463667 20 C 4.801852 4.315372 3.553542 4.521868 11.462435 21 C 5.792668 4.353045 3.768610 2.409316 9.945623 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983585 8.579217 2.458635 5.385824 26 C 11.817111 10.045027 9.752160 3.743095 4.826384 27 C 13.052004 11.345062 10.983966 4.878479 3.505833 28 C 13.232555 11.694450 11.182897 5.072188 2.591202 29 C 12.202179 10.805754 10.184565 4.219985 3.506254 30 C 10.875089 9.433781 8.845839 2.835835 4.827424 31 C 14.591539 13.099018 12.550814 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128932 7.345491 14.520652 34 H 5.902487 4.280711 4.497703 4.100757 11.201975 35 H 7.461629 6.978963 6.604419 5.587450 11.057033 36 H 6.046036 4.896157 4.044031 2.566960 9.704900 37 H 10.040501 8.017501 8.055492 3.346295 7.734353 38 H 11.857101 9.960836 9.809827 4.102908 5.626898 39 H 13.959926 12.182702 11.890825 5.843226 3.488354 40 H 12.521303 11.278899 10.552415 4.848579 3.489118 41 H 10.100296 8.806524 8.111303 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123709 43 H 4.151341 2.778083 2.083249 5.079794 12.381206 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143921 2.696114 1.568245 0.000000 16 C 5.115317 5.056900 3.898078 2.589621 1.478262 17 C 5.832454 5.738398 4.983891 3.819809 2.449376 18 C 6.394710 5.870143 5.300775 4.368356 2.816526 19 C 5.872708 4.960477 4.503156 3.885030 2.437971 20 C 4.941527 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176821 3.871144 2.617058 2.687349 23 C 8.502968 8.397656 6.064550 4.789326 4.902380 24 C 8.808652 8.382627 6.024779 4.833239 4.740566 25 C 10.211015 9.655027 7.301654 6.185093 5.972350 26 C 11.292111 10.882312 8.499736 7.339219 7.180912 27 C 12.584744 12.072598 9.697705 8.585132 8.354450 28 C 12.902696 12.175452 9.859664 8.844164 8.507146 29 C 11.977337 11.100029 8.855467 7.920877 7.522314 30 C 10.613429 9.796979 7.528753 6.552885 6.197242 31 C 14.299127 13.510749 11.216144 10.236596 9.862496 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195345 5.483971 4.174865 2.766702 2.218418 35 H 7.450249 6.917079 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268309 9.315184 7.001915 5.728461 5.882162 38 H 11.217548 11.003626 8.618960 7.404100 7.349528 39 H 13.432455 13.013856 10.621756 9.482099 9.286608 40 H 12.407601 11.373428 9.224091 8.393344 7.923976 41 H 9.942220 8.981101 6.797796 5.919260 5.502445 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647668 22 C 3.118377 4.179779 4.712356 4.634716 3.879838 23 C 4.785096 5.671175 6.420940 6.698376 6.157610 24 C 4.861556 5.630319 6.081339 6.237291 5.773997 25 C 6.106591 6.701552 6.967105 7.141657 6.827681 26 C 7.154022 7.720922 8.096422 8.395833 8.117443 27 C 8.358953 8.824571 9.067575 9.361505 9.173714 28 C 8.657203 9.038009 9.059158 9.245291 9.129738 29 C 7.821906 8.191463 8.071218 8.128395 8.010757 30 C 6.520627 6.991286 6.967535 7.001178 6.781855 31 C 10.016611 10.325700 10.263527 10.451461 10.405250 32 H 5.662571 6.310548 6.998012 6.627917 5.797521 33 H 5.513415 6.102368 5.985135 4.898268 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718500 37 H 5.621057 6.457005 7.293886 7.672465 7.171128 38 H 7.188991 7.816393 8.373354 8.753888 8.425444 39 H 9.205900 9.663639 9.977344 10.338676 10.160369 40 H 8.326099 8.617618 8.320754 8.282755 8.231504 41 H 5.995395 6.455548 6.288924 6.172883 5.936955 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702741 4.228292 32 H 6.331154 7.342326 9.050969 9.478684 10.911475 33 H 5.010434 6.458293 8.786860 8.609059 9.785828 34 H 2.952026 3.072497 4.321419 4.695982 6.030497 35 H 4.931569 5.375932 6.850078 6.427592 7.134237 36 H 1.084756 2.125643 4.475358 3.908029 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207048 7.351561 43 H 3.058295 4.074052 6.035941 6.088347 7.362422 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643399 12.776008 11.401624 33 H 11.073974 12.194320 12.174841 11.023091 9.775340 34 H 6.935568 8.212501 8.681245 7.985639 6.665615 35 H 8.198849 9.057258 8.981818 8.026125 7.048422 36 H 6.270951 7.330046 7.305115 6.205922 4.916734 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632109 9.740518 9.747865 8.641023 7.374929 43 H 8.488640 9.694626 9.918440 8.981505 7.667489 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461623 4.166459 0.000000 34 H 10.071477 5.609848 6.085947 0.000000 35 H 10.100521 8.019547 6.977653 4.187812 0.000000 36 H 8.619191 6.900443 4.881781 3.961066 5.186519 37 H 6.628317 9.737201 9.759497 5.031801 7.667879 38 H 4.579088 11.772760 11.295619 6.810922 8.526365 39 H 2.673641 14.052289 13.176606 8.979843 9.941903 40 H 2.673776 13.254805 11.196074 8.609057 8.220235 41 H 4.593491 10.782647 8.885068 6.287010 6.419746 42 H 11.050433 5.198708 2.576512 4.789809 6.249698 43 H 11.273955 4.796801 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634296 2.242992 0.000000 39 H 8.333616 4.693494 2.450771 0.000000 40 H 6.514514 6.336643 4.950947 4.298020 0.000000 41 H 4.098018 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882456 10.717458 8.887520 43 H 3.194804 6.906398 8.552376 10.579228 9.395695 41 42 43 41 H 0.000000 42 H 6.536412 0.000000 43 H 7.011056 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202523 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403445562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000015 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2749 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1678 174. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 0.000000118 -0.000000512 2 9 0.000000650 0.000001932 -0.000000455 3 9 0.000001203 -0.000000128 0.000000712 4 8 -0.000000450 -0.000000039 -0.000000231 5 1 -0.000000380 0.000000111 -0.000000186 6 7 0.000000833 -0.000000126 0.000000548 7 7 0.000000085 -0.000000142 0.000000070 8 7 0.000000421 -0.000000376 0.000000395 9 7 -0.000000266 -0.000000228 -0.000000087 10 7 -0.000000660 -0.000000614 -0.000000132 11 6 0.000000397 0.000000146 0.000000105 12 6 0.000000913 -0.000000431 0.000000498 13 6 0.000000312 -0.000000639 0.000000369 14 6 0.000000030 -0.000000299 0.000000072 15 6 0.000000530 0.000000494 0.000000082 16 6 0.000000349 0.000000886 -0.000000198 17 6 0.000000653 0.000001291 -0.000000174 18 6 0.000001305 0.000001232 0.000000094 19 6 0.000001721 0.000000768 0.000000428 20 6 0.000001111 0.000000320 0.000000368 21 6 0.000000079 -0.000000207 0.000000196 22 6 -0.000000314 -0.000000160 -0.000000073 23 6 -0.000001136 0.000000026 -0.000000574 24 6 -0.000000750 -0.000000157 -0.000000285 25 6 -0.000000710 -0.000000235 -0.000000241 26 6 -0.000001182 -0.000000144 -0.000000524 27 6 -0.000001190 -0.000000298 -0.000000499 28 6 -0.000000686 -0.000000437 -0.000000200 29 6 -0.000000182 -0.000000494 0.000000044 30 6 -0.000000228 -0.000000428 0.000000050 31 6 -0.000000708 -0.000000453 0.000000052 32 1 0.000000198 0.000000341 -0.000000026 33 1 0.000001241 -0.000000631 0.000000865 34 1 -0.000000098 0.000000930 -0.000000416 35 1 0.000001463 0.000001601 0.000000105 36 1 0.000000366 -0.000000549 0.000000403 37 1 -0.000001573 0.000000162 -0.000000819 38 1 -0.000001562 0.000000018 -0.000000755 39 1 -0.000001538 -0.000000151 -0.000000667 40 1 0.000000139 -0.000000660 0.000000344 41 1 0.000000107 -0.000000509 0.000000262 42 1 0.000000603 -0.000000830 0.000000628 43 1 -0.000000125 -0.000001011 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000032 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 43 DE= -7.28D-12 DEPred=-5.50D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00041 0.00167 0.00246 0.00367 0.00997 Eigenvalues --- 0.01222 0.01504 0.01530 0.01552 0.01809 Eigenvalues --- 0.01853 0.01906 0.01955 0.02040 0.02101 Eigenvalues --- 0.02120 0.02170 0.02178 0.02189 0.02210 Eigenvalues --- 0.02216 0.02233 0.02239 0.02246 0.02391 Eigenvalues --- 0.02436 0.02474 0.02533 0.02591 0.02615 Eigenvalues --- 0.02835 0.03586 0.04377 0.05296 0.05431 Eigenvalues --- 0.05729 0.05841 0.06309 0.06587 0.07487 Eigenvalues --- 0.08120 0.08577 0.09174 0.09976 0.12401 Eigenvalues --- 0.13053 0.14847 0.15848 0.15902 0.15986 Eigenvalues --- 0.15994 0.16001 0.16009 0.16015 0.16131 Eigenvalues --- 0.16544 0.17665 0.19783 0.20761 0.21191 Eigenvalues --- 0.22035 0.22480 0.22863 0.22970 0.23954 Eigenvalues --- 0.24131 0.24235 0.24373 0.24472 0.24989 Eigenvalues --- 0.25100 0.25820 0.25975 0.26721 0.27983 Eigenvalues --- 0.29280 0.30085 0.30662 0.31738 0.32412 Eigenvalues --- 0.33285 0.33957 0.34406 0.35007 0.35095 Eigenvalues --- 0.35265 0.35337 0.35410 0.35424 0.35476 Eigenvalues --- 0.35536 0.35616 0.35745 0.35829 0.35937 Eigenvalues --- 0.36007 0.36199 0.36854 0.40488 0.42258 Eigenvalues --- 0.42757 0.43649 0.44385 0.46033 0.46413 Eigenvalues --- 0.46928 0.47728 0.48297 0.49403 0.50283 Eigenvalues --- 0.50964 0.51291 0.52158 0.52447 0.53355 Eigenvalues --- 0.54845 0.56391 0.56860 0.59014 0.61103 Eigenvalues --- 0.64981 0.67361 1.34255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.47102221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85129 0.14871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 -0.00000 0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 -0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 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2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 0.00000 0.00000 -0.00000 0.00000 2.07435 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 -0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 -0.00000 0.00000 0.00000 2.09028 A65 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 -0.00000 -0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 -0.00000 0.00000 -0.00000 2.09390 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 -0.00000 -0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 -0.00000 0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 -0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00002 0.00002 -0.09036 D76 3.02405 0.00000 0.00000 0.00002 0.00002 3.02407 D77 1.24878 -0.00000 0.00000 0.00002 0.00002 1.24879 D78 -1.91998 0.00000 0.00000 0.00002 0.00002 -1.91996 D79 -2.68708 -0.00000 0.00000 0.00001 0.00002 -2.68706 D80 0.42735 0.00000 0.00000 0.00001 0.00002 0.42737 D81 0.00529 -0.00000 -0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13986 0.00000 -0.00000 0.00000 0.00000 3.13987 D84 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14027 -0.00000 -0.00000 -0.00000 -0.00000 3.14027 D86 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D87 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D88 3.13950 -0.00000 -0.00000 0.00000 0.00000 3.13950 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D91 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000019 0.000004 NO Predicted change in Energy=-2.469646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734464 5.275611 7.319864 2 9 0 -1.123713 7.877770 3.771973 3 9 0 3.834761 9.718643 3.963119 4 8 0 3.139285 5.677170 4.877657 5 1 0 3.376052 5.429665 3.957818 6 7 0 5.317160 7.407699 0.969210 7 7 0 4.493996 6.002646 2.518420 8 7 0 4.996585 7.113331 3.109798 9 7 0 2.017311 7.547413 8.471935 10 7 0 -0.449398 9.374781 15.437088 11 6 0 4.706576 6.229377 1.236523 12 6 0 5.477580 7.936975 2.169232 13 6 0 4.934307 7.259648 4.554732 14 6 0 3.530829 6.986902 5.059492 15 6 0 2.381045 8.044352 4.920960 16 6 0 1.044953 7.519991 4.567182 17 6 0 0.091350 8.347376 4.105537 18 6 0 0.283923 9.777839 4.193005 19 6 0 1.559352 10.217588 4.182330 20 6 0 2.589796 9.395657 4.384945 21 6 0 3.040298 7.614704 6.291619 22 6 0 2.291258 6.927538 7.363603 23 6 0 1.091213 5.481702 8.896193 24 6 0 1.333764 6.743504 9.357615 25 6 0 0.942747 7.293562 10.668696 26 6 0 0.245996 6.522726 11.606136 27 6 0 -0.114178 7.052550 12.832145 28 6 0 0.220513 8.374476 13.142543 29 6 0 0.916254 9.154821 12.215220 30 6 0 1.271296 8.614224 10.991327 31 6 0 -0.150239 8.927979 14.412026 32 1 0 4.411125 5.520673 0.476178 33 1 0 5.924888 8.892576 2.399240 34 1 0 0.837913 6.466516 4.696126 35 1 0 -0.579231 10.398152 4.428334 36 1 0 3.647503 8.419843 6.691304 37 1 0 0.582004 4.666736 9.388061 38 1 0 -0.021290 5.496617 11.382639 39 1 0 -0.653729 6.447298 13.551166 40 1 0 1.175480 10.179284 12.456065 41 1 0 1.810162 9.212308 10.267615 42 1 0 5.279398 8.256009 4.810990 43 1 0 5.595641 6.521765 5.015345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246707 0.000000 3 F 5.951430 5.292619 0.000000 4 O 2.845900 4.923244 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596861 7.039978 4.062199 4.797272 4.075818 7 N 5.585468 6.053605 4.041087 2.739922 1.910490 8 N 5.634119 6.203297 2.977523 2.938953 2.485960 9 N 2.562880 5.662580 5.324170 4.204220 5.168006 10 N 9.352100 11.780095 12.252519 11.749577 12.726808 11 C 6.837408 6.567951 4.513244 4.002398 3.132935 12 C 6.900926 6.793331 3.015166 4.232009 3.728547 13 C 4.671333 6.139576 2.757837 2.414668 2.476551 14 C 3.356296 4.910816 2.959192 1.379046 1.913800 15 C 3.720045 3.692052 2.415368 2.486032 2.958762 16 C 3.618000 2.337407 3.603054 2.806886 3.189798 17 C 4.739985 1.344683 3.989208 4.125055 4.395922 18 C 5.670218 2.401868 3.558765 5.043543 5.340711 19 C 5.856442 3.583571 2.339762 4.857474 5.125915 20 C 5.130314 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874095 3.237228 2.400651 3.214616 22 C 1.743788 5.046263 4.662184 2.909037 3.875535 23 C 1.714952 6.074922 7.057900 4.514581 5.441576 24 C 2.543168 6.206863 6.648837 4.946413 5.920720 25 C 3.989188 7.223320 7.694773 6.401065 7.377735 26 C 4.705632 8.067612 9.028225 7.372824 8.335995 27 C 6.079492 9.153516 10.067859 8.703480 9.673114 28 C 6.767467 9.479517 9.956475 9.170770 10.148325 29 C 6.299385 8.779564 8.771132 8.418774 9.386804 30 C 4.984025 7.641826 7.562195 7.035100 8.002603 31 C 8.196991 10.735982 11.210934 10.596835 11.574255 32 H 7.352592 6.859491 5.487614 4.584221 3.633384 33 H 7.406390 7.252379 2.738016 4.923511 4.573563 34 H 3.017625 2.587213 4.482715 2.439741 2.839420 35 H 6.320961 2.660751 4.490154 6.026352 6.368007 36 H 3.733765 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282462 6.154372 38 H 4.431440 8.050309 9.367172 7.234406 8.165438 39 H 6.775355 9.894430 11.080563 9.497884 10.455000 40 H 7.123134 9.273441 8.911459 9.030938 9.981062 41 H 4.918592 7.251343 6.640937 6.581445 7.521565 42 H 5.267236 6.497881 2.223772 3.351855 3.512670 43 H 4.666089 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149554 0.000000 10 N 15.698474 14.237289 13.665100 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200645 14.602478 13 C 3.608941 2.433207 1.453658 4.892459 12.324112 14 C 4.483129 2.890241 2.442484 3.774874 11.368319 15 C 4.964114 3.795435 3.314839 3.603980 10.971344 16 C 5.586570 4.289016 4.231399 4.024094 11.127812 17 C 6.166736 5.234500 5.155162 4.838874 11.390874 18 C 6.429922 5.897545 5.521062 5.127249 11.275177 19 C 5.686892 5.398747 4.754083 5.073487 11.463637 20 C 4.801847 4.315370 3.553540 4.521862 11.462417 21 C 5.792667 4.353045 3.768610 2.409317 9.945625 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251775 1.377656 6.860268 25 C 10.640890 8.983586 8.579220 2.458635 5.385824 26 C 11.817110 10.045027 9.752163 3.743095 4.826384 27 C 13.052002 11.345064 10.983971 4.878480 3.505833 28 C 13.232554 11.694452 11.182903 5.072188 2.591202 29 C 12.202178 10.805757 10.184572 4.219985 3.506254 30 C 10.875088 9.433784 8.845844 2.835835 4.827424 31 C 14.591538 13.099021 12.550821 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195915 33 H 2.149227 3.226972 2.128932 7.345491 14.520658 34 H 5.902489 4.280715 4.497706 4.100739 11.201939 35 H 7.461620 6.978959 6.604416 5.587437 11.056980 36 H 6.046035 4.896157 4.044030 2.566965 9.704908 37 H 10.040499 8.017499 8.055490 3.346295 7.734352 38 H 11.857098 9.960836 9.809828 4.102908 5.626898 39 H 13.959924 12.182703 11.890828 5.843226 3.488354 40 H 12.521303 11.278903 10.552423 4.848579 3.489119 41 H 10.100296 8.806526 8.111309 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954375 12.123725 43 H 4.151342 2.778082 2.083250 5.079804 12.381232 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143919 2.696114 1.568246 0.000000 16 C 5.115316 5.056899 3.898078 2.589621 1.478262 17 C 5.832451 5.738395 4.983891 3.819809 2.449376 18 C 6.394704 5.870138 5.300775 4.368356 2.816526 19 C 5.872702 4.960471 4.503156 3.885031 2.437972 20 C 4.941523 3.921280 3.176177 2.672575 1.468644 21 C 5.499965 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617057 2.687348 23 C 8.502966 8.397654 6.064549 4.789325 4.902380 24 C 8.808651 8.382627 6.024783 4.833239 4.740560 25 C 10.211013 9.655029 7.301662 6.185093 5.972341 26 C 11.292109 10.882313 8.499743 7.339220 7.180903 27 C 12.584742 12.072600 9.697714 8.585133 8.354439 28 C 12.902695 12.175456 9.859675 8.844166 8.507133 29 C 11.977336 11.100033 8.855480 7.920879 7.522299 30 C 10.613428 9.796982 7.528764 6.552887 6.197229 31 C 14.299126 13.510753 11.216157 10.236598 9.862481 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195348 5.483972 4.174865 2.766701 2.218417 35 H 7.450242 6.917073 6.345494 5.378437 3.813960 36 H 5.972806 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728459 5.882162 38 H 11.217546 11.003626 8.618964 7.404100 7.349521 39 H 13.432453 13.013858 10.621765 9.482100 9.286597 40 H 12.407600 11.373432 9.224106 8.393347 7.923959 41 H 9.942219 8.981104 6.797808 5.919263 5.502431 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743268 4.084231 3.662964 2.647669 22 C 3.118373 4.179776 4.712356 4.634717 3.879838 23 C 4.785092 5.671173 6.420942 6.698379 6.157610 24 C 4.861543 5.630304 6.081329 6.237285 5.773992 25 C 6.106570 6.701527 6.967084 7.141643 6.827672 26 C 7.154003 7.720897 8.096402 8.395821 8.117434 27 C 8.358929 8.824540 9.067548 9.361488 9.173702 28 C 8.657174 9.037970 9.059122 9.245267 9.129723 29 C 7.821875 8.191422 8.071180 8.128368 8.010740 30 C 6.520600 6.991251 6.967503 7.001156 6.781841 31 C 10.016580 10.325656 10.263486 10.451434 10.405233 32 H 5.662571 6.310544 6.998005 6.627910 5.797517 33 H 5.513413 6.102365 5.985129 4.898262 3.913943 34 H 1.081343 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397462 4.404467 3.726554 2.718502 37 H 5.621055 6.457005 7.293890 7.672470 7.171129 38 H 7.188976 7.816376 8.373342 8.753882 8.425438 39 H 9.205876 9.663609 9.977318 10.338660 10.160358 40 H 8.326065 8.617572 8.320709 8.282724 8.231485 41 H 5.995367 6.455511 6.288889 6.172859 5.936940 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478681 10.911472 33 H 5.010432 6.458292 8.786858 8.609060 9.785830 34 H 2.952022 3.072489 4.321410 4.695964 6.030472 35 H 4.931572 5.375934 6.850083 6.427582 7.134214 36 H 1.084756 2.125644 4.475359 3.908032 4.940027 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475072 6.207052 7.351569 43 H 3.058295 4.074053 6.035941 6.088355 7.362436 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247450 13.643395 12.776004 11.401620 33 H 11.073976 12.194323 12.174846 11.023097 9.775344 34 H 6.935544 8.212473 8.681213 7.985606 6.665585 35 H 8.198828 9.057227 8.981776 8.026079 7.048385 36 H 6.270956 7.330052 7.305122 6.205930 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632115 9.740528 9.747878 8.641036 7.374941 43 H 8.488653 9.694643 9.918461 8.981528 7.667509 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461629 4.166459 0.000000 34 H 10.071443 5.609851 6.085948 0.000000 35 H 10.100473 8.019539 6.977646 4.187812 0.000000 36 H 8.619199 6.900442 4.881779 3.961063 5.186523 37 H 6.628317 9.737198 9.759495 5.031794 7.667886 38 H 4.579088 11.772756 11.295620 6.810903 8.526353 39 H 2.673641 14.052284 13.176609 8.979816 9.941874 40 H 2.673776 13.254802 11.196081 8.609022 8.220181 41 H 4.593491 10.782644 8.885073 6.286981 6.419706 42 H 11.050447 5.198708 2.576512 4.789809 6.249699 43 H 11.273979 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634299 2.242991 0.000000 39 H 8.333621 4.693493 2.450771 0.000000 40 H 6.514523 6.336643 4.950947 4.298020 0.000000 41 H 4.098027 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882460 10.717467 8.887536 43 H 3.194805 6.906397 8.552384 10.579244 9.395721 41 42 43 41 H 0.000000 42 H 6.536425 0.000000 43 H 7.011077 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202532 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409947950 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000018 -0.000007 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2157 428. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1734. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3271 2669. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001005 0.000000132 -0.000000534 2 9 0.000000574 0.000001895 -0.000000516 3 9 0.000001414 -0.000000078 0.000000660 4 8 -0.000000440 -0.000000001 -0.000000136 5 1 -0.000000380 0.000000061 -0.000000283 6 7 0.000000925 -0.000000172 0.000000550 7 7 0.000000019 -0.000000144 0.000000052 8 7 0.000000438 -0.000000378 0.000000384 9 7 -0.000000204 -0.000000272 0.000000002 10 7 -0.000000599 -0.000000609 -0.000000053 11 6 0.000000421 0.000000093 0.000000109 12 6 0.000000867 -0.000000325 0.000000524 13 6 0.000000193 -0.000000686 0.000000423 14 6 0.000000104 0.000000030 0.000000132 15 6 0.000000378 0.000000054 0.000000137 16 6 0.000000343 0.000000908 -0.000000206 17 6 0.000000914 0.000001414 -0.000000165 18 6 0.000001251 0.000001281 0.000000120 19 6 0.000001313 0.000000770 0.000000398 20 6 0.000001203 0.000000306 0.000000491 21 6 0.000000124 -0.000000260 0.000000158 22 6 -0.000000390 -0.000000116 -0.000000173 23 6 -0.000001236 0.000000042 -0.000000576 24 6 -0.000000715 -0.000000120 -0.000000280 25 6 -0.000000750 -0.000000238 -0.000000261 26 6 -0.000001212 -0.000000122 -0.000000519 27 6 -0.000001176 -0.000000312 -0.000000514 28 6 -0.000000642 -0.000000432 -0.000000209 29 6 -0.000000177 -0.000000518 0.000000047 30 6 -0.000000241 -0.000000415 0.000000058 31 6 -0.000000746 -0.000000474 -0.000000031 32 1 0.000000235 0.000000325 -0.000000021 33 1 0.000001242 -0.000000643 0.000000851 34 1 -0.000000078 0.000000998 -0.000000444 35 1 0.000001556 0.000001552 0.000000085 36 1 0.000000368 -0.000000559 0.000000375 37 1 -0.000001558 0.000000150 -0.000000807 38 1 -0.000001562 0.000000025 -0.000000754 39 1 -0.000001522 -0.000000155 -0.000000656 40 1 0.000000164 -0.000000667 0.000000360 41 1 0.000000105 -0.000000507 0.000000266 42 1 0.000000613 -0.000000836 0.000000625 43 1 -0.000000130 -0.000000996 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000064 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 44 DE= 2.14D-11 DEPred=-2.47D-12 R=-8.65D+00 Trust test=-8.65D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00026 0.00210 0.00328 0.00357 0.00966 Eigenvalues --- 0.01213 0.01510 0.01522 0.01558 0.01815 Eigenvalues --- 0.01853 0.01918 0.01940 0.02043 0.02098 Eigenvalues --- 0.02120 0.02170 0.02173 0.02192 0.02215 Eigenvalues --- 0.02215 0.02232 0.02237 0.02246 0.02379 Eigenvalues --- 0.02436 0.02498 0.02536 0.02592 0.02620 Eigenvalues --- 0.02868 0.03567 0.04277 0.05307 0.05483 Eigenvalues --- 0.05729 0.05860 0.06334 0.06598 0.07482 Eigenvalues --- 0.08130 0.08548 0.09132 0.10114 0.12551 Eigenvalues --- 0.12976 0.14808 0.15842 0.15894 0.15962 Eigenvalues --- 0.15990 0.16001 0.16008 0.16014 0.16133 Eigenvalues --- 0.16578 0.17711 0.19790 0.20710 0.21223 Eigenvalues --- 0.22039 0.22431 0.22854 0.22946 0.23951 Eigenvalues --- 0.24198 0.24261 0.24391 0.24458 0.24989 Eigenvalues --- 0.25106 0.25827 0.25972 0.26744 0.28043 Eigenvalues --- 0.29319 0.30028 0.30652 0.31837 0.32412 Eigenvalues --- 0.33269 0.33963 0.34403 0.35008 0.35084 Eigenvalues --- 0.35254 0.35342 0.35417 0.35430 0.35475 Eigenvalues --- 0.35541 0.35612 0.35723 0.35823 0.35921 Eigenvalues --- 0.35998 0.36190 0.36872 0.40485 0.42246 Eigenvalues --- 0.42758 0.43573 0.44509 0.46031 0.46441 Eigenvalues --- 0.46934 0.47896 0.48337 0.49475 0.50248 Eigenvalues --- 0.51009 0.51306 0.52151 0.52523 0.53450 Eigenvalues --- 0.54665 0.56373 0.56892 0.58983 0.61103 Eigenvalues --- 0.64990 0.67414 1.30381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.01829328D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60738486D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013887 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 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53140 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96356 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77534 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93100 A16 1.88971 -0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 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2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 -0.00000 0.00000 0.00000 0.00000 2.14631 A47 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 0.00000 0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 -0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 -0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 0.00000 0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 3.14013 0.00000 0.00000 0.00002 0.00002 3.14016 D5 -0.81327 -0.00000 0.00000 0.00001 0.00001 -0.81326 D6 1.73323 -0.00000 0.00000 0.00001 0.00001 1.73324 D7 2.95420 0.00000 0.00000 0.00001 0.00001 2.95421 D8 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 0.00000 0.00000 0.00000 -3.12948 D19 0.01024 -0.00000 0.00000 0.00001 0.00001 0.01025 D20 -0.87090 -0.00000 0.00000 -0.00001 -0.00001 -0.87091 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18543 -0.00000 0.00000 -0.00001 -0.00001 1.18542 D23 2.25201 0.00000 0.00000 -0.00001 -0.00001 2.25199 D24 0.09523 -0.00000 0.00000 -0.00001 -0.00001 0.09521 D25 -1.97485 0.00000 0.00000 -0.00001 -0.00001 -1.97486 D26 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00785 D27 -3.12532 0.00000 0.00000 0.00000 0.00000 -3.12532 D28 0.00164 -0.00000 0.00000 0.00000 0.00000 0.00164 D29 -3.14062 -0.00000 0.00000 -0.00001 -0.00001 -3.14064 D30 1.15022 -0.00000 0.00000 -0.00001 -0.00001 1.15021 D31 -1.34930 -0.00000 0.00000 -0.00001 -0.00001 -1.34931 D32 -2.65787 -0.00000 0.00000 -0.00001 -0.00001 -2.65788 D33 -3.01822 0.00000 0.00000 -0.00001 -0.00001 -3.01823 D34 0.76545 0.00000 0.00000 -0.00001 -0.00001 0.76544 D35 -0.54313 -0.00000 0.00000 -0.00001 -0.00001 -0.54314 D36 -0.92322 -0.00000 0.00000 -0.00001 -0.00001 -0.92323 D37 2.86045 -0.00000 0.00000 -0.00001 -0.00001 2.86043 D38 1.55187 -0.00000 0.00000 -0.00001 -0.00001 1.55186 D39 -0.03801 -0.00000 0.00000 -0.00000 -0.00000 -0.03801 D40 -2.56365 -0.00000 0.00000 -0.00000 -0.00000 -2.56365 D41 2.45020 0.00000 0.00000 0.00000 0.00000 2.45020 D42 -0.07544 0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10062 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 0.00000 0.00000 0.00001 0.00001 -2.36191 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21151 D47 -2.85202 0.00000 0.00000 -0.00000 -0.00000 -2.85202 D48 0.30403 0.00000 0.00000 -0.00001 -0.00001 0.30402 D49 -0.25662 0.00000 0.00000 -0.00000 -0.00000 -0.25663 D50 2.89942 -0.00000 0.00000 -0.00001 -0.00001 2.89941 D51 2.32272 0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 -0.00000 0.00000 -0.00001 -0.00001 -0.80443 D53 0.02924 0.00000 0.00000 0.00001 0.00001 0.02925 D54 3.04149 0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52228 0.00000 0.00000 0.00001 0.00001 -2.52226 D56 0.48997 -0.00000 0.00000 0.00001 0.00001 0.48998 D57 1.18966 -0.00000 0.00000 0.00001 0.00001 1.18967 D58 -2.08127 -0.00000 0.00000 0.00001 0.00001 -2.08127 D59 -0.21534 -0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 0.00000 0.00000 2.92291 D67 -2.84948 0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00001 0.00001 0.46769 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 -0.00000 0.00000 -0.00001 -0.00001 2.76795 D74 -0.23982 -0.00000 0.00000 -0.00001 -0.00001 -0.23982 D75 -0.09036 -0.00000 0.00000 -0.00003 -0.00003 -0.09040 D76 3.02407 -0.00000 0.00000 -0.00004 -0.00004 3.02403 D77 1.24879 -0.00000 0.00000 -0.00003 -0.00003 1.24876 D78 -1.91996 -0.00000 0.00000 -0.00004 -0.00004 -1.92000 D79 -2.68706 -0.00000 0.00000 -0.00003 -0.00003 -2.68709 D80 0.42737 -0.00000 0.00000 -0.00003 -0.00003 0.42734 D81 0.00528 0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13558 0.00000 0.00000 0.00002 0.00002 -3.13556 D83 3.13987 -0.00000 0.00000 -0.00003 -0.00003 3.13984 D84 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D85 3.14027 0.00000 0.00000 -0.00020 -0.00020 3.14007 D86 -0.00133 -0.00000 0.00000 -0.00020 -0.00020 -0.00154 D87 -0.00208 -0.00000 0.00000 -0.00021 -0.00021 -0.00230 D88 3.13950 -0.00000 0.00000 -0.00022 -0.00022 3.13928 D89 -3.14154 -0.00000 0.00000 -0.00002 -0.00002 -3.14156 D90 0.00015 -0.00000 0.00000 -0.00003 -0.00003 0.00012 D91 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D92 -3.14143 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D93 -3.14141 0.00000 0.00000 0.00002 0.00002 -3.14139 D94 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D95 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D96 -3.14150 -0.00000 0.00000 0.00001 0.00001 -3.14149 D97 -0.00020 -0.00000 0.00000 0.00001 0.00001 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 -0.00000 0.00000 0.00002 0.00002 3.14130 D100 -0.00021 -0.00000 0.00000 0.00001 0.00001 -0.00020 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 0.00000 0.00001 0.00001 -3.14156 D104 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D105 0.00011 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000792 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-5.625772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734443 5.275636 7.319858 2 9 0 -1.123735 7.877634 3.771890 3 9 0 3.834672 9.718667 3.963069 4 8 0 3.139319 5.677188 4.877676 5 1 0 3.376116 5.429669 3.957849 6 7 0 5.317208 7.407699 0.969237 7 7 0 4.494077 6.002648 2.518466 8 7 0 4.996608 7.113369 3.109826 9 7 0 2.017273 7.547442 8.471925 10 7 0 -0.449250 9.374737 15.437163 11 6 0 4.706671 6.229357 1.236567 12 6 0 5.477582 7.937012 2.169248 13 6 0 4.934295 7.259720 4.554755 14 6 0 3.530817 6.986936 5.059495 15 6 0 2.381001 8.044346 4.920930 16 6 0 1.044930 7.519936 4.567137 17 6 0 0.091307 8.347284 4.105469 18 6 0 0.283831 9.777756 4.192922 19 6 0 1.559246 10.217542 4.182260 20 6 0 2.589715 9.395650 4.384895 21 6 0 3.040247 7.614742 6.291605 22 6 0 2.291218 6.927569 7.363592 23 6 0 1.091197 5.481722 8.896191 24 6 0 1.333737 6.743527 9.357609 25 6 0 0.942739 7.293577 10.668699 26 6 0 0.245798 6.522808 11.606054 27 6 0 -0.114337 7.052616 12.832080 28 6 0 0.220579 8.374461 13.142580 29 6 0 0.916501 9.154742 12.215340 30 6 0 1.271505 8.614161 10.991429 31 6 0 -0.150129 8.927947 14.412084 32 1 0 4.411266 5.520620 0.476235 33 1 0 5.924846 8.892637 2.399242 34 1 0 0.837925 6.466455 4.696088 35 1 0 -0.579346 10.398042 4.428235 36 1 0 3.647423 8.419905 6.691286 37 1 0 0.582018 4.666745 9.388070 38 1 0 -0.021677 5.496767 11.382470 39 1 0 -0.654035 6.447417 13.551035 40 1 0 1.175899 10.179144 12.456263 41 1 0 1.810512 9.212193 10.267780 42 1 0 5.279345 8.256099 4.810996 43 1 0 5.595646 6.521872 5.015400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246680 0.000000 3 F 5.951430 5.292613 0.000000 4 O 2.845904 4.923246 4.201616 0.000000 5 H 3.744586 5.125990 4.313445 0.981540 0.000000 6 N 7.596860 7.039989 4.062206 4.797267 4.075812 7 N 5.585471 6.053632 4.041100 2.739921 1.910488 8 N 5.634123 6.203308 2.977532 2.938951 2.485957 9 N 2.562880 5.662622 5.324185 4.204220 5.168008 10 N 9.352100 11.780272 12.252555 11.749572 12.726807 11 C 6.837408 6.567977 4.513256 4.002394 3.132930 12 C 6.900927 6.793333 3.015169 4.232005 3.728541 13 C 4.671342 6.139578 2.757840 2.414669 2.476551 14 C 3.356300 4.910817 2.959194 1.379046 1.913802 15 C 3.720034 3.692053 2.415369 2.486032 2.958769 16 C 3.617981 2.337408 3.603051 2.806888 3.189808 17 C 4.739960 1.344683 3.989205 4.125057 4.395934 18 C 5.670193 2.401868 3.558764 5.043546 5.340725 19 C 5.856420 3.583568 2.339762 4.857474 5.125925 20 C 5.130303 4.058307 1.353587 3.791023 4.065685 21 C 2.869468 4.874096 3.237234 2.400651 3.214618 22 C 1.743788 5.046271 4.662191 2.909038 3.875538 23 C 1.714952 6.074930 7.057907 4.514584 5.441579 24 C 2.543167 6.206901 6.648849 4.946413 5.920722 25 C 3.989188 7.223393 7.694791 6.401064 7.377736 26 C 4.705633 8.067545 9.028219 7.372829 8.335999 27 C 6.079493 9.153500 10.067862 8.703483 9.673117 28 C 6.767466 9.479655 9.956504 9.170767 10.148325 29 C 6.299384 8.779829 8.771186 8.418765 9.386801 30 C 4.984023 7.642079 7.562248 7.035091 8.002601 31 C 8.196991 10.736143 11.210967 10.596831 11.574255 32 H 7.352590 6.859526 5.487629 4.584218 3.633379 33 H 7.406392 7.252371 2.738011 4.923506 4.573558 34 H 3.017610 2.587214 4.482711 2.439740 2.839425 35 H 6.320929 2.660752 4.490155 6.026353 6.368019 36 H 3.733768 5.619686 3.027377 3.327138 4.060394 37 H 2.444654 6.690357 8.095203 5.282465 6.154376 38 H 4.431442 8.050092 9.367144 7.234417 8.165446 39 H 6.775357 9.894332 11.080553 9.497891 10.455006 40 H 7.123133 9.273812 8.911535 9.030925 9.981058 41 H 4.918589 7.251719 6.641017 6.581429 7.521558 42 H 5.267246 6.497877 2.223772 3.351856 3.512670 43 H 4.666103 6.966669 3.798411 2.601154 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630582 6.149550 0.000000 10 N 15.698476 14.237281 13.665079 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830749 15.431586 12 C 1.321331 2.197953 1.339557 7.200642 14.602464 13 C 3.608941 2.433206 1.453658 4.892446 12.324068 14 C 4.483128 2.890245 2.442485 3.774873 11.368312 15 C 4.964122 3.795452 3.314847 3.603995 10.971391 16 C 5.586576 4.289036 4.231407 4.024125 11.127907 17 C 6.166750 5.234528 5.155175 4.838908 11.391012 18 C 6.429946 5.897578 5.521080 5.127279 11.275317 19 C 5.686916 5.398776 4.754100 5.073505 11.463735 20 C 4.801863 4.315393 3.553553 4.521878 11.462476 21 C 5.792669 4.353050 3.768612 2.409316 9.945622 22 C 7.090480 5.402158 5.044618 1.299112 8.870250 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309885 7.570372 7.251772 1.377656 6.860268 25 C 10.640891 8.983585 8.579213 2.458635 5.385824 26 C 11.817111 10.045033 9.752171 3.743095 4.826384 27 C 13.052003 11.345067 10.983973 4.878479 3.505833 28 C 13.232556 11.694447 11.182887 5.072188 2.591202 29 C 12.202180 10.805744 10.184540 4.219984 3.506254 30 C 10.875090 9.433772 8.845814 2.835834 4.827424 31 C 14.591540 13.099014 12.550802 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588963 16.195931 33 H 2.149227 3.226973 2.128932 7.345486 14.520637 34 H 5.902485 4.280725 4.497707 4.100774 11.202036 35 H 7.461647 6.978992 6.604434 5.587467 11.057150 36 H 6.046039 4.896160 4.044032 2.566955 9.704884 37 H 10.040498 8.017500 8.055490 3.346295 7.734353 38 H 11.857098 9.960849 9.809853 4.102908 5.626899 39 H 13.959925 12.182711 11.890841 5.843226 3.488354 40 H 12.521306 11.278885 10.552378 4.848579 3.489118 41 H 10.100297 8.806507 8.111262 2.457487 5.644065 42 H 3.934504 3.309136 2.068756 4.954363 12.123678 43 H 4.151343 2.778079 2.083249 5.079775 12.381145 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070790 3.611934 1.516220 0.000000 15 C 4.719900 4.143922 2.696114 1.568245 0.000000 16 C 5.115334 5.056899 3.898079 2.589621 1.478263 17 C 5.832478 5.738400 4.983893 3.819809 2.449377 18 C 6.394739 5.870149 5.300778 4.368357 2.816528 19 C 5.872735 4.960483 4.503157 3.885029 2.437970 20 C 4.941547 3.921287 3.176178 2.672575 1.468644 21 C 5.499970 4.799821 2.594245 1.467275 1.580479 22 C 6.622865 6.176819 3.871142 2.617058 2.687350 23 C 8.502967 8.397654 6.064548 4.789327 4.902381 24 C 8.808654 8.382625 6.024772 4.833239 4.740572 25 C 10.211017 9.655024 7.301642 6.185091 5.972362 26 C 11.292111 10.882318 8.499757 7.339224 7.180881 27 C 12.584744 12.072601 9.697715 8.585135 8.354432 28 C 12.902699 12.175445 9.859640 8.844160 8.507170 29 C 11.977342 11.100013 8.855413 7.920868 7.522377 30 C 10.613434 9.796963 7.528699 6.552877 6.197308 31 C 14.299131 13.510741 11.216117 10.236592 9.862524 32 H 1.080591 3.137240 4.464566 4.891988 5.499680 33 H 3.151004 1.079890 2.879904 4.054629 4.431404 34 H 5.195353 5.483965 4.174864 2.766701 2.218418 35 H 7.450279 6.917086 6.345496 5.378436 3.813960 36 H 5.972811 4.902193 2.750789 2.174797 2.208853 37 H 9.268307 9.315180 7.001912 5.728461 5.882166 38 H 11.217545 11.003641 8.619011 7.404110 7.349458 39 H 13.432455 13.013865 10.621785 9.482105 9.286568 40 H 12.407609 11.373404 9.224013 8.393332 7.924070 41 H 9.942226 8.981075 6.797707 5.919244 5.502557 42 H 4.148757 2.668323 1.085123 2.174828 2.908147 43 H 3.892996 3.180745 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446016 0.000000 19 C 2.773037 2.378783 1.349152 0.000000 20 C 2.436775 2.723819 2.345200 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662958 2.647669 22 C 3.118380 4.179781 4.712357 4.634714 3.879839 23 C 4.785098 5.671177 6.420941 6.698374 6.157611 24 C 4.861568 5.630333 6.081352 6.237297 5.774004 25 C 6.106615 6.701584 6.967136 7.141677 6.827696 26 C 7.153966 7.720839 8.096335 8.395768 8.117407 27 C 8.358921 8.824522 9.067522 9.361464 9.173692 28 C 8.657251 9.038077 9.059228 9.245340 9.129769 29 C 7.822026 8.191639 8.071406 8.128532 8.010839 30 C 6.520750 6.991462 6.967721 7.001314 6.781938 31 C 10.016668 10.325782 10.263613 10.451522 10.405287 32 H 5.662593 6.310579 6.998049 6.627950 5.797545 33 H 5.513407 6.102360 5.985130 4.898264 3.913942 34 H 1.081342 2.108029 3.394835 3.854216 3.427213 35 H 3.307728 2.181642 1.088670 2.160246 3.324097 36 H 3.477775 4.397464 4.404467 3.726552 2.718504 37 H 5.621066 6.457015 7.293895 7.672469 7.171133 38 H 7.188855 7.816199 8.373159 8.753746 8.425361 39 H 9.205824 9.663527 9.977225 10.338588 10.160320 40 H 8.326275 8.617878 8.321040 8.282968 8.231629 41 H 5.995596 6.455835 6.289237 6.173120 5.937099 42 H 4.304842 5.236584 5.258575 4.252258 2.951990 43 H 4.680393 5.870081 6.284316 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588327 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023561 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419852 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478621 5.512677 4.953620 3.762269 2.420067 30 C 5.120120 4.128632 3.772891 2.484453 1.398636 31 C 8.822992 7.722883 6.621362 5.702741 4.228292 32 H 6.331158 7.342329 9.050968 9.478687 10.911480 33 H 5.010431 6.458290 8.786857 8.609055 9.785822 34 H 2.952027 3.072502 4.321425 4.695997 6.030523 35 H 4.931567 5.375932 6.850076 6.427604 7.134272 36 H 1.084756 2.125641 4.475357 3.908025 4.940015 37 H 4.931701 3.482988 1.079534 2.208853 2.944550 38 H 6.306989 4.852635 2.724023 2.737082 2.160577 39 H 8.228590 6.869463 5.064186 4.650133 3.401989 40 H 6.932169 6.144264 5.894665 4.629258 3.402389 41 H 4.458034 3.726244 4.039194 2.673955 2.143562 42 H 2.759909 4.148450 6.475073 6.207043 7.351550 43 H 3.058288 4.074044 6.035935 6.088331 7.362395 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925954 13.247453 13.643408 12.776025 11.401640 33 H 11.073982 12.194323 12.174830 11.023067 9.775316 34 H 6.935519 8.212476 8.681293 7.985751 6.665729 35 H 8.198743 9.057191 8.981903 8.026354 7.048645 36 H 6.270962 7.330052 7.305102 6.205891 4.916700 37 H 2.911609 4.247175 5.289059 5.314833 4.316044 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144373 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387049 3.865805 3.390304 2.143723 1.082515 42 H 8.632132 9.740531 9.747841 8.640965 7.374872 43 H 8.488675 9.694642 9.918392 8.981400 7.667385 31 32 33 34 35 31 C 0.000000 32 H 15.054039 0.000000 33 H 13.461610 4.166459 0.000000 34 H 10.071533 5.609860 6.085937 0.000000 35 H 10.100626 8.019586 6.977648 4.187813 0.000000 36 H 8.619177 6.900448 4.881780 3.961069 5.186521 37 H 6.628317 9.737200 9.759493 5.031814 7.667887 38 H 4.579088 11.772745 11.295639 6.810795 8.526129 39 H 2.673641 14.052282 13.176618 8.979777 9.941755 40 H 2.673776 13.254830 11.196039 8.609217 8.220586 41 H 4.593492 10.782671 8.885029 6.287190 6.420120 42 H 11.050405 5.198708 2.576512 4.789806 6.249695 43 H 11.273899 4.796799 3.545869 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545769 0.000000 38 H 6.634323 2.242993 0.000000 39 H 8.333630 4.693495 2.450772 0.000000 40 H 6.514469 6.336643 4.950947 4.298019 0.000000 41 H 4.097959 4.790009 4.289970 4.949520 2.475316 42 H 2.495094 7.476493 8.882512 10.717490 8.887434 43 H 3.194793 6.906388 8.552470 10.579278 9.395544 41 42 43 41 H 0.000000 42 H 6.536314 0.000000 43 H 7.010889 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202501 0.0637670 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4387810114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000093 -0.000087 0.000055 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1997 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1677 193. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 0.000000130 -0.000000500 2 9 0.000000515 0.000001801 -0.000000495 3 9 0.000001262 -0.000000058 0.000000808 4 8 -0.000000526 -0.000000240 -0.000000228 5 1 -0.000000417 0.000000295 -0.000000048 6 7 0.000000880 -0.000000052 0.000000120 7 7 0.000000202 0.000000045 -0.000000024 8 7 0.000000089 -0.000000266 0.000000067 9 7 -0.000000246 -0.000000242 0.000000047 10 7 -0.000000692 -0.000000676 -0.000000216 11 6 0.000000245 -0.000000146 0.000000293 12 6 0.000001105 -0.000000595 0.000001170 13 6 0.000000351 -0.000000788 0.000000501 14 6 0.000000289 0.000000144 -0.000000032 15 6 0.000000361 0.000000050 -0.000000101 16 6 0.000000573 0.000000942 -0.000000090 17 6 0.000000730 0.000001721 -0.000000258 18 6 0.000001262 0.000000886 0.000000310 19 6 0.000001668 0.000000929 0.000000284 20 6 0.000001090 0.000000328 0.000000235 21 6 -0.000000090 -0.000000437 0.000000426 22 6 -0.000000005 -0.000000141 -0.000000153 23 6 -0.000001114 0.000000073 -0.000000517 24 6 -0.000000708 -0.000000183 -0.000000344 25 6 -0.000000707 -0.000000229 -0.000000221 26 6 -0.000001118 -0.000000172 -0.000000510 27 6 -0.000001144 -0.000000113 -0.000000436 28 6 -0.000000764 -0.000000536 -0.000000175 29 6 -0.000000242 -0.000000484 0.000000191 30 6 -0.000000315 -0.000000461 0.000000017 31 6 -0.000000571 -0.000000415 -0.000000063 32 1 0.000000208 0.000000387 -0.000000095 33 1 0.000001190 -0.000000589 0.000000810 34 1 -0.000000128 0.000000917 -0.000000406 35 1 0.000001538 0.000001658 0.000000095 36 1 0.000000320 -0.000000459 0.000000300 37 1 -0.000001629 0.000000143 -0.000000859 38 1 -0.000001565 -0.000000032 -0.000000748 39 1 -0.000001522 -0.000000179 -0.000000704 40 1 0.000000123 -0.000000665 0.000000294 41 1 0.000000101 -0.000000460 0.000000265 42 1 0.000000581 -0.000000864 0.000000630 43 1 -0.000000086 -0.000000966 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000072 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 45 DE= 1.46D-11 DEPred=-5.63D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 4.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00034 0.00177 0.00247 0.00373 0.00972 Eigenvalues --- 0.01232 0.01514 0.01530 0.01554 0.01816 Eigenvalues --- 0.01853 0.01922 0.01949 0.02043 0.02102 Eigenvalues --- 0.02121 0.02170 0.02176 0.02192 0.02212 Eigenvalues --- 0.02217 0.02233 0.02237 0.02249 0.02389 Eigenvalues --- 0.02438 0.02502 0.02534 0.02593 0.02621 Eigenvalues --- 0.02849 0.03594 0.04327 0.05307 0.05467 Eigenvalues --- 0.05725 0.05843 0.06354 0.06604 0.07487 Eigenvalues --- 0.08129 0.08550 0.09175 0.10128 0.12487 Eigenvalues --- 0.13036 0.14785 0.15833 0.15891 0.15981 Eigenvalues --- 0.15994 0.16002 0.16008 0.16016 0.16132 Eigenvalues --- 0.16571 0.17720 0.19788 0.20699 0.21208 Eigenvalues --- 0.22032 0.22364 0.22859 0.22945 0.23957 Eigenvalues --- 0.24168 0.24233 0.24405 0.24459 0.24990 Eigenvalues --- 0.25113 0.25828 0.25981 0.26758 0.28078 Eigenvalues --- 0.29336 0.30045 0.30693 0.31862 0.32419 Eigenvalues --- 0.33275 0.33959 0.34424 0.35005 0.35091 Eigenvalues --- 0.35256 0.35340 0.35416 0.35425 0.35476 Eigenvalues --- 0.35532 0.35616 0.35719 0.35820 0.35920 Eigenvalues --- 0.35997 0.36187 0.36877 0.40475 0.42240 Eigenvalues --- 0.42756 0.43527 0.44341 0.46038 0.46527 Eigenvalues --- 0.46936 0.47881 0.48318 0.49421 0.50332 Eigenvalues --- 0.51040 0.51550 0.52144 0.52462 0.53420 Eigenvalues --- 0.54706 0.56376 0.56878 0.58994 0.61102 Eigenvalues --- 0.64993 0.67486 1.35372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.67649253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38697 0.61303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49695 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53140 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77534 0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93100 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 0.00000 1.87383 A20 1.90501 -0.00000 -0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 -0.00000 -0.00000 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2.12748 -0.00000 -0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 0.00000 -0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 -0.00000 -0.00000 0.00000 -0.00000 2.11329 A43 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A44 2.18932 -0.00000 -0.00000 0.00000 0.00000 2.18932 A45 2.02622 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14631 0.00000 -0.00000 0.00000 0.00000 2.14631 A47 1.92971 -0.00000 -0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 0.00000 0.00000 -0.00000 0.00000 1.94089 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19487 -0.00000 -0.00000 0.00000 0.00000 2.19487 A51 2.09907 0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 -0.00000 -0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 0.00000 -0.00000 0.00000 0.00000 1.99346 A56 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A57 2.21199 -0.00000 -0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 -0.00000 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3.14157 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 -0.00000 0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 0.00000 0.00000 3.12509 D3 -0.00778 0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 3.14016 -0.00000 -0.00001 0.00000 -0.00001 3.14014 D5 -0.81326 -0.00000 -0.00001 -0.00000 -0.00001 -0.81327 D6 1.73324 -0.00000 -0.00001 -0.00000 -0.00001 1.73323 D7 2.95421 -0.00000 -0.00001 -0.00000 -0.00001 2.95420 D8 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D9 3.13400 -0.00000 -0.00000 0.00000 0.00000 3.13400 D10 0.00767 -0.00000 -0.00000 0.00000 -0.00000 0.00767 D11 -3.13197 0.00000 0.00000 -0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D13 3.12646 -0.00000 0.00000 0.00000 0.00000 3.12646 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D17 3.13469 -0.00000 -0.00000 0.00000 -0.00000 3.13469 D18 -3.12948 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0.00000 0.00001 -0.92322 D37 2.86043 0.00000 0.00001 0.00000 0.00001 2.86045 D38 1.55186 -0.00000 0.00001 0.00000 0.00001 1.55187 D39 -0.03801 -0.00000 0.00000 -0.00001 -0.00000 -0.03802 D40 -2.56365 -0.00000 0.00000 -0.00001 -0.00001 -2.56366 D41 2.45020 -0.00000 -0.00000 -0.00001 -0.00001 2.45019 D42 -0.07544 -0.00000 -0.00000 -0.00001 -0.00001 -0.07545 D43 0.10062 0.00000 -0.00000 0.00000 0.00000 0.10062 D44 2.67405 0.00000 0.00000 0.00000 0.00001 2.67405 D45 -2.36191 0.00000 -0.00000 0.00001 0.00000 -2.36191 D46 0.21151 0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 -0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25663 -0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89941 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 -0.00000 0.00000 0.00000 0.00000 2.32272 D52 -0.80443 0.00000 0.00000 -0.00000 0.00000 -0.80443 D53 0.02925 -0.00000 -0.00001 -0.00000 -0.00001 0.02924 D54 3.04149 0.00000 -0.00000 -0.00000 -0.00000 3.04149 D55 -2.52226 -0.00000 -0.00001 -0.00000 -0.00001 -2.52227 D56 0.48998 0.00000 -0.00000 -0.00000 -0.00001 0.48998 D57 1.18967 -0.00000 -0.00001 -0.00001 -0.00001 1.18966 D58 -2.08127 0.00000 -0.00000 -0.00000 -0.00001 -2.08127 D59 -0.21534 0.00000 -0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 -0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 0.00000 0.00000 -0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 0.00000 -0.00000 -0.02315 D66 2.92291 -0.00000 -0.00000 0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 0.00000 -0.00000 -2.84948 D68 0.46769 -0.00000 -0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 -0.00000 0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76795 0.00000 0.00001 0.00000 0.00001 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09040 0.00000 0.00002 -0.00004 -0.00002 -0.09041 D76 3.02403 0.00000 0.00002 -0.00003 -0.00001 3.02402 D77 1.24876 -0.00000 0.00002 -0.00003 -0.00002 1.24874 D78 -1.92000 0.00000 0.00002 -0.00003 -0.00001 -1.92001 D79 -2.68709 -0.00000 0.00002 -0.00003 -0.00002 -2.68711 D80 0.42734 0.00000 0.00002 -0.00003 -0.00001 0.42732 D81 0.00528 -0.00000 0.00000 0.00000 0.00000 0.00529 D82 -3.13556 -0.00000 -0.00001 0.00000 -0.00001 -3.13557 D83 3.13984 0.00000 0.00002 0.00000 0.00002 3.13986 D84 -0.00101 -0.00000 0.00001 0.00000 0.00001 -0.00100 D85 3.14007 0.00000 0.00012 0.00001 0.00013 3.14021 D86 -0.00154 0.00000 0.00012 0.00001 0.00013 -0.00140 D87 -0.00230 0.00000 0.00013 0.00001 0.00014 -0.00216 D88 3.13928 0.00000 0.00013 0.00001 0.00014 3.13942 D89 -3.14156 0.00000 0.00001 -0.00000 0.00001 -3.14155 D90 0.00012 0.00000 0.00002 -0.00000 0.00002 0.00014 D91 0.00005 0.00000 0.00001 -0.00000 0.00001 0.00006 D92 -3.14145 -0.00000 0.00001 0.00000 0.00002 -3.14144 D93 -3.14139 -0.00000 -0.00001 0.00000 -0.00001 -3.14140 D94 0.00012 -0.00000 -0.00001 0.00000 -0.00001 0.00011 D95 0.00018 -0.00000 -0.00001 0.00000 -0.00001 0.00018 D96 -3.14149 0.00000 -0.00000 -0.00000 -0.00001 -3.14149 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14130 0.00000 -0.00001 -0.00000 -0.00001 3.14129 D100 -0.00020 0.00000 -0.00001 -0.00000 -0.00001 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 -3.14156 0.00000 -0.00001 -0.00000 -0.00001 -3.14157 D104 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-5.450922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734394 5.275644 7.319842 2 9 0 -1.123717 7.877692 3.771870 3 9 0 3.834717 9.718659 3.963106 4 8 0 3.139296 5.677182 4.877673 5 1 0 3.376084 5.429668 3.957842 6 7 0 5.317209 7.407696 0.969242 7 7 0 4.494050 6.002646 2.518458 8 7 0 4.996603 7.113351 3.109828 9 7 0 2.017280 7.547431 8.471932 10 7 0 -0.449264 9.374740 15.437158 11 6 0 4.706648 6.229363 1.236561 12 6 0 5.477594 7.936993 2.169259 13 6 0 4.934296 7.259687 4.554759 14 6 0 3.530814 6.986924 5.059498 15 6 0 2.381013 8.044350 4.920933 16 6 0 1.044937 7.519960 4.567130 17 6 0 0.091329 8.347324 4.105458 18 6 0 0.283873 9.777791 4.192918 19 6 0 1.559294 10.217564 4.182268 20 6 0 2.589749 9.395654 4.384910 21 6 0 3.040249 7.614731 6.291609 22 6 0 2.291210 6.927563 7.363591 23 6 0 1.091155 5.481729 8.896177 24 6 0 1.333729 6.743523 9.357609 25 6 0 0.942739 7.293571 10.668702 26 6 0 0.245917 6.522760 11.606111 27 6 0 -0.114221 7.052571 12.832135 28 6 0 0.220575 8.374459 13.142581 29 6 0 0.916382 9.154781 12.215288 30 6 0 1.271389 8.614197 10.991379 31 6 0 -0.150139 8.927948 14.412081 32 1 0 4.411228 5.520641 0.476221 33 1 0 5.924876 8.892608 2.399261 34 1 0 0.837915 6.466482 4.696077 35 1 0 -0.579298 10.398089 4.428224 36 1 0 3.647433 8.419886 6.691294 37 1 0 0.581946 4.666763 9.388044 38 1 0 -0.021455 5.496682 11.382575 39 1 0 -0.653826 6.447339 13.551132 40 1 0 1.175689 10.179215 12.456169 41 1 0 1.810308 9.212261 10.267690 42 1 0 5.279365 8.256058 4.811010 43 1 0 5.595634 6.521822 5.015395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246671 0.000000 3 F 5.951421 5.292618 0.000000 4 O 2.845904 4.923244 4.201616 0.000000 5 H 3.744584 5.125975 4.313446 0.981540 0.000000 6 N 7.596862 7.039968 4.062210 4.797271 4.075818 7 N 5.585474 6.053607 4.041100 2.739924 1.910492 8 N 5.634126 6.203292 2.977532 2.938952 2.485960 9 N 2.562880 5.662642 5.324173 4.204218 5.168005 10 N 9.352100 11.780279 12.252536 11.749571 12.726805 11 C 6.837410 6.567948 4.513258 4.002398 3.132936 12 C 6.900930 6.793320 3.015173 4.232008 3.728546 13 C 4.671347 6.139574 2.757838 2.414668 2.476552 14 C 3.356301 4.910816 2.959191 1.379047 1.913801 15 C 3.720028 3.692052 2.415368 2.486031 2.958762 16 C 3.617973 2.337407 3.603053 2.806886 3.189796 17 C 4.739952 1.344683 3.989208 4.125055 4.395921 18 C 5.670185 2.401868 3.558765 5.043543 5.340712 19 C 5.856416 3.583570 2.339762 4.857475 5.125918 20 C 5.130296 4.058307 1.353586 3.791022 4.065680 21 C 2.869468 4.874099 3.237224 2.400650 3.214616 22 C 1.743788 5.046279 4.662181 2.909037 3.875535 23 C 1.714952 6.074934 7.057896 4.514583 5.441577 24 C 2.543167 6.206920 6.648837 4.946412 5.920719 25 C 3.989188 7.223415 7.694778 6.401063 7.377734 26 C 4.705632 8.067655 9.028221 7.372824 8.335995 27 C 6.079493 9.153595 10.067860 8.703479 9.673113 28 C 6.767466 9.479668 9.956488 9.170766 10.148323 29 C 6.299385 8.779765 8.771154 8.418767 9.386800 30 C 4.984024 7.642007 7.562215 7.035093 8.002600 31 C 8.196991 10.736153 11.210949 10.596830 11.574253 32 H 7.352592 6.859491 5.487631 4.584222 3.633385 33 H 7.406394 7.252363 2.738017 4.923509 4.573562 34 H 3.017601 2.587213 4.482714 2.439740 2.839415 35 H 6.320923 2.660751 4.490154 6.026352 6.368007 36 H 3.733771 5.619687 3.027358 3.327138 4.060393 37 H 2.444654 6.690348 8.095191 5.282465 6.154374 38 H 4.431441 8.050281 9.367159 7.234410 8.165441 39 H 6.775356 9.894477 11.080559 9.497885 10.455001 40 H 7.123133 9.273690 8.911490 9.030928 9.981058 41 H 4.918590 7.251569 6.640967 6.581435 7.521559 42 H 5.267250 6.497879 2.223770 3.351856 3.512671 43 H 4.666113 6.966665 3.798408 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630581 6.149548 0.000000 10 N 15.698473 14.237282 13.665080 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431584 12 C 1.321332 2.197953 1.339556 7.200640 14.602463 13 C 3.608941 2.433206 1.453658 4.892445 12.324073 14 C 4.483128 2.890244 2.442484 3.774872 11.368312 15 C 4.964114 3.795441 3.314841 3.604001 10.971390 16 C 5.586564 4.289019 4.231397 4.024137 11.127908 17 C 6.166730 5.234505 5.155160 4.838926 11.391016 18 C 6.429923 5.897554 5.521065 5.127296 11.275321 19 C 5.686897 5.398758 4.754088 5.073517 11.463735 20 C 4.801853 4.315381 3.553546 4.521880 11.462470 21 C 5.792667 4.353048 3.768611 2.409316 9.945622 22 C 7.090479 5.402157 5.044618 1.299112 8.870251 23 C 9.187229 7.247507 7.169138 2.303219 7.766135 24 C 9.309884 7.570372 7.251771 1.377656 6.860268 25 C 10.640890 8.983585 8.579211 2.458635 5.385824 26 C 11.817110 10.045029 9.752160 3.743095 4.826384 27 C 13.052002 11.345063 10.983964 4.878479 3.505833 28 C 13.232553 11.694447 11.182887 5.072188 2.591202 29 C 12.202177 10.805748 10.184549 4.219984 3.506254 30 C 10.875087 9.433776 8.845823 2.835834 4.827424 31 C 14.591537 13.099014 12.550802 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588961 16.195928 33 H 2.149227 3.226973 2.128933 7.345484 14.520636 34 H 5.902478 4.280712 4.497700 4.100785 11.202036 35 H 7.461621 6.978968 6.604418 5.587490 11.057159 36 H 6.046036 4.896159 4.044031 2.566953 9.704886 37 H 10.040500 8.017503 8.055493 3.346295 7.734353 38 H 11.857099 9.960841 9.809835 4.102908 5.626899 39 H 13.959924 12.182705 11.890826 5.843226 3.488354 40 H 12.521302 11.278891 10.552393 4.848579 3.489118 41 H 10.100294 8.806515 8.111281 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954361 12.123682 43 H 4.151342 2.778079 2.083249 5.079777 12.381158 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611934 1.516220 0.000000 15 C 4.719889 4.143917 2.696115 1.568245 0.000000 16 C 5.115316 5.056891 3.898078 2.589621 1.478262 17 C 5.832452 5.738387 4.983890 3.819808 2.449376 18 C 6.394712 5.870134 5.300775 4.368356 2.816526 19 C 5.872714 4.960471 4.503157 3.885030 2.437972 20 C 4.941534 3.921282 3.176178 2.672574 1.468644 21 C 5.499967 4.799820 2.594247 1.467274 1.580480 22 C 6.622864 6.176818 3.871143 2.617058 2.687352 23 C 8.502968 8.397655 6.064551 4.789328 4.902380 24 C 8.808654 8.382623 6.024773 4.833238 4.740575 25 C 10.211016 9.655022 7.301643 6.185091 5.972366 26 C 11.292112 10.882311 8.499737 7.339220 7.180911 27 C 12.584745 12.072594 9.697700 8.585132 8.354456 28 C 12.902698 12.175443 9.859643 8.844160 8.507171 29 C 11.977339 11.100017 8.855435 7.920871 7.522355 30 C 10.613431 9.796967 7.528722 6.552880 6.197282 31 C 14.299129 13.510739 11.216121 10.236592 9.862524 32 H 1.080591 3.137240 4.464567 4.891987 5.499668 33 H 3.151004 1.079890 2.879904 4.054630 4.431403 34 H 5.195341 5.483962 4.174864 2.766702 2.218418 35 H 7.450250 6.917070 6.345494 5.378436 3.813960 36 H 5.972808 4.902191 2.750793 2.174796 2.208852 37 H 9.268310 9.315183 7.001917 5.728462 5.882160 38 H 11.217548 11.003629 8.618975 7.404103 7.349509 39 H 13.432456 13.013855 10.621759 9.482100 9.286605 40 H 12.407604 11.373411 9.224048 8.393336 7.924030 41 H 9.942221 8.981085 6.797752 5.919252 5.502503 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117013 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638954 3.743271 4.084231 3.662962 2.647667 22 C 3.118385 4.179788 4.712364 4.634720 3.879838 23 C 4.785099 5.671179 6.420942 6.698375 6.157607 24 C 4.861578 5.630349 6.081366 6.237307 5.774004 25 C 6.106626 6.701602 6.967154 7.141688 6.827697 26 C 7.154026 7.720928 8.096425 8.395831 8.117439 27 C 8.358971 8.824598 9.067600 9.361519 9.173718 28 C 8.657257 9.038087 9.059238 9.245346 9.129766 29 C 7.821987 8.191584 8.071346 8.128485 8.010806 30 C 6.520706 6.991400 6.967654 7.001262 6.781901 31 C 10.016671 10.325789 10.263620 10.451524 10.405282 32 H 5.662573 6.310549 6.998016 6.627925 5.797530 33 H 5.513403 6.102353 5.985121 4.898257 3.913940 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477775 4.397463 4.404466 3.726551 2.718497 37 H 5.621059 6.457007 7.293887 7.672464 7.171125 38 H 7.188959 7.816349 8.373308 8.753852 8.425419 39 H 9.205900 9.663641 9.977342 10.338671 10.160363 40 H 8.326204 8.617775 8.320925 8.282878 8.231571 41 H 5.995503 6.455704 6.289092 6.173007 5.937025 42 H 4.304845 5.236587 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864323 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419852 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478622 5.512677 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822992 7.722884 6.621362 5.702742 4.228292 32 H 6.331156 7.342328 9.050970 9.478687 10.911479 33 H 5.010430 6.458290 8.786858 8.609054 9.785820 34 H 2.952029 3.072507 4.321425 4.696006 6.030533 35 H 4.931572 5.375941 6.850081 6.427625 7.134297 36 H 1.084756 2.125642 4.475359 3.908025 4.940014 37 H 4.931701 3.482988 1.079535 2.208854 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932169 6.144264 5.894665 4.629258 3.402388 41 H 4.458036 3.726245 4.039196 2.673956 2.143562 42 H 2.759912 4.148450 6.475075 6.207042 7.351549 43 H 3.058294 4.074049 6.035942 6.088335 7.362399 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247457 13.643406 12.776017 11.401632 33 H 11.073971 12.194314 12.174828 11.023072 9.775323 34 H 6.935576 8.212522 8.681297 7.985715 6.665689 35 H 8.198854 9.057290 8.981920 8.026284 7.048568 36 H 6.270951 7.330042 7.305102 6.205902 4.916713 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632110 9.740513 9.747843 8.640987 7.374896 43 H 8.488641 9.694616 9.918401 8.981444 7.667432 31 32 33 34 35 31 C 0.000000 32 H 15.054036 0.000000 33 H 13.461608 4.166459 0.000000 34 H 10.071535 5.609845 6.085936 0.000000 35 H 10.100638 8.019550 6.977639 4.187812 0.000000 36 H 8.619178 6.900445 4.881778 3.961069 5.186523 37 H 6.628318 9.737202 9.759495 5.031805 7.667881 38 H 4.579089 11.772757 11.295622 6.810895 8.526311 39 H 2.673641 14.052290 13.176604 8.979848 9.941903 40 H 2.673776 13.254818 11.196050 8.609153 8.220449 41 H 4.593491 10.782658 8.885045 6.287108 6.419950 42 H 11.050408 5.198708 2.576512 4.789809 6.249700 43 H 11.273911 4.796799 3.545868 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634303 2.242992 0.000000 39 H 8.333616 4.693494 2.450772 0.000000 40 H 6.514488 6.336643 4.950947 4.298020 0.000000 41 H 4.097987 4.790010 4.289971 4.949520 2.475315 42 H 2.495097 7.476497 8.882472 10.717460 8.887472 43 H 3.194804 6.906401 8.552402 10.579231 9.395615 41 42 43 41 H 0.000000 42 H 6.536363 0.000000 43 H 7.010975 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202506 0.0637671 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4392297425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000091 0.000070 -0.000046 Rot= 1.000000 -0.000001 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1679 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2367 1816. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001002 0.000000063 -0.000000498 2 9 0.000000613 0.000001924 -0.000000463 3 9 0.000001267 -0.000000098 0.000000680 4 8 -0.000000414 0.000000033 -0.000000275 5 1 -0.000000379 0.000000104 -0.000000159 6 7 0.000000889 -0.000000053 0.000000425 7 7 0.000000108 -0.000000029 0.000000055 8 7 0.000000334 -0.000000335 0.000000301 9 7 -0.000000291 -0.000000230 -0.000000065 10 7 -0.000000670 -0.000000624 -0.000000152 11 6 0.000000314 0.000000003 0.000000178 12 6 0.000000976 -0.000000509 0.000000701 13 6 0.000000318 -0.000000628 0.000000395 14 6 -0.000000094 -0.000000458 0.000000038 15 6 0.000000658 0.000000513 0.000000164 16 6 0.000000340 0.000000914 -0.000000173 17 6 0.000000719 0.000001234 -0.000000191 18 6 0.000001357 0.000001355 0.000000104 19 6 0.000001594 0.000000696 0.000000412 20 6 0.000001056 0.000000320 0.000000341 21 6 0.000000104 -0.000000186 0.000000122 22 6 -0.000000286 -0.000000134 -0.000000045 23 6 -0.000001085 0.000000046 -0.000000570 24 6 -0.000000761 -0.000000161 -0.000000301 25 6 -0.000000705 -0.000000230 -0.000000239 26 6 -0.000001130 -0.000000148 -0.000000530 27 6 -0.000001161 -0.000000213 -0.000000434 28 6 -0.000000712 -0.000000459 -0.000000183 29 6 -0.000000228 -0.000000487 0.000000107 30 6 -0.000000271 -0.000000464 0.000000032 31 6 -0.000000662 -0.000000478 -0.000000026 32 1 0.000000197 0.000000352 -0.000000052 33 1 0.000001217 -0.000000633 0.000000858 34 1 -0.000000103 0.000000943 -0.000000431 35 1 0.000001487 0.000001594 0.000000125 36 1 0.000000366 -0.000000541 0.000000434 37 1 -0.000001584 0.000000162 -0.000000824 38 1 -0.000001574 0.000000006 -0.000000759 39 1 -0.000001539 -0.000000147 -0.000000684 40 1 0.000000138 -0.000000674 0.000000336 41 1 0.000000113 -0.000000501 0.000000256 42 1 0.000000586 -0.000000842 0.000000626 43 1 -0.000000101 -0.000001001 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000653 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 0.000000035 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 46 DE= -3.87D-11 DEPred=-5.45D-11 R= 7.09D-01 Trust test= 7.09D-01 RLast= 2.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00040 0.00138 0.00262 0.00367 0.00975 Eigenvalues --- 0.01221 0.01511 0.01532 0.01551 0.01815 Eigenvalues --- 0.01854 0.01917 0.01951 0.02045 0.02103 Eigenvalues --- 0.02121 0.02170 0.02179 0.02189 0.02213 Eigenvalues --- 0.02217 0.02232 0.02237 0.02246 0.02388 Eigenvalues --- 0.02441 0.02498 0.02533 0.02593 0.02618 Eigenvalues --- 0.02856 0.03587 0.04427 0.05316 0.05462 Eigenvalues --- 0.05725 0.05859 0.06375 0.06595 0.07495 Eigenvalues --- 0.08092 0.08592 0.09163 0.09999 0.12456 Eigenvalues --- 0.13014 0.14819 0.15842 0.15900 0.15987 Eigenvalues --- 0.15999 0.16005 0.16008 0.16016 0.16127 Eigenvalues --- 0.16569 0.17672 0.19799 0.20714 0.21206 Eigenvalues --- 0.22034 0.22474 0.22858 0.22954 0.23962 Eigenvalues --- 0.24163 0.24253 0.24398 0.24465 0.24989 Eigenvalues --- 0.25108 0.25851 0.25985 0.26792 0.28035 Eigenvalues --- 0.29289 0.30092 0.30693 0.31841 0.32399 Eigenvalues --- 0.33290 0.33989 0.34424 0.35010 0.35086 Eigenvalues --- 0.35268 0.35340 0.35414 0.35424 0.35476 Eigenvalues --- 0.35535 0.35620 0.35722 0.35822 0.35918 Eigenvalues --- 0.35999 0.36189 0.36892 0.40486 0.42250 Eigenvalues --- 0.42757 0.43961 0.44365 0.46042 0.46499 Eigenvalues --- 0.46936 0.47860 0.48322 0.49424 0.50299 Eigenvalues --- 0.51003 0.51483 0.52143 0.52569 0.53416 Eigenvalues --- 0.54678 0.56388 0.56909 0.58978 0.61115 Eigenvalues --- 0.64992 0.67597 1.36654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.62131818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.98545489D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98668 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 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D23 2.25200 0.00000 0.00000 0.00001 0.00001 2.25201 D24 0.09522 0.00000 0.00000 0.00001 0.00001 0.09523 D25 -1.97486 0.00000 0.00000 0.00001 0.00001 -1.97485 D26 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00784 D27 -3.12532 -0.00000 0.00000 -0.00000 -0.00000 -3.12532 D28 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D29 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14063 D30 1.15022 0.00000 0.00000 0.00000 0.00000 1.15022 D31 -1.34930 0.00000 0.00000 -0.00000 -0.00000 -1.34930 D32 -2.65788 0.00000 0.00000 0.00000 0.00000 -2.65788 D33 -3.01822 -0.00000 0.00000 -0.00000 -0.00000 -3.01822 D34 0.76545 -0.00000 0.00000 -0.00000 -0.00000 0.76545 D35 -0.54313 0.00000 0.00000 0.00000 0.00000 -0.54313 D36 -0.92322 0.00000 0.00000 -0.00000 -0.00000 -0.92322 D37 2.86045 0.00000 0.00000 -0.00000 -0.00000 2.86044 D38 1.55187 0.00000 0.00000 0.00000 0.00000 1.55187 D39 -0.03802 0.00000 0.00000 0.00001 0.00001 -0.03801 D40 -2.56366 0.00000 0.00000 0.00001 0.00001 -2.56365 D41 2.45019 0.00000 0.00000 0.00001 0.00001 2.45020 D42 -0.07545 0.00000 0.00000 0.00001 0.00001 -0.07544 D43 0.10062 0.00000 0.00000 -0.00000 -0.00000 0.10062 D44 2.67405 0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36191 -0.00000 0.00000 -0.00001 -0.00001 -2.36192 D46 0.21152 0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 -0.00000 -0.00000 -2.85202 D48 0.30403 -0.00000 0.00000 -0.00000 -0.00000 0.30402 D49 -0.25662 -0.00000 0.00000 -0.00000 -0.00000 -0.25662 D50 2.89942 0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32272 0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 -0.00000 0.00000 0.00000 0.00000 0.02924 D54 3.04149 -0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09041 0.00000 0.00000 0.00003 0.00003 -0.09038 D76 3.02402 0.00000 0.00000 0.00003 0.00003 3.02405 D77 1.24874 0.00000 0.00000 0.00003 0.00003 1.24877 D78 -1.92001 0.00000 0.00000 0.00003 0.00003 -1.91998 D79 -2.68711 0.00000 0.00000 0.00003 0.00003 -2.68708 D80 0.42732 0.00000 0.00000 0.00003 0.00003 0.42735 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13557 D83 3.13986 0.00000 0.00000 0.00001 0.00001 3.13986 D84 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D85 3.14021 -0.00000 0.00000 0.00002 0.00002 3.14023 D86 -0.00140 0.00000 0.00000 0.00002 0.00002 -0.00138 D87 -0.00216 0.00000 0.00000 0.00002 0.00002 -0.00213 D88 3.13942 0.00000 0.00000 0.00003 0.00003 3.13945 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D96 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.155290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734447 5.275622 7.319858 2 9 0 -1.123719 7.877731 3.771945 3 9 0 3.834736 9.718649 3.963104 4 8 0 3.139294 5.677175 4.877664 5 1 0 3.376067 5.429667 3.957828 6 7 0 5.317182 7.407698 0.969220 7 7 0 4.494015 6.002649 2.518433 8 7 0 4.996591 7.113342 3.109807 9 7 0 2.017303 7.547421 8.471934 10 7 0 -0.449353 9.374767 15.437112 11 6 0 4.706604 6.229373 1.236535 12 6 0 5.477588 7.936983 2.169239 13 6 0 4.934303 7.259668 4.554740 14 6 0 3.530825 6.986912 5.059493 15 6 0 2.381032 8.044350 4.920950 16 6 0 1.044946 7.519975 4.567166 17 6 0 0.091338 8.347349 4.105514 18 6 0 0.283896 9.777815 4.192979 19 6 0 1.559322 10.217574 4.182308 20 6 0 2.589773 9.395654 4.384928 21 6 0 3.040281 7.614716 6.291615 22 6 0 2.291245 6.927548 7.363600 23 6 0 1.091199 5.481711 8.896189 24 6 0 1.333755 6.743511 9.357614 25 6 0 0.942746 7.293566 10.668698 26 6 0 0.245948 6.522747 11.606117 27 6 0 -0.114214 7.052565 12.832131 28 6 0 0.220535 8.374471 13.142556 29 6 0 0.916320 9.154800 12.215253 30 6 0 1.271350 8.614208 10.991354 31 6 0 -0.150205 8.927968 14.412045 32 1 0 4.411165 5.520662 0.476193 33 1 0 5.924887 8.892589 2.399245 34 1 0 0.837916 6.466498 4.696111 35 1 0 -0.579264 10.398120 4.428304 36 1 0 3.647477 8.419863 6.691298 37 1 0 0.581993 4.666745 9.388058 38 1 0 -0.021386 5.496655 11.382598 39 1 0 -0.653801 6.447326 13.551136 40 1 0 1.175589 10.179248 12.456118 41 1 0 1.810250 9.212280 10.267658 42 1 0 5.279382 8.256034 4.810994 43 1 0 5.595641 6.521794 5.015362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246691 0.000000 3 F 5.951428 5.292617 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313441 0.981540 0.000000 6 N 7.596863 7.039986 4.062201 4.797274 4.075820 7 N 5.585469 6.053607 4.041086 2.739922 1.910490 8 N 5.634121 6.203299 2.977524 2.938953 2.485960 9 N 2.562880 5.662598 5.324176 4.204219 5.168005 10 N 9.352100 11.780152 12.252532 11.749575 12.726807 11 C 6.837410 6.567957 4.513245 4.002399 3.132936 12 C 6.900928 6.793337 3.015169 4.232010 3.728548 13 C 4.671338 6.139577 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720038 3.692053 2.415368 2.486031 2.958761 16 C 3.617988 2.337407 3.603053 2.806887 3.189797 17 C 4.739970 1.344683 3.989207 4.125056 4.395922 18 C 5.670204 2.401868 3.558765 5.043544 5.340712 19 C 5.856430 3.583570 2.339762 4.857474 5.125915 20 C 5.130307 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237230 2.400651 3.214616 22 C 1.743788 5.046267 4.662186 2.909037 3.875535 23 C 1.714952 6.074920 7.057902 4.514582 5.441576 24 C 2.543167 6.206877 6.648841 4.946412 5.920719 25 C 3.989188 7.223346 7.694779 6.401064 7.377734 26 C 4.705632 8.067603 9.028225 7.372824 8.335995 27 C 6.079492 9.153522 10.067862 8.703480 9.673113 28 C 6.767466 9.479563 9.956486 9.170769 10.148324 29 C 6.299385 8.779642 8.771149 8.418771 9.386802 30 C 4.984024 7.641899 7.562211 7.035097 8.002602 31 C 8.196991 10.736035 11.210945 10.596833 11.574254 32 H 7.352592 6.859497 5.487615 4.584223 3.633385 33 H 7.406394 7.252385 2.738021 4.923512 4.573564 34 H 3.017615 2.587213 4.482713 2.439741 2.839418 35 H 6.320943 2.660752 4.490154 6.026352 6.368008 36 H 3.733767 5.619684 3.027368 3.327139 4.060394 37 H 2.444654 6.690337 8.095196 5.282462 6.154372 38 H 4.431440 8.050261 9.367166 7.234408 8.165439 39 H 6.775355 9.894415 11.080563 9.497885 10.455000 40 H 7.123134 9.273546 8.911482 9.030934 9.981060 41 H 4.918591 7.251447 6.640960 6.581440 7.521562 42 H 5.267240 6.497880 2.223772 3.351856 3.512670 43 H 4.666097 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149552 0.000000 10 N 15.698476 14.237286 13.665094 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602475 13 C 3.608941 2.433207 1.453658 4.892454 12.324099 14 C 4.483131 2.890241 2.442484 3.774874 11.368317 15 C 4.964118 3.795435 3.314840 3.603988 10.971360 16 C 5.586575 4.289016 4.231400 4.024108 11.127843 17 C 6.166744 5.234502 5.155164 4.838889 11.390919 18 C 6.429933 5.897548 5.521066 5.127262 11.275222 19 C 5.686901 5.398749 4.754086 5.073496 11.463669 20 C 4.801853 4.315371 3.553542 4.521870 11.462438 21 C 5.792669 4.353045 3.768610 2.409316 9.945624 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247504 7.169137 2.303219 7.766135 24 C 9.309886 7.570371 7.251774 1.377656 6.860268 25 C 10.640892 8.983585 8.579218 2.458635 5.385824 26 C 11.817112 10.045028 9.752164 3.743095 4.826384 27 C 13.052005 11.345063 10.983970 4.878479 3.505833 28 C 13.232557 11.694450 11.182898 5.072188 2.591202 29 C 12.202181 10.805752 10.184563 4.219985 3.506254 30 C 10.875090 9.433780 8.845835 2.835835 4.827424 31 C 14.591541 13.099018 12.550815 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226972 2.128932 7.345492 14.520654 34 H 5.902491 4.280713 4.497705 4.100754 11.201972 35 H 7.461632 6.978963 6.604420 5.587449 11.057033 36 H 6.046037 4.896157 4.044031 2.566961 9.704901 37 H 10.040501 8.017500 8.055491 3.346295 7.734352 38 H 11.857100 9.960838 9.809834 4.102908 5.626899 39 H 13.959926 12.182704 11.890830 5.843226 3.488354 40 H 12.521306 11.278897 10.552410 4.848579 3.489119 41 H 10.100298 8.806521 8.111297 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954370 12.123710 43 H 4.151341 2.778084 2.083250 5.079793 12.381206 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611937 1.516220 0.000000 15 C 4.719887 4.143923 2.696114 1.568245 0.000000 16 C 5.115320 5.056903 3.898078 2.589621 1.478262 17 C 5.832457 5.738402 4.983891 3.819809 2.449376 18 C 6.394712 5.870146 5.300775 4.368356 2.816526 19 C 5.872708 4.960478 4.503156 3.885029 2.437971 20 C 4.941527 3.921285 3.176177 2.672575 1.468644 21 C 5.499967 4.799823 2.594246 1.467274 1.580480 22 C 6.622864 6.176821 3.871144 2.617057 2.687349 23 C 8.502967 8.397656 6.064550 4.789326 4.902379 24 C 8.808653 8.382628 6.024779 4.833239 4.740565 25 C 10.211015 9.655029 7.301655 6.185093 5.972349 26 C 11.292110 10.882315 8.499745 7.339220 7.180900 27 C 12.584743 12.072601 9.697712 8.585133 8.354440 28 C 12.902697 12.175454 9.859664 8.844164 8.507146 29 C 11.977338 11.100029 8.855461 7.920876 7.522323 30 C 10.613430 9.796978 7.528746 6.552884 6.197253 31 C 14.299128 13.510751 11.216145 10.236596 9.862496 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054634 4.431412 34 H 5.195348 5.483974 4.174865 2.766702 2.218418 35 H 7.450251 6.917082 6.345494 5.378436 3.813959 36 H 5.972808 4.902193 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882160 38 H 11.217547 11.003631 8.618974 7.404102 7.349507 39 H 13.432454 13.013861 10.621768 9.482101 9.286593 40 H 12.407603 11.373426 9.224080 8.393343 7.923992 41 H 9.942221 8.981098 6.797781 5.919258 5.502466 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647669 22 C 3.118376 4.179778 4.712357 4.634717 3.879839 23 C 4.785092 5.671171 6.420938 6.698375 6.157609 24 C 4.861552 5.630315 6.081337 6.237290 5.773997 25 C 6.106586 6.701547 6.967102 7.141656 6.827681 26 C 7.153999 7.720889 8.096390 8.395812 8.117431 27 C 8.358933 8.824543 9.067548 9.361487 9.173704 28 C 8.657201 9.038006 9.059157 9.245292 9.129739 29 C 7.821920 8.191486 8.071245 8.128417 8.010771 30 C 6.520644 6.991311 6.967564 7.001202 6.781870 31 C 10.016609 10.325698 10.263527 10.451463 10.405252 32 H 5.662574 6.310550 6.998014 6.627917 5.797521 33 H 5.513418 6.102372 5.985138 4.898271 3.913950 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718502 37 H 5.621053 6.457001 7.293884 7.672465 7.171127 38 H 7.188950 7.816336 8.373300 8.753850 8.425421 39 H 9.205869 9.663596 9.977301 10.338647 10.160353 40 H 8.326126 8.617659 8.320802 8.282793 8.231527 41 H 5.995431 6.455600 6.288983 6.172930 5.936985 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539024 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342327 9.050968 9.478684 10.911475 33 H 5.010434 6.458294 8.786860 8.609060 9.785830 34 H 2.952025 3.072495 4.321413 4.695977 6.030491 35 H 4.931569 5.375932 6.850075 6.427589 7.134233 36 H 1.084756 2.125643 4.475359 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207049 7.351562 43 H 3.058294 4.074051 6.035941 6.088348 7.362423 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643399 12.776010 11.401626 33 H 11.073979 12.194324 12.174843 11.023090 9.775339 34 H 6.935544 8.212481 8.681241 7.985650 6.665629 35 H 8.198811 9.057225 8.981816 8.026157 7.048457 36 H 6.270957 7.330051 7.305116 6.205919 4.916730 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632118 9.740527 9.747866 8.641016 7.374922 43 H 8.488655 9.694639 9.918440 8.981492 7.667475 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461625 4.166458 0.000000 34 H 10.071473 5.609851 6.085950 0.000000 35 H 10.100521 8.019549 6.977656 4.187812 0.000000 36 H 8.619193 6.900443 4.881781 3.961066 5.186519 37 H 6.628317 9.737200 9.759497 5.031796 7.667877 38 H 4.579089 11.772755 11.295626 6.810881 8.526300 39 H 2.673641 14.052285 13.176612 8.979813 9.941850 40 H 2.673776 13.254810 11.196072 8.609079 8.220293 41 H 4.593491 10.782652 8.885064 6.287041 6.419817 42 H 11.050434 5.198708 2.576511 4.789808 6.249698 43 H 11.273955 4.796802 3.545862 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634304 2.242991 0.000000 39 H 8.333622 4.693493 2.450771 0.000000 40 H 6.514508 6.336643 4.950947 4.298020 0.000000 41 H 4.098008 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882472 10.717470 8.887508 43 H 3.194803 6.906398 8.552403 10.579249 9.395673 41 42 43 41 H 0.000000 42 H 6.536395 0.000000 43 H 7.011027 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403798388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000016 -0.000003 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3428 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2461 1662. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000961 0.000000062 -0.000000515 2 9 0.000000668 0.000001934 -0.000000456 3 9 0.000001344 -0.000000124 0.000000654 4 8 -0.000000441 -0.000000006 -0.000000165 5 1 -0.000000402 0.000000035 -0.000000293 6 7 0.000000865 -0.000000156 0.000000492 7 7 0.000000069 -0.000000091 0.000000083 8 7 0.000000464 -0.000000446 0.000000414 9 7 -0.000000284 -0.000000255 0.000000006 10 7 -0.000000654 -0.000000576 -0.000000025 11 6 0.000000373 0.000000097 0.000000128 12 6 0.000000871 -0.000000347 0.000000569 13 6 0.000000249 -0.000000648 0.000000336 14 6 0.000000156 -0.000000082 0.000000133 15 6 0.000000421 0.000000222 0.000000104 16 6 0.000000357 0.000000864 -0.000000201 17 6 0.000000671 0.000001451 -0.000000220 18 6 0.000001266 0.000001209 0.000000128 19 6 0.000001414 0.000000830 0.000000375 20 6 0.000001210 0.000000340 0.000000531 21 6 0.000000181 -0.000000263 0.000000182 22 6 -0.000000474 -0.000000109 -0.000000165 23 6 -0.000001234 0.000000071 -0.000000604 24 6 -0.000000691 -0.000000119 -0.000000289 25 6 -0.000000737 -0.000000238 -0.000000265 26 6 -0.000001208 -0.000000125 -0.000000521 27 6 -0.000001188 -0.000000265 -0.000000498 28 6 -0.000000668 -0.000000405 -0.000000169 29 6 -0.000000225 -0.000000526 0.000000075 30 6 -0.000000218 -0.000000429 0.000000067 31 6 -0.000000690 -0.000000532 -0.000000129 32 1 0.000000217 0.000000327 -0.000000030 33 1 0.000001267 -0.000000616 0.000000856 34 1 -0.000000092 0.000000952 -0.000000427 35 1 0.000001548 0.000001548 0.000000083 36 1 0.000000390 -0.000000564 0.000000380 37 1 -0.000001527 0.000000151 -0.000000808 38 1 -0.000001530 0.000000026 -0.000000740 39 1 -0.000001516 -0.000000152 -0.000000658 40 1 0.000000150 -0.000000675 0.000000354 41 1 0.000000113 -0.000000514 0.000000261 42 1 0.000000605 -0.000000845 0.000000633 43 1 -0.000000130 -0.000001012 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000025 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 47 DE= -2.27D-12 DEPred=-1.16D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.00178 0.00285 0.00344 0.00979 Eigenvalues --- 0.01203 0.01511 0.01518 0.01555 0.01815 Eigenvalues --- 0.01853 0.01917 0.01948 0.02047 0.02101 Eigenvalues --- 0.02121 0.02170 0.02178 0.02200 0.02214 Eigenvalues --- 0.02216 0.02232 0.02237 0.02246 0.02388 Eigenvalues --- 0.02435 0.02494 0.02535 0.02592 0.02621 Eigenvalues --- 0.02875 0.03580 0.04346 0.05323 0.05492 Eigenvalues --- 0.05722 0.05862 0.06400 0.06604 0.07501 Eigenvalues --- 0.08100 0.08602 0.09143 0.10046 0.12471 Eigenvalues --- 0.12998 0.14815 0.15845 0.15901 0.15984 Eigenvalues --- 0.15992 0.16002 0.16008 0.16016 0.16127 Eigenvalues --- 0.16582 0.17696 0.19818 0.20756 0.21238 Eigenvalues --- 0.22038 0.22452 0.22869 0.22947 0.23962 Eigenvalues --- 0.24197 0.24267 0.24402 0.24471 0.24990 Eigenvalues --- 0.25116 0.25854 0.25993 0.26810 0.28102 Eigenvalues --- 0.29325 0.30064 0.30705 0.31869 0.32404 Eigenvalues --- 0.33293 0.34039 0.34424 0.35014 0.35081 Eigenvalues --- 0.35264 0.35342 0.35415 0.35434 0.35476 Eigenvalues --- 0.35546 0.35614 0.35716 0.35823 0.35918 Eigenvalues --- 0.36001 0.36187 0.36909 0.40498 0.42253 Eigenvalues --- 0.42757 0.43847 0.44447 0.46041 0.46492 Eigenvalues --- 0.46942 0.47935 0.48350 0.49479 0.50281 Eigenvalues --- 0.51030 0.51531 0.52160 0.52620 0.53469 Eigenvalues --- 0.54655 0.56385 0.56925 0.58972 0.61127 Eigenvalues --- 0.64995 0.67628 1.34343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.86341073D-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= 3.33359622D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 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2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A26 2.03154 0.00000 0.00000 -0.00000 -0.00000 2.03154 A27 2.15130 -0.00000 0.00000 0.00000 0.00000 2.15130 A28 1.94711 -0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A31 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08299 -0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 A38 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 -0.00000 0.00000 0.00000 0.00000 2.17186 A40 2.12748 -0.00000 0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 0.00000 0.00000 -0.00000 -0.00000 2.11329 A43 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 -0.00000 0.00000 -0.00000 -0.00000 2.14630 A47 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 0.00000 0.00000 0.00000 0.00000 1.93380 A53 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 -0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 -0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12509 -0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 3.14014 0.00000 0.00000 0.00001 0.00001 3.14015 D5 -0.81327 -0.00000 0.00000 0.00000 0.00000 -0.81326 D6 1.73323 0.00000 0.00000 0.00000 0.00000 1.73323 D7 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 D8 -0.00819 0.00000 0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 0.00000 0.00000 0.00000 -3.12949 D19 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D20 -0.87090 -0.00000 0.00000 -0.00000 -0.00000 -0.87090 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18543 -0.00000 0.00000 -0.00000 -0.00000 1.18542 D23 2.25201 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2.45020 0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10062 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 -0.00000 0.00000 0.00000 0.00000 2.32272 D52 -0.80443 -0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02924 0.00000 0.00000 -0.00000 -0.00000 0.02924 D54 3.04149 0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48998 D57 1.18967 -0.00000 0.00000 -0.00000 -0.00000 1.18967 D58 -2.08127 -0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 -0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 -0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 -0.00000 0.00000 -0.00000 -0.00000 -0.09039 D76 3.02405 -0.00000 0.00000 -0.00001 -0.00001 3.02404 D77 1.24877 0.00000 0.00000 -0.00000 -0.00000 1.24877 D78 -1.91998 -0.00000 0.00000 -0.00000 -0.00000 -1.91998 D79 -2.68708 -0.00000 0.00000 -0.00000 -0.00000 -2.68708 D80 0.42735 -0.00000 0.00000 -0.00000 -0.00000 0.42735 D81 0.00528 0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13986 -0.00000 0.00000 -0.00001 -0.00001 3.13985 D84 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D85 3.14023 -0.00000 0.00000 -0.00007 -0.00007 3.14015 D86 -0.00138 -0.00000 0.00000 -0.00007 -0.00007 -0.00145 D87 -0.00213 -0.00000 0.00000 -0.00008 -0.00008 -0.00221 D88 3.13945 -0.00000 0.00000 -0.00008 -0.00008 3.13937 D89 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 D90 0.00015 -0.00000 0.00000 -0.00001 -0.00001 0.00014 D91 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00005 D92 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 0.00001 0.00001 3.14130 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.664803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734454 5.275625 7.319862 2 9 0 -1.123724 7.877686 3.771928 3 9 0 3.834711 9.718657 3.963096 4 8 0 3.139307 5.677179 4.877669 5 1 0 3.376088 5.429667 3.957836 6 7 0 5.317184 7.407704 0.969224 7 7 0 4.494037 6.002651 2.518443 8 7 0 4.996596 7.113355 3.109812 9 7 0 2.017294 7.547428 8.471932 10 7 0 -0.449321 9.374759 15.437127 11 6 0 4.706624 6.229371 1.236545 12 6 0 5.477580 7.936999 2.169240 13 6 0 4.934302 7.259688 4.554743 14 6 0 3.530825 6.986920 5.059494 15 6 0 2.381021 8.044347 4.920944 16 6 0 1.044942 7.519956 4.567159 17 6 0 0.091326 8.347319 4.105499 18 6 0 0.283870 9.777787 4.192957 19 6 0 1.559291 10.217559 4.182290 20 6 0 2.589749 9.395651 4.384918 21 6 0 3.040272 7.614724 6.291612 22 6 0 2.291240 6.927555 7.363598 23 6 0 1.091205 5.481713 8.896193 24 6 0 1.333752 6.743516 9.357613 25 6 0 0.942745 7.293570 10.668699 26 6 0 0.245878 6.522775 11.606087 27 6 0 -0.114275 7.052591 12.832105 28 6 0 0.220549 8.374469 13.142563 29 6 0 0.916400 9.154775 12.215290 30 6 0 1.271422 8.614186 10.991388 31 6 0 -0.150182 8.927964 14.412056 32 1 0 4.411197 5.520651 0.476206 33 1 0 5.924864 8.892613 2.399241 34 1 0 0.837922 6.466478 4.696108 35 1 0 -0.579298 10.398084 4.428275 36 1 0 3.647460 8.419878 6.691294 37 1 0 0.582012 4.666742 9.388067 38 1 0 -0.021519 5.496707 11.382539 39 1 0 -0.653916 6.447371 13.551085 40 1 0 1.175727 10.179202 12.456181 41 1 0 1.810374 9.212239 10.267714 42 1 0 5.279370 8.256059 4.810993 43 1 0 5.595646 6.521825 5.015372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246688 0.000000 3 F 5.951428 5.292617 0.000000 4 O 2.845903 4.923244 4.201615 0.000000 5 H 3.744584 5.125980 4.313443 0.981540 0.000000 6 N 7.596862 7.039981 4.062203 4.797271 4.075817 7 N 5.585471 6.053612 4.041092 2.739922 1.910490 8 N 5.634123 6.203299 2.977527 2.938952 2.485959 9 N 2.562880 5.662605 5.324175 4.204220 5.168007 10 N 9.352100 11.780191 12.252534 11.749575 12.726808 11 C 6.837410 6.567958 4.513250 4.002397 3.132934 12 C 6.900928 6.793331 3.015169 4.232008 3.728546 13 C 4.671340 6.139577 2.757838 2.414668 2.476551 14 C 3.356299 4.910816 2.959192 1.379046 1.913800 15 C 3.720037 3.692053 2.415368 2.486032 2.958764 16 C 3.617986 2.337407 3.603053 2.806887 3.189800 17 C 4.739968 1.344683 3.989207 4.125055 4.395925 18 C 5.670202 2.401868 3.558765 5.043544 5.340715 19 C 5.856429 3.583570 2.339762 4.857474 5.125918 20 C 5.130306 4.058307 1.353586 3.791022 4.065680 21 C 2.869468 4.874097 3.237229 2.400651 3.214616 22 C 1.743788 5.046268 4.662185 2.909038 3.875536 23 C 1.714952 6.074923 7.057901 4.514583 5.441578 24 C 2.543167 6.206884 6.648840 4.946413 5.920721 25 C 3.989188 7.223360 7.694779 6.401065 7.377735 26 C 4.705632 8.067567 9.028217 7.372827 8.335997 27 C 6.079493 9.153500 10.067855 8.703482 9.673115 28 C 6.767466 9.479592 9.956487 9.170769 10.148325 29 C 6.299384 8.779717 8.771158 8.418769 9.386802 30 C 4.984024 7.641973 7.562221 7.035095 8.002602 31 C 8.196991 10.736070 11.210947 10.596833 11.574255 32 H 7.352592 6.859501 5.487621 4.584221 3.633383 33 H 7.406393 7.252375 2.738016 4.923510 4.573562 34 H 3.017612 2.587213 4.482713 2.439740 2.839421 35 H 6.320942 2.660751 4.490154 6.026352 6.368010 36 H 3.733767 5.619685 3.027367 3.327139 4.060394 37 H 2.444654 6.690345 8.095196 5.282464 6.154374 38 H 4.431441 8.050175 9.367151 7.234413 8.165443 39 H 6.775356 9.894364 11.080552 9.497889 10.455003 40 H 7.123133 9.273656 8.911498 9.030931 9.981060 41 H 4.918590 7.251565 6.640980 6.581436 7.521561 42 H 5.267242 6.497879 2.223771 3.351856 3.512670 43 H 4.666100 6.966667 3.798409 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630582 6.149551 0.000000 10 N 15.698475 14.237285 13.665089 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431584 12 C 1.321332 2.197953 1.339556 7.200643 14.602470 13 C 3.608941 2.433206 1.453658 4.892452 12.324090 14 C 4.483129 2.890243 2.442485 3.774874 11.368315 15 C 4.964117 3.795440 3.314842 3.603989 10.971369 16 C 5.586572 4.289022 4.231401 4.024112 11.127863 17 C 6.166740 5.234508 5.155165 4.838895 11.390949 18 C 6.429930 5.897555 5.521067 5.127268 11.275254 19 C 5.686900 5.398756 4.754088 5.073500 11.463691 20 C 4.801853 4.315378 3.553545 4.521871 11.462448 21 C 5.792668 4.353047 3.768611 2.409316 9.945623 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187229 7.247505 7.169138 2.303219 7.766135 24 C 9.309885 7.570372 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579216 2.458635 5.385824 26 C 11.817111 10.045031 9.752169 3.743095 4.826384 27 C 13.052003 11.345066 10.983973 4.878479 3.505833 28 C 13.232555 11.694449 11.182894 5.072188 2.591202 29 C 12.202179 10.805749 10.184554 4.219985 3.506254 30 C 10.875089 9.433777 8.845827 2.835835 4.827424 31 C 14.591539 13.099017 12.550811 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195924 33 H 2.149227 3.226973 2.128932 7.345488 14.520647 34 H 5.902488 4.280717 4.497705 4.100758 11.201990 35 H 7.461629 6.978969 6.604421 5.587458 11.057075 36 H 6.046037 4.896158 4.044031 2.566959 9.704896 37 H 10.040500 8.017501 8.055491 3.346295 7.734352 38 H 11.857099 9.960845 9.809844 4.102908 5.626899 39 H 13.959925 12.182709 11.890837 5.843226 3.488354 40 H 12.521304 11.278892 10.552397 4.848579 3.489118 41 H 10.100296 8.806515 8.111281 2.457488 5.644065 42 H 3.934505 3.309136 2.068756 4.954368 12.123700 43 H 4.151342 2.778081 2.083249 5.079790 12.381189 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719890 4.143920 2.696114 1.568246 0.000000 16 C 5.115322 5.056899 3.898079 2.589621 1.478262 17 C 5.832459 5.738396 4.983891 3.819809 2.449376 18 C 6.394715 5.870141 5.300776 4.368356 2.816527 19 C 5.872713 4.960475 4.503156 3.885030 2.437971 20 C 4.941532 3.921283 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594246 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617058 2.687349 23 C 8.502968 8.397655 6.064550 4.789327 4.902379 24 C 8.808653 8.382626 6.024778 4.833239 4.740566 25 C 10.211016 9.655026 7.301652 6.185092 5.972352 26 C 11.292110 10.882317 8.499753 7.339222 7.180888 27 C 12.584743 12.072601 9.697718 8.585135 8.354432 28 C 12.902697 12.175450 9.859658 8.844163 8.507152 29 C 11.977339 11.100021 8.855443 7.920873 7.522344 30 C 10.613431 9.796971 7.528728 6.552881 6.197275 31 C 14.299128 13.510746 11.216137 10.236595 9.862503 32 H 1.080591 3.137240 4.464567 4.891987 5.499668 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195350 5.483970 4.174865 2.766701 2.218418 35 H 7.450254 6.917077 6.345494 5.378437 3.813960 36 H 5.972808 4.902192 2.750791 2.174797 2.208852 37 H 9.268309 9.315182 7.001915 5.728461 5.882162 38 H 11.217546 11.003636 8.618994 7.404106 7.349482 39 H 13.432454 13.013863 10.621780 9.482104 9.286577 40 H 12.407604 11.373416 9.224054 8.393338 7.924023 41 H 9.942222 8.981087 6.797751 5.919252 5.502505 42 H 4.148757 2.668323 1.085122 2.174828 2.908150 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743269 4.084231 3.662962 2.647669 22 C 3.118377 4.179780 4.712358 4.634717 3.879838 23 C 4.785093 5.671173 6.420940 6.698375 6.157609 24 C 4.861556 5.630320 6.081342 6.237293 5.773997 25 C 6.106594 6.701558 6.967114 7.141663 6.827684 26 C 7.153977 7.720859 8.096360 8.395788 8.117415 27 C 8.358920 8.824524 9.067529 9.361472 9.173693 28 C 8.657215 9.038028 9.059181 9.245308 9.129746 29 C 7.821961 8.191547 8.071311 8.128464 8.010796 30 C 6.520686 6.991373 6.967631 7.001249 6.781896 31 C 10.016627 10.325725 10.263556 10.451482 10.405261 32 H 5.662578 6.310555 6.998019 6.627924 5.797528 33 H 5.513411 6.102363 5.985129 4.898262 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477774 4.397463 4.404468 3.726554 2.718502 37 H 5.621058 6.457007 7.293890 7.672468 7.171129 38 H 7.188900 7.816267 8.373231 8.753800 8.425390 39 H 9.205840 9.663554 9.977258 10.338614 10.160332 40 H 8.326186 8.617750 8.320902 8.282867 8.231568 41 H 5.995501 6.455703 6.289096 6.173014 5.937032 42 H 4.304844 5.236587 5.258577 4.252262 2.951993 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419852 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050969 9.478685 10.911476 33 H 5.010432 6.458292 8.786859 8.609058 9.785826 34 H 2.952024 3.072495 4.321415 4.695980 6.030498 35 H 4.931571 5.375935 6.850078 6.427597 7.134249 36 H 1.084756 2.125643 4.475358 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306989 4.852635 2.724023 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402389 41 H 4.458036 3.726245 4.039195 2.673956 2.143562 42 H 2.759910 4.148450 6.475074 6.207048 7.351559 43 H 3.058293 4.074050 6.035941 6.088345 7.362417 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925954 13.247451 13.643402 12.776015 11.401631 33 H 11.073980 12.194324 12.174837 11.023079 9.775328 34 H 6.935524 8.212469 8.681255 7.985687 6.665667 35 H 8.198775 9.057202 8.981847 8.026240 7.048539 36 H 6.270961 7.330053 7.305112 6.205909 4.916718 37 H 2.911608 4.247174 5.289059 5.314833 4.316044 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632127 9.740532 9.747859 8.640996 7.374902 43 H 8.488671 9.694649 9.918427 8.981459 7.667441 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461618 4.166459 0.000000 34 H 10.071490 5.609854 6.085944 0.000000 35 H 10.100558 8.019554 6.977646 4.187812 0.000000 36 H 8.619188 6.900444 4.881779 3.961066 5.186524 37 H 6.628317 9.737201 9.759495 5.031800 7.667885 38 H 4.579089 11.772750 11.295632 6.810834 8.526219 39 H 2.673641 14.052283 13.176615 8.979787 9.941799 40 H 2.673776 13.254817 11.196056 8.609133 8.220419 41 H 4.593491 10.782659 8.885047 6.287102 6.419953 42 H 11.050425 5.198708 2.576512 4.789808 6.249698 43 H 11.273940 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634314 2.242992 0.000000 39 H 8.333628 4.693494 2.450772 0.000000 40 H 6.514492 6.336643 4.950947 4.298020 0.000000 41 H 4.097988 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476494 8.882492 10.717483 8.887478 43 H 3.194801 6.906397 8.552440 10.579271 9.395623 41 42 43 41 H 0.000000 42 H 6.536361 0.000000 43 H 7.010971 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202517 0.0637672 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4399251658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000043 -0.000035 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1921 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3180 1136. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001000 0.000000133 -0.000000527 2 9 0.000000616 0.000001892 -0.000000477 3 9 0.000001219 -0.000000109 0.000000755 4 8 -0.000000446 -0.000000075 -0.000000202 5 1 -0.000000403 0.000000147 -0.000000181 6 7 0.000000871 -0.000000118 0.000000450 7 7 0.000000064 -0.000000102 0.000000057 8 7 0.000000365 -0.000000402 0.000000286 9 7 -0.000000245 -0.000000246 -0.000000056 10 7 -0.000000644 -0.000000652 -0.000000201 11 6 0.000000404 0.000000112 0.000000180 12 6 0.000000933 -0.000000447 0.000000631 13 6 0.000000231 -0.000000707 0.000000441 14 6 0.000000105 -0.000000078 0.000000104 15 6 0.000000470 0.000000267 0.000000067 16 6 0.000000344 0.000000916 -0.000000202 17 6 0.000000774 0.000001411 -0.000000179 18 6 0.000001319 0.000001209 0.000000133 19 6 0.000001608 0.000000678 0.000000456 20 6 0.000001145 0.000000423 0.000000247 21 6 0.000000049 -0.000000282 0.000000251 22 6 -0.000000244 -0.000000157 -0.000000110 23 6 -0.000001168 0.000000043 -0.000000563 24 6 -0.000000725 -0.000000145 -0.000000299 25 6 -0.000000719 -0.000000221 -0.000000240 26 6 -0.000001171 -0.000000135 -0.000000514 27 6 -0.000001156 -0.000000225 -0.000000470 28 6 -0.000000693 -0.000000458 -0.000000183 29 6 -0.000000227 -0.000000515 0.000000100 30 6 -0.000000268 -0.000000443 0.000000036 31 6 -0.000000684 -0.000000440 0.000000035 32 1 0.000000201 0.000000355 -0.000000041 33 1 0.000001236 -0.000000641 0.000000842 34 1 -0.000000097 0.000000934 -0.000000427 35 1 0.000001503 0.000001611 0.000000111 36 1 0.000000347 -0.000000531 0.000000370 37 1 -0.000001579 0.000000146 -0.000000820 38 1 -0.000001536 -0.000000013 -0.000000748 39 1 -0.000001507 -0.000000163 -0.000000665 40 1 0.000000120 -0.000000660 0.000000327 41 1 0.000000093 -0.000000490 0.000000248 42 1 0.000000607 -0.000000821 0.000000633 43 1 -0.000000111 -0.000001002 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 48 DE= 5.00D-12 DEPred=-5.66D-12 R=-8.83D-01 Trust test=-8.83D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00043 0.00178 0.00244 0.00353 0.00975 Eigenvalues --- 0.01209 0.01506 0.01524 0.01555 0.01814 Eigenvalues --- 0.01853 0.01917 0.01954 0.02044 0.02101 Eigenvalues --- 0.02121 0.02170 0.02176 0.02190 0.02213 Eigenvalues --- 0.02217 0.02232 0.02238 0.02248 0.02385 Eigenvalues --- 0.02442 0.02489 0.02534 0.02593 0.02620 Eigenvalues --- 0.02854 0.03596 0.04372 0.05318 0.05491 Eigenvalues --- 0.05724 0.05851 0.06417 0.06606 0.07503 Eigenvalues --- 0.08098 0.08578 0.09166 0.10084 0.12493 Eigenvalues --- 0.13031 0.14761 0.15840 0.15898 0.15984 Eigenvalues --- 0.15992 0.16002 0.16008 0.16016 0.16125 Eigenvalues --- 0.16576 0.17701 0.19820 0.20734 0.21231 Eigenvalues --- 0.22035 0.22398 0.22862 0.22944 0.23962 Eigenvalues --- 0.24188 0.24251 0.24405 0.24461 0.24990 Eigenvalues --- 0.25119 0.25836 0.25998 0.26831 0.28100 Eigenvalues --- 0.29361 0.30059 0.30707 0.31855 0.32390 Eigenvalues --- 0.33295 0.34045 0.34430 0.35012 0.35086 Eigenvalues --- 0.35261 0.35342 0.35415 0.35430 0.35476 Eigenvalues --- 0.35537 0.35612 0.35710 0.35822 0.35914 Eigenvalues --- 0.36000 0.36187 0.36912 0.40496 0.42246 Eigenvalues --- 0.42756 0.43697 0.44322 0.46039 0.46525 Eigenvalues --- 0.46943 0.47932 0.48338 0.49443 0.50319 Eigenvalues --- 0.51044 0.51614 0.52160 0.52535 0.53432 Eigenvalues --- 0.54708 0.56364 0.56885 0.58990 0.61125 Eigenvalues --- 0.64993 0.67595 1.35404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.94687889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21597 0.78403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 0.00000 -0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 0.00000 -0.00000 0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A18 1.96159 0.00000 -0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 0.00000 1.87383 A20 1.90501 -0.00000 -0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 -0.00000 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0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 -0.00000 0.00000 2.08867 A60 2.07435 0.00000 -0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 0.00000 0.00000 -0.00000 0.00000 2.10159 A63 2.07287 0.00000 -0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A65 2.09874 -0.00000 -0.00000 0.00000 -0.00000 2.09874 A66 2.09417 0.00000 0.00000 -0.00000 0.00000 2.09417 A67 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 0.00000 0.00000 -0.00000 0.00000 2.09373 A72 2.09931 -0.00000 -0.00000 0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 -0.00000 0.00000 2.07648 A75 2.09786 -0.00000 -0.00000 0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 -0.00000 0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 -0.00000 0.00000 -0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00000 0.00000 3.12508 D3 -0.00778 0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 3.14015 -0.00000 -0.00001 0.00000 -0.00001 3.14014 D5 -0.81326 -0.00000 -0.00000 -0.00000 -0.00000 -0.81327 D6 1.73323 -0.00000 -0.00000 -0.00000 -0.00000 1.73323 D7 2.95420 -0.00000 -0.00000 -0.00000 -0.00000 2.95420 D8 -0.00819 0.00000 0.00000 -0.00000 0.00000 -0.00819 D9 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D10 0.00767 -0.00000 -0.00000 0.00000 -0.00000 0.00767 D11 -3.13197 0.00000 0.00000 -0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D13 3.12646 -0.00000 0.00000 -0.00000 0.00000 3.12646 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D17 3.13469 0.00000 -0.00000 0.00000 -0.00000 3.13469 D18 -3.12949 0.00000 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-2.52227 -0.00000 -0.00000 -0.00000 -0.00000 -2.52227 D56 0.48998 0.00000 0.00000 -0.00000 -0.00000 0.48998 D57 1.18967 -0.00000 0.00000 -0.00000 -0.00000 1.18966 D58 -2.08127 0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 -0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 -0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 -0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 -0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 -0.00000 0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 0.00000 -0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 0.00000 -0.00000 0.00000 -0.00000 2.69707 D73 2.76796 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0.00000 0.00006 D92 -3.14144 0.00000 0.00001 0.00000 0.00001 -3.14144 D93 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D94 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D96 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14130 -0.00000 -0.00000 -0.00000 -0.00001 3.14129 D100 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.266126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734436 5.275627 7.319855 2 9 0 -1.123719 7.877717 3.771924 3 9 0 3.834730 9.718652 3.963106 4 8 0 3.139296 5.677177 4.877666 5 1 0 3.376073 5.429667 3.957831 6 7 0 5.317187 7.407700 0.969226 7 7 0 4.494026 6.002649 2.518440 8 7 0 4.996594 7.113345 3.109813 9 7 0 2.017296 7.547424 8.471933 10 7 0 -0.449328 9.374760 15.437124 11 6 0 4.706616 6.229371 1.236542 12 6 0 5.477587 7.936988 2.169244 13 6 0 4.934302 7.259674 4.554745 14 6 0 3.530823 6.986915 5.059494 15 6 0 2.381026 8.044349 4.920945 16 6 0 1.044944 7.519969 4.567157 17 6 0 0.091335 8.347340 4.105498 18 6 0 0.283888 9.777806 4.192961 19 6 0 1.559313 10.217570 4.182296 20 6 0 2.589765 9.395654 4.384924 21 6 0 3.040273 7.614719 6.291613 22 6 0 2.291235 6.927552 7.363597 23 6 0 1.091189 5.481715 8.896187 24 6 0 1.333748 6.743515 9.357613 25 6 0 0.942744 7.293568 10.668699 26 6 0 0.245932 6.522753 11.606113 27 6 0 -0.114223 7.052570 12.832129 28 6 0 0.220546 8.374468 13.142562 29 6 0 0.916344 9.154793 12.215266 30 6 0 1.271368 8.614203 10.991364 31 6 0 -0.150186 8.927964 14.412054 32 1 0 4.411183 5.520656 0.476201 33 1 0 5.924880 8.892597 2.399248 34 1 0 0.837916 6.466492 4.696103 35 1 0 -0.579275 10.398109 4.428280 36 1 0 3.647465 8.419869 6.691297 37 1 0 0.581985 4.666748 9.388056 38 1 0 -0.021418 5.496668 11.382586 39 1 0 -0.653820 6.447335 13.551129 40 1 0 1.175629 10.179235 12.456137 41 1 0 1.810279 9.212270 10.267672 42 1 0 5.279377 8.256042 4.810998 43 1 0 5.595640 6.521804 5.015370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246687 0.000000 3 F 5.951426 5.292618 0.000000 4 O 2.845903 4.923244 4.201616 0.000000 5 H 3.744583 5.125977 4.313443 0.981540 0.000000 6 N 7.596863 7.039978 4.062204 4.797272 4.075819 7 N 5.585471 6.053607 4.041091 2.739923 1.910491 8 N 5.634123 6.203296 2.977526 2.938953 2.485960 9 N 2.562880 5.662609 5.324173 4.204219 5.168006 10 N 9.352100 11.780188 12.252531 11.749574 12.726807 11 C 6.837410 6.567953 4.513249 4.002399 3.132936 12 C 6.900929 6.793330 3.015170 4.232009 3.728547 13 C 4.671340 6.139576 2.757838 2.414668 2.476552 14 C 3.356299 4.910816 2.959192 1.379046 1.913800 15 C 3.720036 3.692053 2.415368 2.486031 2.958762 16 C 3.617985 2.337407 3.603053 2.806886 3.189797 17 C 4.739967 1.344683 3.989208 4.125055 4.395922 18 C 5.670200 2.401868 3.558765 5.043544 5.340712 19 C 5.856428 3.583570 2.339762 4.857474 5.125916 20 C 5.130305 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237228 2.400651 3.214616 22 C 1.743788 5.046270 4.662184 2.909037 3.875535 23 C 1.714952 6.074925 7.057900 4.514583 5.441577 24 C 2.543167 6.206889 6.648839 4.946413 5.920720 25 C 3.989188 7.223365 7.694777 6.401064 7.377734 26 C 4.705632 8.067613 9.028222 7.372825 8.335996 27 C 6.079492 9.153538 10.067859 8.703480 9.673114 28 C 6.767466 9.479592 9.956484 9.170768 10.148325 29 C 6.299385 8.779680 8.771149 8.418770 9.386802 30 C 4.984024 7.641934 7.562212 7.035096 8.002602 31 C 8.196991 10.736068 11.210944 10.596833 11.574255 32 H 7.352593 6.859495 5.487620 4.584222 3.633385 33 H 7.406394 7.252376 2.738018 4.923511 4.573563 34 H 3.017612 2.587213 4.482714 2.439740 2.839418 35 H 6.320940 2.660751 4.490154 6.026352 6.368007 36 H 3.733768 5.619685 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095194 5.282464 6.154374 38 H 4.431441 8.050257 9.367162 7.234409 8.165441 39 H 6.775356 9.894425 11.080559 9.497886 10.455001 40 H 7.123134 9.273594 8.911483 9.030932 9.981060 41 H 4.918591 7.251490 6.640962 6.581439 7.521562 42 H 5.267243 6.497880 2.223771 3.351856 3.512670 43 H 4.666102 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630581 6.149551 0.000000 10 N 15.698474 14.237285 13.665090 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602471 13 C 3.608941 2.433207 1.453658 4.892452 12.324092 14 C 4.483130 2.890242 2.442484 3.774873 11.368316 15 C 4.964116 3.795437 3.314840 3.603990 10.971368 16 C 5.586570 4.289018 4.231399 4.024115 11.127861 17 C 6.166738 5.234503 5.155163 4.838899 11.390946 18 C 6.429927 5.897550 5.521065 5.127271 11.275250 19 C 5.686898 5.398752 4.754086 5.073501 11.463687 20 C 4.801852 4.315375 3.553543 4.521871 11.462445 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187229 7.247505 7.169138 2.303219 7.766135 24 C 9.309885 7.570372 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579216 2.458635 5.385824 26 C 11.817111 10.045029 9.752164 3.743095 4.826384 27 C 13.052003 11.345064 10.983969 4.878479 3.505833 28 C 13.232555 11.694449 11.182895 5.072188 2.591202 29 C 12.202178 10.805751 10.184558 4.219985 3.506254 30 C 10.875088 9.433779 8.845831 2.835835 4.827424 31 C 14.591539 13.099017 12.550811 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195923 33 H 2.149227 3.226973 2.128932 7.345489 14.520648 34 H 5.902486 4.280713 4.497704 4.100761 11.201989 35 H 7.461626 6.978964 6.604419 5.587461 11.057070 36 H 6.046036 4.896157 4.044031 2.566959 9.704897 37 H 10.040501 8.017501 8.055492 3.346295 7.734352 38 H 11.857100 9.960841 9.809836 4.102908 5.626899 39 H 13.959925 12.182705 11.890830 5.843226 3.488354 40 H 12.521303 11.278895 10.552404 4.848579 3.489119 41 H 10.100296 8.806519 8.111291 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954368 12.123702 43 H 4.151341 2.778082 2.083249 5.079790 12.381194 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719888 4.143920 2.696115 1.568245 0.000000 16 C 5.115318 5.056898 3.898078 2.589621 1.478262 17 C 5.832454 5.738395 4.983891 3.819809 2.449376 18 C 6.394710 5.870140 5.300775 4.368356 2.816526 19 C 5.872709 4.960474 4.503156 3.885030 2.437971 20 C 4.941529 3.921283 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594247 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617058 2.687349 23 C 8.502968 8.397655 6.064551 4.789327 4.902379 24 C 8.808653 8.382626 6.024778 4.833239 4.740567 25 C 10.211015 9.655026 7.301652 6.185092 5.972353 26 C 11.292111 10.882314 8.499744 7.339221 7.180901 27 C 12.584744 12.072599 9.697710 8.585133 8.354443 28 C 12.902697 12.175450 9.859659 8.844163 8.507152 29 C 11.977338 11.100024 8.855453 7.920875 7.522333 30 C 10.613430 9.796974 7.528738 6.552883 6.197262 31 C 14.299128 13.510747 11.216139 10.236595 9.862503 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195347 5.483969 4.174865 2.766702 2.218418 35 H 7.450249 6.917076 6.345494 5.378436 3.813960 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268309 9.315183 7.001916 5.728461 5.882161 38 H 11.217547 11.003631 8.618977 7.404103 7.349505 39 H 13.432455 13.013859 10.621767 9.482101 9.286594 40 H 12.407603 11.373420 9.224070 8.393341 7.924004 41 H 9.942221 8.981093 6.797771 5.919256 5.502479 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662962 2.647669 22 C 3.118378 4.179781 4.712359 4.634718 3.879838 23 C 4.785094 5.671174 6.420940 6.698376 6.157609 24 C 4.861559 5.630324 6.081345 6.237294 5.773998 25 C 6.106597 6.701562 6.967117 7.141665 6.827685 26 C 7.154003 7.720896 8.096396 8.395814 8.117430 27 C 8.358941 8.824554 9.067559 9.361493 9.173705 28 C 8.657216 9.038028 9.059179 9.245307 9.129745 29 C 7.821941 8.191517 8.071277 8.128438 8.010781 30 C 6.520664 6.991340 6.967594 7.001222 6.781879 31 C 10.016626 10.325723 10.263553 10.451480 10.405259 32 H 5.662574 6.310549 6.998013 6.627919 5.797524 33 H 5.513412 6.102363 5.985130 4.898263 3.913945 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397463 4.404466 3.726553 2.718500 37 H 5.621056 6.457005 7.293887 7.672466 7.171127 38 H 7.188947 7.816332 8.373295 8.753845 8.425417 39 H 9.205874 9.663603 9.977307 10.338649 10.160352 40 H 8.326151 8.617697 8.320843 8.282822 8.231541 41 H 5.995456 6.455637 6.289023 6.172958 5.936999 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050969 9.478685 10.911476 33 H 5.010432 6.458292 8.786859 8.609058 9.785826 34 H 2.952025 3.072497 4.321417 4.695984 6.030502 35 H 4.931571 5.375936 6.850079 6.427600 7.134252 36 H 1.084756 2.125643 4.475359 3.908029 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475074 6.207047 7.351558 43 H 3.058294 4.074051 6.035942 6.088345 7.362418 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643401 12.776012 11.401628 33 H 11.073976 12.194321 12.174838 11.023084 9.775332 34 H 6.935549 8.212489 8.681255 7.985670 6.665647 35 H 8.198819 9.057239 8.981846 8.026198 7.048494 36 H 6.270956 7.330049 7.305112 6.205914 4.916724 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632117 9.740524 9.747860 8.641007 7.374913 43 H 8.488655 9.694636 9.918430 8.981477 7.667461 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461619 4.166459 0.000000 34 H 10.071490 5.609850 6.085945 0.000000 35 H 10.100555 8.019548 6.977647 4.187812 0.000000 36 H 8.619189 6.900444 4.881779 3.961066 5.186522 37 H 6.628317 9.737201 9.759496 5.031799 7.667881 38 H 4.579089 11.772755 11.295625 6.810879 8.526295 39 H 2.673641 14.052286 13.176610 8.979818 9.941859 40 H 2.673776 13.254812 11.196063 8.609103 8.220346 41 H 4.593491 10.782654 8.885056 6.287064 6.419866 42 H 11.050427 5.198708 2.576512 4.789809 6.249699 43 H 11.273943 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634305 2.242992 0.000000 39 H 8.333621 4.693494 2.450771 0.000000 40 H 6.514501 6.336643 4.950947 4.298020 0.000000 41 H 4.098001 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476495 8.882474 10.717469 8.887496 43 H 3.194803 6.906399 8.552408 10.579248 9.395654 41 42 43 41 H 0.000000 42 H 6.536383 0.000000 43 H 7.011009 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202519 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4400439748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000042 0.000032 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2165 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2810 126. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000107 -0.000000510 2 9 0.000000626 0.000001916 -0.000000473 3 9 0.000001364 -0.000000078 0.000000678 4 8 -0.000000434 -0.000000006 -0.000000229 5 1 -0.000000388 0.000000092 -0.000000204 6 7 0.000000870 -0.000000127 0.000000461 7 7 0.000000062 -0.000000101 0.000000072 8 7 0.000000415 -0.000000415 0.000000399 9 7 -0.000000274 -0.000000234 -0.000000057 10 7 -0.000000667 -0.000000589 -0.000000068 11 6 0.000000397 0.000000118 0.000000142 12 6 0.000000904 -0.000000421 0.000000557 13 6 0.000000235 -0.000000650 0.000000399 14 6 0.000000030 -0.000000195 0.000000140 15 6 0.000000512 0.000000286 0.000000123 16 6 0.000000343 0.000000908 -0.000000199 17 6 0.000000776 0.000001371 -0.000000174 18 6 0.000001333 0.000001286 0.000000125 19 6 0.000001445 0.000000772 0.000000425 20 6 0.000001081 0.000000276 0.000000374 21 6 0.000000098 -0.000000218 0.000000135 22 6 -0.000000284 -0.000000152 -0.000000100 23 6 -0.000001137 0.000000034 -0.000000568 24 6 -0.000000750 -0.000000144 -0.000000296 25 6 -0.000000723 -0.000000237 -0.000000252 26 6 -0.000001172 -0.000000138 -0.000000508 27 6 -0.000001161 -0.000000225 -0.000000461 28 6 -0.000000687 -0.000000422 -0.000000161 29 6 -0.000000230 -0.000000522 0.000000110 30 6 -0.000000258 -0.000000426 0.000000052 31 6 -0.000000661 -0.000000535 -0.000000138 32 1 0.000000202 0.000000347 -0.000000030 33 1 0.000001246 -0.000000636 0.000000859 34 1 -0.000000090 0.000000957 -0.000000429 35 1 0.000001530 0.000001567 0.000000097 36 1 0.000000352 -0.000000555 0.000000397 37 1 -0.000001571 0.000000153 -0.000000815 38 1 -0.000001563 0.000000011 -0.000000759 39 1 -0.000001532 -0.000000148 -0.000000679 40 1 0.000000146 -0.000000677 0.000000340 41 1 0.000000117 -0.000000506 0.000000256 42 1 0.000000605 -0.000000837 0.000000628 43 1 -0.000000124 -0.000001006 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 49 DE= -1.36D-12 DEPred=-2.27D-11 R= 6.02D-02 Trust test= 6.02D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00037 0.00164 0.00276 0.00361 0.00979 Eigenvalues --- 0.01205 0.01516 0.01526 0.01553 0.01815 Eigenvalues --- 0.01855 0.01918 0.01952 0.02044 0.02102 Eigenvalues --- 0.02121 0.02170 0.02179 0.02190 0.02213 Eigenvalues --- 0.02216 0.02233 0.02238 0.02247 0.02392 Eigenvalues --- 0.02437 0.02498 0.02535 0.02593 0.02621 Eigenvalues --- 0.02858 0.03597 0.04396 0.05324 0.05496 Eigenvalues --- 0.05723 0.05861 0.06435 0.06599 0.07508 Eigenvalues --- 0.08095 0.08578 0.09163 0.10034 0.12470 Eigenvalues --- 0.13027 0.14784 0.15847 0.15906 0.15990 Eigenvalues --- 0.15994 0.16002 0.16007 0.16016 0.16120 Eigenvalues --- 0.16584 0.17681 0.19825 0.20792 0.21223 Eigenvalues --- 0.22036 0.22473 0.22864 0.22954 0.23963 Eigenvalues --- 0.24180 0.24264 0.24400 0.24485 0.24990 Eigenvalues --- 0.25117 0.25852 0.26004 0.26858 0.28056 Eigenvalues --- 0.29336 0.30071 0.30719 0.31842 0.32403 Eigenvalues --- 0.33308 0.34060 0.34425 0.35011 0.35082 Eigenvalues --- 0.35265 0.35341 0.35414 0.35430 0.35476 Eigenvalues --- 0.35548 0.35614 0.35719 0.35824 0.35916 Eigenvalues --- 0.36001 0.36187 0.36910 0.40491 0.42249 Eigenvalues --- 0.42757 0.43919 0.44404 0.46042 0.46507 Eigenvalues --- 0.46940 0.47893 0.48338 0.49428 0.50317 Eigenvalues --- 0.51032 0.51551 0.52178 0.52625 0.53468 Eigenvalues --- 0.54684 0.56371 0.56931 0.59003 0.61154 Eigenvalues --- 0.64994 0.67675 1.35806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.28289372D-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: 0.83084 0.16916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 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2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A59 2.08867 0.00000 -0.00000 0.00000 0.00000 2.08867 A60 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 -0.00000 0.00000 0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 0.00000 -0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 -0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 -0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 -0.00000 0.00000 0.00000 2.09373 A72 2.09931 0.00000 0.00000 -0.00000 0.00000 2.09931 A73 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 0.00000 -0.00000 0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 -0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 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0.00000 0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 -0.00000 -0.00000 -2.52227 D56 0.48998 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 -0.00000 0.00000 -0.00000 -0.00000 1.18966 D58 -2.08127 0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 -0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 -0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 -0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 -0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 -0.00000 0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 -0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 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D91 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D92 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D93 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D97 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000008 0.000004 NO Predicted change in Energy=-1.192389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734451 5.275622 7.319860 2 9 0 -1.123720 7.877717 3.771939 3 9 0 3.834730 9.718652 3.963105 4 8 0 3.139299 5.677176 4.877666 5 1 0 3.376073 5.429667 3.957830 6 7 0 5.317180 7.407701 0.969221 7 7 0 4.494021 6.002650 2.518436 8 7 0 4.996592 7.113346 3.109808 9 7 0 2.017300 7.547423 8.471933 10 7 0 -0.449344 9.374765 15.437116 11 6 0 4.706608 6.229374 1.236538 12 6 0 5.477584 7.936989 2.169239 13 6 0 4.934303 7.259674 4.554741 14 6 0 3.530825 6.986914 5.059494 15 6 0 2.381029 8.044348 4.920948 16 6 0 1.044945 7.519968 4.567164 17 6 0 0.091335 8.347339 4.105509 18 6 0 0.283889 9.777806 4.192971 19 6 0 1.559313 10.217570 4.182302 20 6 0 2.589766 9.395653 4.384926 21 6 0 3.040279 7.614718 6.291614 22 6 0 2.291244 6.927550 7.363599 23 6 0 1.091202 5.481711 8.896191 24 6 0 1.333754 6.743513 9.357614 25 6 0 0.942745 7.293567 10.668698 26 6 0 0.245925 6.522756 11.606108 27 6 0 -0.114234 7.052574 12.832122 28 6 0 0.220539 8.374471 13.142558 29 6 0 0.916345 9.154793 12.215265 30 6 0 1.271373 8.614201 10.991365 31 6 0 -0.150198 8.927968 14.412048 32 1 0 4.411172 5.520660 0.476196 33 1 0 5.924878 8.892597 2.399243 34 1 0 0.837918 6.466491 4.696110 35 1 0 -0.579274 10.398108 4.428293 36 1 0 3.647472 8.419867 6.691297 37 1 0 0.582001 4.666743 9.388062 38 1 0 -0.021429 5.496672 11.382579 39 1 0 -0.653838 6.447341 13.551119 40 1 0 1.175633 10.179234 12.456138 41 1 0 1.810290 9.212267 10.267676 42 1 0 5.279379 8.256041 4.810994 43 1 0 5.595643 6.521803 5.015364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246692 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845901 4.923244 4.201616 0.000000 5 H 3.744583 5.125977 4.313443 0.981540 0.000000 6 N 7.596863 7.039980 4.062203 4.797273 4.075819 7 N 5.585470 6.053606 4.041089 2.739922 1.910490 8 N 5.634122 6.203297 2.977526 2.938953 2.485960 9 N 2.562880 5.662601 5.324173 4.204219 5.168006 10 N 9.352100 11.780165 12.252529 11.749575 12.726807 11 C 6.837410 6.567954 4.513248 4.002399 3.132936 12 C 6.900928 6.793332 3.015170 4.232010 3.728547 13 C 4.671338 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720038 3.692052 2.415368 2.486031 2.958762 16 C 3.617989 2.337407 3.603053 2.806887 3.189797 17 C 4.739971 1.344683 3.989208 4.125055 4.395922 18 C 5.670204 2.401868 3.558765 5.043544 5.340712 19 C 5.856431 3.583570 2.339762 4.857474 5.125916 20 C 5.130307 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046268 4.662184 2.909037 3.875535 23 C 1.714952 6.074923 7.057900 4.514582 5.441576 24 C 2.543167 6.206880 6.648839 4.946413 5.920720 25 C 3.989188 7.223351 7.694777 6.401064 7.377734 26 C 4.705632 8.067593 9.028220 7.372825 8.335995 27 C 6.079492 9.153516 10.067857 8.703480 9.673114 28 C 6.767466 9.479572 9.956483 9.170768 10.148324 29 C 6.299385 8.779666 8.771149 8.418771 9.386802 30 C 4.984024 7.641923 7.562211 7.035096 8.002601 31 C 8.196991 10.736046 11.210943 10.596833 11.574254 32 H 7.352592 6.859494 5.487618 4.584222 3.633384 33 H 7.406393 7.252380 2.738020 4.923512 4.573564 34 H 3.017615 2.587213 4.482714 2.439741 2.839418 35 H 6.320945 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027365 3.327139 4.060394 37 H 2.444654 6.690342 8.095195 5.282463 6.154373 38 H 4.431441 8.050234 9.367159 7.234409 8.165440 39 H 6.775356 9.894399 11.080557 9.497886 10.455001 40 H 7.123134 9.273582 8.911483 9.030933 9.981060 41 H 4.918591 7.251485 6.640963 6.581439 7.521561 42 H 5.267241 6.497880 2.223771 3.351856 3.512670 43 H 4.666098 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237286 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602473 13 C 3.608941 2.433207 1.453658 4.892454 12.324096 14 C 4.483130 2.890242 2.442484 3.774874 11.368316 15 C 4.964116 3.795436 3.314840 3.603988 10.971363 16 C 5.586572 4.289016 4.231399 4.024109 11.127849 17 C 6.166739 5.234502 5.155163 4.838891 11.390928 18 C 6.429928 5.897548 5.521065 5.127264 11.275232 19 C 5.686898 5.398750 4.754086 5.073497 11.463675 20 C 4.801852 4.315372 3.553542 4.521869 11.462439 21 C 5.792668 4.353045 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983585 8.579217 2.458635 5.385824 26 C 11.817111 10.045029 9.752165 3.743095 4.826384 27 C 13.052003 11.345064 10.983971 4.878479 3.505833 28 C 13.232555 11.694449 11.182897 5.072188 2.591202 29 C 12.202179 10.805751 10.184560 4.219985 3.506254 30 C 10.875089 9.433779 8.845832 2.835835 4.827424 31 C 14.591539 13.099018 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345490 14.520651 34 H 5.902488 4.280713 4.497704 4.100755 11.201977 35 H 7.461627 6.978963 6.604418 5.587453 11.057047 36 H 6.046036 4.896157 4.044031 2.566960 9.704900 37 H 10.040500 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960841 9.809837 4.102908 5.626899 39 H 13.959925 12.182706 11.890833 5.843226 3.488354 40 H 12.521304 11.278895 10.552406 4.848579 3.489119 41 H 10.100296 8.806518 8.111291 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123707 43 H 4.151341 2.778083 2.083250 5.079794 12.381202 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143921 2.696114 1.568245 0.000000 16 C 5.115318 5.056899 3.898078 2.589621 1.478262 17 C 5.832454 5.738397 4.983891 3.819809 2.449376 18 C 6.394710 5.870142 5.300775 4.368356 2.816526 19 C 5.872708 4.960475 4.503156 3.885030 2.437971 20 C 4.941528 3.921283 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064550 4.789326 4.902379 24 C 8.808652 8.382627 6.024779 4.833239 4.740565 25 C 10.211015 9.655027 7.301655 6.185092 5.972350 26 C 11.292110 10.882316 8.499748 7.339221 7.180896 27 C 12.584743 12.072601 9.697714 8.585134 8.354437 28 C 12.902696 12.175452 9.859663 8.844164 8.507147 29 C 11.977338 11.100026 8.855456 7.920875 7.522329 30 C 10.613430 9.796975 7.528740 6.552883 6.197259 31 C 14.299127 13.510749 11.216143 10.236595 9.862498 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195347 5.483971 4.174865 2.766702 2.218418 35 H 7.450248 6.917077 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217546 11.003632 8.618981 7.404103 7.349499 39 H 13.432454 13.013861 10.621772 9.482102 9.286587 40 H 12.407603 11.373422 9.224072 8.393341 7.924001 41 H 9.942221 8.981094 6.797772 5.919256 5.502478 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647669 22 C 3.118377 4.179779 4.712358 4.634717 3.879838 23 C 4.785093 5.671173 6.420939 6.698376 6.157609 24 C 4.861554 5.630317 6.081339 6.237291 5.773996 25 C 6.106589 6.701551 6.967106 7.141658 6.827681 26 C 7.153992 7.720880 8.096381 8.395804 8.117425 27 C 8.358929 8.824537 9.067542 9.361482 9.173699 28 C 8.657205 9.038013 9.059164 9.245297 9.129740 29 C 7.821933 8.191505 8.071266 8.128431 8.010777 30 C 6.520658 6.991331 6.967586 7.001216 6.781877 31 C 10.016615 10.325706 10.263536 10.451469 10.405253 32 H 5.662573 6.310548 6.998012 6.627917 5.797522 33 H 5.513414 6.102366 5.985133 4.898266 3.913947 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718501 37 H 5.621056 6.457005 7.293888 7.672467 7.171128 38 H 7.188934 7.816315 8.373278 8.753834 8.425411 39 H 9.205860 9.663583 9.977287 10.338636 10.160345 40 H 8.326145 8.617688 8.320834 8.282816 8.231539 41 H 5.995454 6.455634 6.289020 6.172956 5.936999 42 H 4.304845 5.236587 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911475 33 H 5.010433 6.458293 8.786860 8.609059 9.785828 34 H 2.952025 3.072495 4.321415 4.695978 6.030493 35 H 4.931571 5.375934 6.850078 6.427593 7.134239 36 H 1.084756 2.125643 4.475359 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207049 7.351561 43 H 3.058294 4.074051 6.035942 6.088348 7.362422 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247451 13.643399 12.776011 11.401627 33 H 11.073979 12.194323 12.174841 11.023086 9.775335 34 H 6.935538 8.212477 8.681245 7.985662 6.665641 35 H 8.198801 9.057218 8.981827 8.026184 7.048484 36 H 6.270958 7.330052 7.305114 6.205916 4.916726 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632121 9.740529 9.747864 8.641010 7.374915 43 H 8.488662 9.694644 9.918437 8.981483 7.667465 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071478 5.609850 6.085947 0.000000 35 H 10.100534 8.019546 6.977650 4.187812 0.000000 36 H 8.619191 6.900443 4.881780 3.961066 5.186522 37 H 6.628317 9.737200 9.759496 5.031798 7.667882 38 H 4.579089 11.772753 11.295628 6.810866 8.526275 39 H 2.673641 14.052284 13.176613 8.979804 9.941835 40 H 2.673776 13.254811 11.196066 8.609096 8.220334 41 H 4.593491 10.782653 8.885058 6.287060 6.419862 42 H 11.050432 5.198708 2.576512 4.789808 6.249698 43 H 11.273951 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634307 2.242991 0.000000 39 H 8.333624 4.693493 2.450771 0.000000 40 H 6.514503 6.336643 4.950947 4.298020 0.000000 41 H 4.098002 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476495 8.882479 10.717475 8.887499 43 H 3.194803 6.906398 8.552416 10.579257 9.395659 41 42 43 41 H 0.000000 42 H 6.536385 0.000000 43 H 7.011010 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402847052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000014 -0.000008 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1032 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1178 246. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 0.000000081 -0.000000530 2 9 0.000000661 0.000001915 -0.000000480 3 9 0.000001376 -0.000000100 0.000000656 4 8 -0.000000439 -0.000000003 -0.000000197 5 1 -0.000000389 0.000000077 -0.000000238 6 7 0.000000887 -0.000000147 0.000000469 7 7 0.000000105 -0.000000059 0.000000077 8 7 0.000000404 -0.000000430 0.000000363 9 7 -0.000000235 -0.000000267 0.000000029 10 7 -0.000000618 -0.000000617 -0.000000089 11 6 0.000000387 0.000000066 0.000000148 12 6 0.000000862 -0.000000376 0.000000613 13 6 0.000000242 -0.000000664 0.000000347 14 6 0.000000102 -0.000000146 0.000000127 15 6 0.000000496 0.000000217 0.000000131 16 6 0.000000308 0.000000905 -0.000000205 17 6 0.000000715 0.000001428 -0.000000206 18 6 0.000001320 0.000001245 0.000000090 19 6 0.000001398 0.000000749 0.000000397 20 6 0.000001133 0.000000363 0.000000517 21 6 0.000000139 -0.000000229 0.000000145 22 6 -0.000000386 -0.000000119 -0.000000132 23 6 -0.000001200 0.000000082 -0.000000585 24 6 -0.000000706 -0.000000143 -0.000000292 25 6 -0.000000731 -0.000000241 -0.000000258 26 6 -0.000001158 -0.000000133 -0.000000529 27 6 -0.000001149 -0.000000319 -0.000000482 28 6 -0.000000662 -0.000000440 -0.000000202 29 6 -0.000000214 -0.000000480 0.000000037 30 6 -0.000000274 -0.000000437 0.000000031 31 6 -0.000000735 -0.000000459 0.000000010 32 1 0.000000224 0.000000327 -0.000000036 33 1 0.000001248 -0.000000617 0.000000856 34 1 -0.000000087 0.000000937 -0.000000429 35 1 0.000001541 0.000001558 0.000000089 36 1 0.000000373 -0.000000550 0.000000391 37 1 -0.000001563 0.000000164 -0.000000824 38 1 -0.000001522 0.000000012 -0.000000735 39 1 -0.000001488 -0.000000165 -0.000000640 40 1 0.000000116 -0.000000656 0.000000340 41 1 0.000000068 -0.000000494 0.000000246 42 1 0.000000607 -0.000000836 0.000000633 43 1 -0.000000129 -0.000001000 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000650 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 0.000000050 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 50 DE= 5.91D-12 DEPred=-1.19D-12 R=-4.96D+00 Trust test=-4.96D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00055 0.00188 0.00271 0.00334 0.00955 Eigenvalues --- 0.01203 0.01505 0.01521 0.01555 0.01816 Eigenvalues --- 0.01853 0.01924 0.01945 0.02044 0.02100 Eigenvalues --- 0.02121 0.02168 0.02170 0.02187 0.02215 Eigenvalues --- 0.02216 0.02233 0.02241 0.02248 0.02380 Eigenvalues --- 0.02442 0.02506 0.02537 0.02593 0.02629 Eigenvalues --- 0.02848 0.03598 0.04373 0.05321 0.05508 Eigenvalues --- 0.05726 0.05855 0.06452 0.06603 0.07508 Eigenvalues --- 0.08056 0.08564 0.09138 0.10052 0.12501 Eigenvalues --- 0.12999 0.14671 0.15832 0.15897 0.15974 Eigenvalues --- 0.15991 0.16001 0.16007 0.16016 0.16117 Eigenvalues --- 0.16576 0.17697 0.19805 0.20660 0.21229 Eigenvalues --- 0.22032 0.22345 0.22854 0.22944 0.23962 Eigenvalues --- 0.24194 0.24255 0.24389 0.24460 0.24991 Eigenvalues --- 0.25120 0.25829 0.25994 0.26842 0.28029 Eigenvalues --- 0.29322 0.30037 0.30654 0.31855 0.32359 Eigenvalues --- 0.33292 0.34058 0.34420 0.35009 0.35080 Eigenvalues --- 0.35252 0.35343 0.35414 0.35437 0.35476 Eigenvalues --- 0.35547 0.35608 0.35697 0.35821 0.35911 Eigenvalues --- 0.35999 0.36187 0.36919 0.40500 0.42246 Eigenvalues --- 0.42757 0.43657 0.44339 0.46040 0.46485 Eigenvalues --- 0.46943 0.47941 0.48344 0.49409 0.50278 Eigenvalues --- 0.51045 0.51446 0.52156 0.52529 0.53426 Eigenvalues --- 0.54579 0.56366 0.56888 0.59003 0.61136 Eigenvalues --- 0.64997 0.67653 1.33513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.32404485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09279 0.90721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 0.00000 2.64304 R39 2.61407 0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 -0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 -0.00000 0.00000 2.70924 R45 2.61590 0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 0.00000 1.90789 A6 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 -0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 -0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 -0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 -0.00000 -0.00000 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0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 -0.00000 0.00000 -0.00000 2.07435 A61 2.10873 0.00000 0.00000 -0.00000 0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 0.00000 -0.00000 2.10159 A63 2.07287 -0.00000 -0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 -0.00000 0.00000 2.09874 A66 2.09417 -0.00000 -0.00000 0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 -0.00000 0.00000 2.09390 A69 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 0.00000 0.00000 2.09373 A72 2.09931 0.00000 -0.00000 0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 -0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 -0.00000 0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 0.00000 0.00916 D2 3.12509 -0.00000 -0.00000 0.00000 -0.00000 3.12509 D3 -0.00778 0.00000 -0.00000 0.00000 -0.00000 -0.00778 D4 3.14014 0.00000 -0.00000 -0.00000 -0.00000 3.14014 D5 -0.81327 -0.00000 0.00000 0.00000 0.00000 -0.81327 D6 1.73323 -0.00000 0.00000 0.00000 0.00000 1.73323 D7 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 D8 -0.00819 0.00000 -0.00000 0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 -0.00000 0.00000 3.13400 D10 0.00767 0.00000 0.00000 -0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 -0.00000 0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D13 3.12646 0.00000 -0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 -0.00000 0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 -0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 0.00000 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0.00000 0.00000 -0.92322 D37 2.86044 -0.00000 -0.00000 0.00000 0.00000 2.86044 D38 1.55187 -0.00000 -0.00000 0.00000 0.00000 1.55187 D39 -0.03801 -0.00000 -0.00000 0.00000 -0.00000 -0.03801 D40 -2.56365 -0.00000 -0.00000 0.00000 -0.00000 -2.56365 D41 2.45020 -0.00000 -0.00000 0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 -0.00000 0.00000 -0.00000 -0.07544 D43 0.10062 0.00000 0.00000 -0.00000 0.00000 0.10062 D44 2.67405 -0.00000 -0.00000 0.00000 0.00000 2.67405 D45 -2.36192 0.00000 0.00000 -0.00000 0.00000 -2.36192 D46 0.21152 0.00000 0.00000 -0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30403 0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 -0.00000 0.00000 0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32271 D52 -0.80443 -0.00000 -0.00000 0.00000 0.00000 -0.80443 D53 0.02924 0.00000 0.00000 -0.00000 -0.00000 0.02924 D54 3.04149 -0.00000 -0.00000 0.00000 -0.00000 3.04149 D55 -2.52227 0.00000 0.00000 -0.00000 -0.00000 -2.52227 D56 0.48998 -0.00000 -0.00000 0.00000 -0.00000 0.48998 D57 1.18966 -0.00000 0.00000 -0.00000 -0.00000 1.18966 D58 -2.08127 -0.00000 -0.00000 0.00000 -0.00000 -2.08127 D59 -0.21534 0.00000 -0.00000 0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 -0.00000 0.00000 -0.00000 -2.56699 D61 2.31324 0.00000 -0.00000 0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 -0.00000 0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 -0.00000 0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 -0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 -0.00000 0.00000 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D91 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D92 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D93 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D94 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 0.00000 -0.00000 0.00000 -0.00000 0.00018 D96 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.146753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734443 5.275625 7.319857 2 9 0 -1.123718 7.877719 3.771931 3 9 0 3.834731 9.718652 3.963107 4 8 0 3.139297 5.677176 4.877666 5 1 0 3.376073 5.429667 3.957831 6 7 0 5.317182 7.407700 0.969223 7 7 0 4.494023 6.002649 2.518438 8 7 0 4.996593 7.113345 3.109811 9 7 0 2.017298 7.547423 8.471933 10 7 0 -0.449337 9.374763 15.437120 11 6 0 4.706611 6.229372 1.236540 12 6 0 5.477585 7.936988 2.169242 13 6 0 4.934303 7.259673 4.554743 14 6 0 3.530824 6.986914 5.059494 15 6 0 2.381028 8.044349 4.920947 16 6 0 1.044945 7.519970 4.567160 17 6 0 0.091336 8.347341 4.105503 18 6 0 0.283890 9.777807 4.192966 19 6 0 1.559315 10.217571 4.182300 20 6 0 2.589767 9.395654 4.384926 21 6 0 3.040276 7.614718 6.291614 22 6 0 2.291240 6.927551 7.363598 23 6 0 1.091196 5.481713 8.896189 24 6 0 1.333751 6.743513 9.357613 25 6 0 0.942744 7.293567 10.668699 26 6 0 0.245933 6.522753 11.606112 27 6 0 -0.114225 7.052570 12.832127 28 6 0 0.220542 8.374469 13.142560 29 6 0 0.916340 9.154794 12.215263 30 6 0 1.271366 8.614203 10.991362 31 6 0 -0.150193 8.927966 14.412051 32 1 0 4.411176 5.520658 0.476198 33 1 0 5.924879 8.892596 2.399246 34 1 0 0.837917 6.466493 4.696106 35 1 0 -0.579273 10.398111 4.428286 36 1 0 3.647469 8.419867 6.691297 37 1 0 0.581993 4.666745 9.388059 38 1 0 -0.021416 5.496667 11.382586 39 1 0 -0.653823 6.447335 13.551127 40 1 0 1.175624 10.179237 12.456134 41 1 0 1.810277 9.212271 10.267671 42 1 0 5.279379 8.256040 4.810996 43 1 0 5.595641 6.521801 5.015367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246691 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125977 4.313443 0.981540 0.000000 6 N 7.596862 7.039978 4.062204 4.797272 4.075819 7 N 5.585470 6.053606 4.041091 2.739922 1.910491 8 N 5.634122 6.203296 2.977526 2.938952 2.485960 9 N 2.562880 5.662605 5.324173 4.204219 5.168005 10 N 9.352100 11.780176 12.252529 11.749574 12.726807 11 C 6.837410 6.567952 4.513249 4.002399 3.132936 12 C 6.900928 6.793330 3.015170 4.232009 3.728547 13 C 4.671339 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720037 3.692052 2.415368 2.486031 2.958762 16 C 3.617988 2.337407 3.603053 2.806886 3.189797 17 C 4.739970 1.344683 3.989208 4.125055 4.395922 18 C 5.670203 2.401868 3.558765 5.043544 5.340712 19 C 5.856430 3.583570 2.339762 4.857475 5.125917 20 C 5.130306 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237227 2.400651 3.214616 22 C 1.743788 5.046269 4.662184 2.909037 3.875535 23 C 1.714952 6.074925 7.057899 4.514582 5.441577 24 C 2.543167 6.206885 6.648838 4.946412 5.920720 25 C 3.989188 7.223358 7.694777 6.401064 7.377734 26 C 4.705632 8.067606 9.028221 7.372824 8.335995 27 C 6.079492 9.153530 10.067858 8.703480 9.673114 28 C 6.767466 9.479582 9.956483 9.170768 10.148324 29 C 6.299385 8.779671 8.771147 8.418770 9.386802 30 C 4.984024 7.641926 7.562210 7.035096 8.002601 31 C 8.196991 10.736057 11.210943 10.596833 11.574254 32 H 7.352592 6.859493 5.487620 4.584222 3.633384 33 H 7.406393 7.252376 2.738018 4.923511 4.573563 34 H 3.017614 2.587213 4.482714 2.439740 2.839418 35 H 6.320943 2.660751 4.490154 6.026352 6.368007 36 H 3.733768 5.619685 3.027364 3.327139 4.060394 37 H 2.444654 6.690343 8.095194 5.282463 6.154373 38 H 4.431441 8.050252 9.367161 7.234409 8.165440 39 H 6.775356 9.894417 11.080558 9.497886 10.455001 40 H 7.123134 9.273583 8.911482 9.030933 9.981060 41 H 4.918591 7.251482 6.640961 6.581439 7.521561 42 H 5.267241 6.497880 2.223771 3.351856 3.512670 43 H 4.666099 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149551 0.000000 10 N 15.698474 14.237286 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602472 13 C 3.608941 2.433207 1.453658 4.892453 12.324094 14 C 4.483130 2.890242 2.442484 3.774873 11.368316 15 C 4.964116 3.795437 3.314840 3.603989 10.971365 16 C 5.586570 4.289017 4.231399 4.024112 11.127855 17 C 6.166737 5.234502 5.155162 4.838895 11.390937 18 C 6.429926 5.897549 5.521064 5.127268 11.275241 19 C 5.686897 5.398751 4.754086 5.073499 11.463681 20 C 4.801851 4.315374 3.553542 4.521870 11.462442 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983585 8.579217 2.458635 5.385824 26 C 11.817111 10.045029 9.752164 3.743095 4.826384 27 C 13.052003 11.345064 10.983970 4.878479 3.505833 28 C 13.232555 11.694449 11.182896 5.072188 2.591202 29 C 12.202179 10.805751 10.184559 4.219985 3.506254 30 C 10.875088 9.433779 8.845832 2.835835 4.827424 31 C 14.591539 13.099017 12.550812 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195922 33 H 2.149227 3.226973 2.128932 7.345489 14.520649 34 H 5.902487 4.280713 4.497704 4.100758 11.201983 35 H 7.461625 6.978963 6.604418 5.587457 11.057058 36 H 6.046036 4.896157 4.044031 2.566960 9.704898 37 H 10.040500 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960840 9.809836 4.102908 5.626899 39 H 13.959925 12.182705 11.890831 5.843226 3.488354 40 H 12.521304 11.278895 10.552406 4.848579 3.489119 41 H 10.100296 8.806519 8.111292 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123705 43 H 4.151341 2.778082 2.083249 5.079792 12.381198 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568246 0.000000 16 C 5.115318 5.056898 3.898078 2.589621 1.478262 17 C 5.832453 5.738395 4.983891 3.819809 2.449376 18 C 6.394710 5.870140 5.300775 4.368356 2.816526 19 C 5.872708 4.960474 4.503156 3.885030 2.437972 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064550 4.789326 4.902379 24 C 8.808652 8.382626 6.024778 4.833239 4.740566 25 C 10.211015 9.655027 7.301653 6.185092 5.972351 26 C 11.292110 10.882314 8.499745 7.339221 7.180899 27 C 12.584743 12.072599 9.697712 8.585133 8.354441 28 C 12.902696 12.175451 9.859661 8.844163 8.507150 29 C 11.977338 11.100025 8.855455 7.920875 7.522330 30 C 10.613430 9.796975 7.528740 6.552883 6.197259 31 C 14.299127 13.510748 11.216141 10.236595 9.862500 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195346 5.483969 4.174865 2.766702 2.218418 35 H 7.450248 6.917075 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728461 5.882161 38 H 11.217547 11.003631 8.618978 7.404103 7.349503 39 H 13.432454 13.013860 10.621769 9.482101 9.286592 40 H 12.407603 11.373421 9.224072 8.393341 7.924001 41 H 9.942221 8.981094 6.797773 5.919256 5.502477 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647669 22 C 3.118378 4.179780 4.712359 4.634718 3.879838 23 C 4.785094 5.671174 6.420941 6.698376 6.157609 24 C 4.861557 5.630321 6.081342 6.237293 5.773997 25 C 6.106593 6.701557 6.967112 7.141661 6.827683 26 C 7.153999 7.720890 8.096391 8.395811 8.117429 27 C 8.358936 8.824548 9.067553 9.361489 9.173703 28 C 8.657210 9.038021 9.059172 9.245301 9.129743 29 C 7.821935 8.191509 8.071269 8.128433 8.010778 30 C 6.520659 6.991333 6.967587 7.001217 6.781877 31 C 10.016620 10.325714 10.263545 10.451474 10.405256 32 H 5.662573 6.310548 6.998012 6.627917 5.797523 33 H 5.513412 6.102363 5.985130 4.898263 3.913945 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718500 37 H 5.621057 6.457005 7.293888 7.672467 7.171128 38 H 7.188944 7.816328 8.373291 8.753843 8.425416 39 H 9.205869 9.663596 9.977301 10.338645 10.160350 40 H 8.326145 8.617689 8.320834 8.282815 8.231538 41 H 5.995451 6.455631 6.289016 6.172953 5.936996 42 H 4.304845 5.236587 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050969 9.478684 10.911475 33 H 5.010432 6.458292 8.786859 8.609058 9.785827 34 H 2.952025 3.072496 4.321416 4.695981 6.030497 35 H 4.931571 5.375936 6.850079 6.427597 7.134246 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207048 7.351560 43 H 3.058294 4.074051 6.035942 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643400 12.776011 11.401627 33 H 11.073977 12.194322 12.174839 11.023085 9.775334 34 H 6.935545 8.212484 8.681250 7.985664 6.665642 35 H 8.198813 9.057232 8.981837 8.026189 7.048486 36 H 6.270957 7.330050 7.305113 6.205915 4.916726 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632118 9.740526 9.747862 8.641009 7.374915 43 H 8.488657 9.694639 9.918434 8.981482 7.667465 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461621 4.166459 0.000000 34 H 10.071484 5.609849 6.085945 0.000000 35 H 10.100544 8.019546 6.977647 4.187812 0.000000 36 H 8.619190 6.900443 4.881780 3.961066 5.186522 37 H 6.628317 9.737200 9.759495 5.031799 7.667883 38 H 4.579089 11.772754 11.295626 6.810875 8.526291 39 H 2.673641 14.052285 13.176611 8.979813 9.941852 40 H 2.673776 13.254811 11.196065 8.609097 8.220335 41 H 4.593491 10.782653 8.885057 6.287059 6.419858 42 H 11.050429 5.198708 2.576512 4.789808 6.249699 43 H 11.273948 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634306 2.242992 0.000000 39 H 8.333622 4.693494 2.450771 0.000000 40 H 6.514503 6.336643 4.950947 4.298020 0.000000 41 H 4.098002 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476495 8.882475 10.717471 8.887499 43 H 3.194804 6.906398 8.552410 10.579251 9.395659 41 42 43 41 H 0.000000 42 H 6.536386 0.000000 43 H 7.011012 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4401781158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000010 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1212 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2092 368. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000971 0.000000089 -0.000000506 2 9 0.000000619 0.000001915 -0.000000464 3 9 0.000001289 -0.000000119 0.000000668 4 8 -0.000000433 -0.000000002 -0.000000205 5 1 -0.000000395 0.000000084 -0.000000227 6 7 0.000000874 -0.000000123 0.000000498 7 7 0.000000061 -0.000000083 0.000000070 8 7 0.000000440 -0.000000407 0.000000348 9 7 -0.000000281 -0.000000231 -0.000000042 10 7 -0.000000678 -0.000000579 -0.000000048 11 6 0.000000364 0.000000086 0.000000140 12 6 0.000000908 -0.000000399 0.000000591 13 6 0.000000249 -0.000000660 0.000000379 14 6 0.000000065 -0.000000167 0.000000104 15 6 0.000000508 0.000000285 0.000000096 16 6 0.000000340 0.000000900 -0.000000204 17 6 0.000000732 0.000001356 -0.000000182 18 6 0.000001303 0.000001266 0.000000108 19 6 0.000001517 0.000000765 0.000000407 20 6 0.000001160 0.000000342 0.000000448 21 6 0.000000112 -0.000000233 0.000000154 22 6 -0.000000356 -0.000000141 -0.000000113 23 6 -0.000001160 0.000000041 -0.000000582 24 6 -0.000000730 -0.000000144 -0.000000293 25 6 -0.000000713 -0.000000235 -0.000000252 26 6 -0.000001209 -0.000000135 -0.000000506 27 6 -0.000001179 -0.000000178 -0.000000465 28 6 -0.000000700 -0.000000407 -0.000000133 29 6 -0.000000237 -0.000000554 0.000000140 30 6 -0.000000220 -0.000000422 0.000000074 31 6 -0.000000636 -0.000000567 -0.000000213 32 1 0.000000204 0.000000337 -0.000000036 33 1 0.000001252 -0.000000637 0.000000857 34 1 -0.000000091 0.000000950 -0.000000428 35 1 0.000001512 0.000001574 0.000000112 36 1 0.000000374 -0.000000549 0.000000397 37 1 -0.000001560 0.000000154 -0.000000813 38 1 -0.000001560 0.000000011 -0.000000761 39 1 -0.000001531 -0.000000149 -0.000000685 40 1 0.000000150 -0.000000680 0.000000337 41 1 0.000000120 -0.000000509 0.000000256 42 1 0.000000606 -0.000000837 0.000000630 43 1 -0.000000121 -0.000001005 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000022 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 51 DE= -3.37D-11 DEPred=-8.15D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00171 0.00290 0.00369 0.00992 Eigenvalues --- 0.01213 0.01511 0.01536 0.01555 0.01815 Eigenvalues --- 0.01853 0.01918 0.01960 0.02046 0.02108 Eigenvalues --- 0.02122 0.02170 0.02180 0.02194 0.02214 Eigenvalues --- 0.02216 0.02234 0.02243 0.02247 0.02399 Eigenvalues --- 0.02444 0.02503 0.02535 0.02596 0.02624 Eigenvalues --- 0.02865 0.03596 0.04365 0.05329 0.05508 Eigenvalues --- 0.05726 0.05864 0.06472 0.06602 0.07517 Eigenvalues --- 0.08103 0.08569 0.09171 0.10046 0.12488 Eigenvalues --- 0.13038 0.14801 0.15851 0.15908 0.15993 Eigenvalues --- 0.15995 0.16003 0.16008 0.16017 0.16115 Eigenvalues --- 0.16589 0.17678 0.19840 0.20858 0.21230 Eigenvalues --- 0.22036 0.22502 0.22873 0.22959 0.23966 Eigenvalues --- 0.24181 0.24280 0.24400 0.24501 0.24990 Eigenvalues --- 0.25119 0.25857 0.26024 0.26894 0.28029 Eigenvalues --- 0.29320 0.30073 0.30714 0.31848 0.32403 Eigenvalues --- 0.33319 0.34072 0.34425 0.35011 0.35082 Eigenvalues --- 0.35268 0.35342 0.35414 0.35434 0.35476 Eigenvalues --- 0.35557 0.35612 0.35725 0.35826 0.35919 Eigenvalues --- 0.36002 0.36190 0.36920 0.40492 0.42253 Eigenvalues --- 0.42757 0.43928 0.44401 0.46046 0.46495 Eigenvalues --- 0.46943 0.47897 0.48340 0.49406 0.50317 Eigenvalues --- 0.51025 0.51564 0.52198 0.52658 0.53496 Eigenvalues --- 0.54645 0.56375 0.56990 0.59035 0.61175 Eigenvalues --- 0.64996 0.67687 1.35892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.35354706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69577 0.30423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 -0.00000 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1.79679 0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 -0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 -0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A18 1.96159 0.00000 -0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 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2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 -0.00000 -0.00000 0.00000 0.00000 2.09874 A66 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 -0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A71 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A73 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 A77 3.14183 -0.00000 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0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 -0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 -0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 -0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 -0.00000 -0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 -0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09039 0.00000 0.00000 -0.00000 -0.00000 -0.09039 D76 3.02405 0.00000 0.00000 -0.00000 -0.00000 3.02404 D77 1.24877 -0.00000 0.00000 -0.00000 -0.00000 1.24877 D78 -1.91998 0.00000 0.00000 -0.00000 -0.00000 -1.91999 D79 -2.68708 -0.00000 0.00000 -0.00000 -0.00000 -2.68709 D80 0.42735 0.00000 0.00000 -0.00000 -0.00000 0.42735 D81 0.00528 0.00000 -0.00000 0.00000 0.00000 0.00528 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D86 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D87 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D88 3.13943 -0.00000 -0.00000 -0.00000 -0.00000 3.13943 D89 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D90 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D93 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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=-1.067819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734439 5.275626 7.319856 2 9 0 -1.123719 7.877715 3.771928 3 9 0 3.834728 9.718653 3.963104 4 8 0 3.139297 5.677177 4.877666 5 1 0 3.376074 5.429667 3.957831 6 7 0 5.317186 7.407699 0.969225 7 7 0 4.494026 6.002649 2.518439 8 7 0 4.996594 7.113346 3.109812 9 7 0 2.017296 7.547424 8.471933 10 7 0 -0.449330 9.374761 15.437123 11 6 0 4.706616 6.229371 1.236542 12 6 0 5.477587 7.936988 2.169243 13 6 0 4.934302 7.259675 4.554744 14 6 0 3.530823 6.986915 5.059494 15 6 0 2.381027 8.044349 4.920945 16 6 0 1.044944 7.519968 4.567158 17 6 0 0.091334 8.347339 4.105501 18 6 0 0.283887 9.777805 4.192964 19 6 0 1.559311 10.217569 4.182298 20 6 0 2.589764 9.395653 4.384924 21 6 0 3.040274 7.614720 6.291613 22 6 0 2.291237 6.927552 7.363598 23 6 0 1.091192 5.481714 8.896188 24 6 0 1.333749 6.743514 9.357613 25 6 0 0.942744 7.293568 10.668699 26 6 0 0.245929 6.522755 11.606110 27 6 0 -0.114227 7.052572 12.832126 28 6 0 0.220545 8.374469 13.142561 29 6 0 0.916347 9.154792 12.215267 30 6 0 1.271371 8.614202 10.991365 31 6 0 -0.150188 8.927964 14.412053 32 1 0 4.411182 5.520656 0.476201 33 1 0 5.924880 8.892598 2.399247 34 1 0 0.837917 6.466491 4.696103 35 1 0 -0.579276 10.398107 4.428285 36 1 0 3.647466 8.419869 6.691297 37 1 0 0.581989 4.666747 9.388057 38 1 0 -0.021424 5.496670 11.382583 39 1 0 -0.653828 6.447338 13.551125 40 1 0 1.175634 10.179233 12.456139 41 1 0 1.810285 9.212268 10.267674 42 1 0 5.279377 8.256043 4.810997 43 1 0 5.595641 6.521805 5.015370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246687 0.000000 3 F 5.951427 5.292617 0.000000 4 O 2.845902 4.923245 4.201616 0.000000 5 H 3.744583 5.125977 4.313443 0.981540 0.000000 6 N 7.596863 7.039980 4.062203 4.797272 4.075819 7 N 5.585471 6.053608 4.041090 2.739922 1.910491 8 N 5.634123 6.203297 2.977526 2.938953 2.485960 9 N 2.562880 5.662607 5.324174 4.204219 5.168006 10 N 9.352100 11.780183 12.252532 11.749574 12.726807 11 C 6.837410 6.567955 4.513249 4.002399 3.132936 12 C 6.900929 6.793332 3.015170 4.232009 3.728547 13 C 4.671340 6.139576 2.757838 2.414668 2.476552 14 C 3.356299 4.910816 2.959192 1.379047 1.913800 15 C 3.720036 3.692053 2.415368 2.486031 2.958761 16 C 3.617986 2.337407 3.603053 2.806887 3.189797 17 C 4.739967 1.344683 3.989207 4.125056 4.395922 18 C 5.670199 2.401868 3.558765 5.043544 5.340713 19 C 5.856427 3.583570 2.339762 4.857474 5.125917 20 C 5.130305 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237229 2.400651 3.214616 22 C 1.743788 5.046269 4.662185 2.909037 3.875535 23 C 1.714952 6.074923 7.057900 4.514583 5.441577 24 C 2.543167 6.206886 6.648840 4.946413 5.920720 25 C 3.989188 7.223361 7.694778 6.401064 7.377734 26 C 4.705632 8.067606 9.028222 7.372825 8.335996 27 C 6.079492 9.153531 10.067860 8.703480 9.673114 28 C 6.767466 9.479588 9.956485 9.170768 10.148324 29 C 6.299385 8.779679 8.771151 8.418770 9.386802 30 C 4.984024 7.641933 7.562213 7.035096 8.002601 31 C 8.196991 10.736063 11.210945 10.596833 11.574254 32 H 7.352592 6.859496 5.487620 4.584222 3.633384 33 H 7.406394 7.252378 2.738019 4.923511 4.573564 34 H 3.017613 2.587213 4.482714 2.439740 2.839417 35 H 6.320939 2.660751 4.490154 6.026352 6.368008 36 H 3.733768 5.619684 3.027366 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282464 6.154373 38 H 4.431441 8.050248 9.367162 7.234409 8.165440 39 H 6.775356 9.894417 11.080559 9.497886 10.455001 40 H 7.123134 9.273594 8.911485 9.030932 9.981060 41 H 4.918591 7.251492 6.640964 6.581438 7.521561 42 H 5.267243 6.497880 2.223772 3.351856 3.512670 43 H 4.666101 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149551 0.000000 10 N 15.698475 14.237285 13.665090 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602471 13 C 3.608941 2.433207 1.453658 4.892452 12.324092 14 C 4.483130 2.890242 2.442484 3.774873 11.368316 15 C 4.964116 3.795437 3.314840 3.603990 10.971367 16 C 5.586571 4.289018 4.231399 4.024114 11.127859 17 C 6.166740 5.234504 5.155163 4.838897 11.390942 18 C 6.429930 5.897551 5.521066 5.127268 11.275245 19 C 5.686900 5.398753 4.754087 5.073499 11.463684 20 C 4.801853 4.315375 3.553543 4.521871 11.462444 21 C 5.792668 4.353046 3.768610 2.409316 9.945623 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247505 7.169138 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983585 8.579216 2.458635 5.385824 26 C 11.817111 10.045029 9.752164 3.743095 4.826384 27 C 13.052004 11.345064 10.983970 4.878479 3.505833 28 C 13.232555 11.694449 11.182895 5.072188 2.591202 29 C 12.202179 10.805751 10.184558 4.219985 3.506254 30 C 10.875089 9.433779 8.845831 2.835835 4.827424 31 C 14.591539 13.099017 12.550811 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195922 33 H 2.149227 3.226973 2.128932 7.345489 14.520649 34 H 5.902486 4.280713 4.497703 4.100761 11.201988 35 H 7.461629 6.978965 6.604420 5.587457 11.057062 36 H 6.046037 4.896157 4.044031 2.566959 9.704897 37 H 10.040501 8.017501 8.055492 3.346295 7.734352 38 H 11.857100 9.960841 9.809836 4.102908 5.626899 39 H 13.959926 12.182705 11.890831 5.843226 3.488354 40 H 12.521304 11.278895 10.552404 4.848579 3.489118 41 H 10.100296 8.806518 8.111291 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954368 12.123703 43 H 4.151341 2.778082 2.083249 5.079791 12.381194 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719888 4.143921 2.696114 1.568245 0.000000 16 C 5.115319 5.056899 3.898078 2.589621 1.478262 17 C 5.832456 5.738397 4.983891 3.819809 2.449376 18 C 6.394712 5.870142 5.300776 4.368356 2.816526 19 C 5.872711 4.960476 4.503156 3.885030 2.437971 20 C 4.941530 3.921284 3.176177 2.672575 1.468644 21 C 5.499967 4.799822 2.594247 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617058 2.687349 23 C 8.502968 8.397656 6.064551 4.789327 4.902379 24 C 8.808653 8.382627 6.024778 4.833239 4.740567 25 C 10.211015 9.655027 7.301653 6.185092 5.972353 26 C 11.292110 10.882315 8.499745 7.339221 7.180900 27 C 12.584744 12.072600 9.697711 8.585133 8.354442 28 C 12.902697 12.175451 9.859659 8.844163 8.507152 29 C 11.977338 11.100025 8.855453 7.920875 7.522333 30 C 10.613430 9.796974 7.528738 6.552883 6.197262 31 C 14.299128 13.510747 11.216139 10.236595 9.862502 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195346 5.483969 4.174865 2.766702 2.218418 35 H 7.450251 6.917078 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268309 9.315183 7.001916 5.728461 5.882161 38 H 11.217547 11.003632 8.618979 7.404103 7.349503 39 H 13.432455 13.013860 10.621769 9.482102 9.286592 40 H 12.407603 11.373421 9.224069 8.393341 7.924005 41 H 9.942221 8.981093 6.797770 5.919256 5.502480 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638952 3.743269 4.084229 3.662961 2.647669 22 C 3.118378 4.179780 4.712357 4.634716 3.879838 23 C 4.785094 5.671173 6.420938 6.698374 6.157608 24 C 4.861558 5.630322 6.081342 6.237292 5.773998 25 C 6.106595 6.701559 6.967113 7.141662 6.827684 26 C 7.154000 7.720890 8.096390 8.395810 8.117429 27 C 8.358938 8.824549 9.067553 9.361489 9.173703 28 C 8.657214 9.038025 9.059175 9.245303 9.129745 29 C 7.821941 8.191515 8.071275 8.128437 8.010781 30 C 6.520664 6.991339 6.967593 7.001221 6.781880 31 C 10.016624 10.325719 10.263548 10.451477 10.405258 32 H 5.662574 6.310550 6.998015 6.627920 5.797524 33 H 5.513413 6.102365 5.985132 4.898266 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397462 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293886 7.672465 7.171127 38 H 7.188943 7.816325 8.373287 8.753840 8.425414 39 H 9.205870 9.663596 9.977299 10.338644 10.160350 40 H 8.326152 8.617697 8.320842 8.282821 8.231542 41 H 5.995458 6.455639 6.289024 6.172959 5.937000 42 H 4.304845 5.236587 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050969 9.478684 10.911476 33 H 5.010433 6.458292 8.786860 8.609059 9.785827 34 H 2.952026 3.072498 4.321417 4.695983 6.030501 35 H 4.931570 5.375933 6.850076 6.427596 7.134247 36 H 1.084756 2.125643 4.475359 3.908029 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475074 6.207047 7.351559 43 H 3.058294 4.074051 6.035942 6.088345 7.362418 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247453 13.643401 12.776012 11.401628 33 H 11.073977 12.194322 12.174839 11.023084 9.775333 34 H 6.935547 8.212487 8.681255 7.985670 6.665648 35 H 8.198811 9.057231 8.981839 8.026195 7.048491 36 H 6.270956 7.330050 7.305112 6.205914 4.916724 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632118 9.740525 9.747860 8.641007 7.374913 43 H 8.488656 9.694637 9.918431 8.981477 7.667461 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461620 4.166459 0.000000 34 H 10.071489 5.609849 6.085945 0.000000 35 H 10.100548 8.019550 6.977650 4.187812 0.000000 36 H 8.619189 6.900444 4.881780 3.961067 5.186521 37 H 6.628317 9.737201 9.759496 5.031800 7.667879 38 H 4.579089 11.772755 11.295626 6.810876 8.526285 39 H 2.673641 14.052285 13.176611 8.979815 9.941849 40 H 2.673776 13.254812 11.196064 8.609104 8.220344 41 H 4.593491 10.782654 8.885056 6.287066 6.419866 42 H 11.050427 5.198708 2.576512 4.789808 6.249698 43 H 11.273944 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634306 2.242992 0.000000 39 H 8.333622 4.693494 2.450771 0.000000 40 H 6.514501 6.336643 4.950947 4.298020 0.000000 41 H 4.098000 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476496 8.882476 10.717471 8.887495 43 H 3.194803 6.906399 8.552411 10.579250 9.395653 41 42 43 41 H 0.000000 42 H 6.536383 0.000000 43 H 7.011007 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202519 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4400894063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2134 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2019 745. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000969 0.000000104 -0.000000507 2 9 0.000000610 0.000001911 -0.000000468 3 9 0.000001367 -0.000000074 0.000000688 4 8 -0.000000435 0.000000017 -0.000000213 5 1 -0.000000388 0.000000082 -0.000000220 6 7 0.000000860 -0.000000110 0.000000462 7 7 0.000000069 -0.000000097 0.000000069 8 7 0.000000434 -0.000000409 0.000000374 9 7 -0.000000277 -0.000000225 -0.000000057 10 7 -0.000000690 -0.000000576 -0.000000045 11 6 0.000000360 0.000000098 0.000000146 12 6 0.000000920 -0.000000422 0.000000591 13 6 0.000000233 -0.000000650 0.000000401 14 6 0.000000057 -0.000000192 0.000000119 15 6 0.000000488 0.000000275 0.000000119 16 6 0.000000360 0.000000888 -0.000000185 17 6 0.000000780 0.000001419 -0.000000189 18 6 0.000001305 0.000001226 0.000000150 19 6 0.000001461 0.000000828 0.000000407 20 6 0.000001082 0.000000254 0.000000380 21 6 0.000000109 -0.000000253 0.000000135 22 6 -0.000000318 -0.000000152 -0.000000107 23 6 -0.000001143 0.000000029 -0.000000577 24 6 -0.000000741 -0.000000144 -0.000000295 25 6 -0.000000717 -0.000000233 -0.000000255 26 6 -0.000001168 -0.000000155 -0.000000479 27 6 -0.000001131 -0.000000155 -0.000000438 28 6 -0.000000714 -0.000000401 -0.000000108 29 6 -0.000000295 -0.000000554 0.000000152 30 6 -0.000000262 -0.000000404 0.000000058 31 6 -0.000000608 -0.000000589 -0.000000271 32 1 0.000000199 0.000000348 -0.000000036 33 1 0.000001248 -0.000000636 0.000000856 34 1 -0.000000092 0.000000968 -0.000000422 35 1 0.000001533 0.000001569 0.000000082 36 1 0.000000364 -0.000000547 0.000000396 37 1 -0.000001566 0.000000149 -0.000000814 38 1 -0.000001532 -0.000000004 -0.000000749 39 1 -0.000001502 -0.000000161 -0.000000679 40 1 0.000000122 -0.000000673 0.000000317 41 1 0.000000097 -0.000000498 0.000000241 42 1 0.000000606 -0.000000843 0.000000628 43 1 -0.000000117 -0.000001010 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000037 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 52 DE= 2.14D-11 DEPred=-1.07D-12 R=-2.00D+01 Trust test=-2.00D+01 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00043 0.00199 0.00217 0.00353 0.00959 Eigenvalues --- 0.01215 0.01505 0.01529 0.01558 0.01814 Eigenvalues --- 0.01854 0.01918 0.01958 0.02043 0.02102 Eigenvalues --- 0.02121 0.02170 0.02176 0.02186 0.02214 Eigenvalues --- 0.02218 0.02233 0.02239 0.02249 0.02386 Eigenvalues --- 0.02443 0.02497 0.02534 0.02593 0.02622 Eigenvalues --- 0.02860 0.03618 0.04441 0.05330 0.05518 Eigenvalues --- 0.05731 0.05867 0.06482 0.06628 0.07513 Eigenvalues --- 0.08065 0.08583 0.09144 0.10107 0.12539 Eigenvalues --- 0.12989 0.14742 0.15836 0.15903 0.15971 Eigenvalues --- 0.15994 0.16002 0.16007 0.16016 0.16117 Eigenvalues --- 0.16605 0.17712 0.19826 0.20753 0.21238 Eigenvalues --- 0.22036 0.22440 0.22868 0.22939 0.23963 Eigenvalues --- 0.24206 0.24254 0.24401 0.24465 0.24990 Eigenvalues --- 0.25124 0.25850 0.26014 0.26879 0.28038 Eigenvalues --- 0.29352 0.30047 0.30666 0.31892 0.32379 Eigenvalues --- 0.33300 0.34080 0.34432 0.35010 0.35073 Eigenvalues --- 0.35264 0.35344 0.35414 0.35442 0.35476 Eigenvalues --- 0.35544 0.35610 0.35683 0.35825 0.35909 Eigenvalues --- 0.35999 0.36192 0.36915 0.40478 0.42261 Eigenvalues --- 0.42758 0.43714 0.44379 0.46045 0.46507 Eigenvalues --- 0.46944 0.47983 0.48358 0.49432 0.50265 Eigenvalues --- 0.51060 0.51490 0.52185 0.52578 0.53438 Eigenvalues --- 0.54557 0.56370 0.56906 0.59023 0.61150 Eigenvalues --- 0.65000 0.67653 1.34109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.85843100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36461 0.63539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 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0.00000 0.00000 0.00000 2.76796 D74 -0.23982 -0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09039 0.00000 0.00000 0.00002 0.00002 -0.09037 D76 3.02404 0.00000 0.00000 0.00002 0.00002 3.02406 D77 1.24877 0.00000 0.00000 0.00002 0.00002 1.24879 D78 -1.91999 0.00000 0.00000 0.00002 0.00002 -1.91997 D79 -2.68709 0.00000 0.00000 0.00002 0.00002 -2.68707 D80 0.42735 0.00000 0.00000 0.00002 0.00002 0.42736 D81 0.00528 -0.00000 -0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D84 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D85 3.14021 0.00000 0.00000 -0.00001 -0.00000 3.14020 D86 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D87 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D88 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D93 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14149 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.363095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734475 5.275612 7.319868 2 9 0 -1.123720 7.877730 3.771969 3 9 0 3.834736 9.718649 3.963106 4 8 0 3.139299 5.677173 4.877662 5 1 0 3.376068 5.429666 3.957824 6 7 0 5.317167 7.407704 0.969212 7 7 0 4.494007 6.002652 2.518426 8 7 0 4.996587 7.113343 3.109799 9 7 0 2.017308 7.547418 8.471934 10 7 0 -0.449380 9.374778 15.437096 11 6 0 4.706590 6.229379 1.236528 12 6 0 5.477579 7.936986 2.169231 13 6 0 4.934306 7.259667 4.554733 14 6 0 3.530830 6.986909 5.059492 15 6 0 2.381037 8.044348 4.920955 16 6 0 1.044949 7.519973 4.567178 17 6 0 0.091338 8.347348 4.105532 18 6 0 0.283898 9.777813 4.192996 19 6 0 1.559323 10.217573 4.182319 20 6 0 2.589774 9.395653 4.384935 21 6 0 3.040292 7.614711 6.291617 22 6 0 2.291258 6.927543 7.363603 23 6 0 1.091222 5.481702 8.896197 24 6 0 1.333765 6.743508 9.357616 25 6 0 0.942748 7.293566 10.668696 26 6 0 0.245933 6.522752 11.606108 27 6 0 -0.114236 7.052574 12.832118 28 6 0 0.220522 8.374476 13.142547 29 6 0 0.916324 9.154799 12.215252 30 6 0 1.271362 8.614204 10.991356 31 6 0 -0.150225 8.927977 14.412032 32 1 0 4.411146 5.520669 0.476185 33 1 0 5.924880 8.892591 2.399236 34 1 0 0.837919 6.466496 4.696125 35 1 0 -0.579262 10.398118 4.428325 36 1 0 3.647490 8.419857 6.691299 37 1 0 0.582024 4.666734 9.388069 38 1 0 -0.021411 5.496664 11.382585 39 1 0 -0.653837 6.447340 13.551117 40 1 0 1.175601 10.179244 12.456120 41 1 0 1.810275 9.212271 10.267666 42 1 0 5.279387 8.256032 4.810987 43 1 0 5.595647 6.521793 5.015350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951430 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744583 5.125978 4.313441 0.981540 0.000000 6 N 7.596863 7.039986 4.062200 4.797273 4.075819 7 N 5.585468 6.053606 4.041085 2.739921 1.910489 8 N 5.634120 6.203299 2.977523 2.938953 2.485960 9 N 2.562880 5.662582 5.324173 4.204220 5.168006 10 N 9.352100 11.780114 12.252524 11.749576 12.726808 11 C 6.837409 6.567956 4.513243 4.002398 3.132935 12 C 6.900928 6.793338 3.015169 4.232010 3.728548 13 C 4.671335 6.139577 2.757838 2.414668 2.476552 14 C 3.356297 4.910816 2.959193 1.379046 1.913800 15 C 3.720043 3.692053 2.415368 2.486032 2.958761 16 C 3.617997 2.337407 3.603053 2.806887 3.189798 17 C 4.739980 1.344683 3.989208 4.125056 4.395922 18 C 5.670213 2.401868 3.558765 5.043544 5.340712 19 C 5.856438 3.583570 2.339762 4.857475 5.125916 20 C 5.130312 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874095 3.237230 2.400651 3.214616 22 C 1.743788 5.046262 4.662186 2.909038 3.875536 23 C 1.714952 6.074918 7.057901 4.514582 5.441577 24 C 2.543167 6.206862 6.648839 4.946413 5.920720 25 C 3.989188 7.223322 7.694775 6.401065 7.377735 26 C 4.705632 8.067567 9.028219 7.372826 8.335996 27 C 6.079492 9.153482 10.067856 8.703482 9.673115 28 C 6.767466 9.479529 9.956480 9.170770 10.148325 29 C 6.299385 8.779619 8.771145 8.418772 9.386803 30 C 4.984024 7.641882 7.562208 7.035098 8.002602 31 C 8.196991 10.735998 11.210939 10.596835 11.574255 32 H 7.352592 6.859495 5.487613 4.584221 3.633384 33 H 7.406393 7.252386 2.738021 4.923513 4.573564 34 H 3.017622 2.587213 4.482714 2.439741 2.839420 35 H 6.320955 2.660751 4.490154 6.026352 6.368007 36 H 3.733765 5.619683 3.027368 3.327139 4.060394 37 H 2.444654 6.690339 8.095197 5.282463 6.154373 38 H 4.431441 8.050219 9.367160 7.234410 8.165440 39 H 6.775356 9.894369 11.080555 9.497887 10.455002 40 H 7.123134 9.273528 8.911478 9.030935 9.981061 41 H 4.918591 7.251442 6.640959 6.581441 7.521563 42 H 5.267237 6.497880 2.223772 3.351856 3.512670 43 H 4.666092 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149553 0.000000 10 N 15.698475 14.237287 13.665097 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200646 14.602477 13 C 3.608941 2.433207 1.453658 4.892458 12.324107 14 C 4.483131 2.890241 2.442484 3.774874 11.368318 15 C 4.964117 3.795433 3.314839 3.603982 10.971350 16 C 5.586574 4.289015 4.231400 4.024096 11.127823 17 C 6.166743 5.234500 5.155164 4.838875 11.390889 18 C 6.429930 5.897546 5.521065 5.127249 11.275191 19 C 5.686898 5.398747 4.754085 5.073487 11.463647 20 C 4.801851 4.315369 3.553541 4.521863 11.462424 21 C 5.792668 4.353044 3.768610 2.409317 9.945624 22 C 7.090481 5.402154 5.044618 1.299112 8.870251 23 C 9.187230 7.247503 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251775 1.377656 6.860268 25 C 10.640891 8.983586 8.579220 2.458635 5.385824 26 C 11.817111 10.045029 9.752168 3.743095 4.826384 27 C 13.052004 11.345065 10.983974 4.878479 3.505833 28 C 13.232556 11.694451 11.182901 5.072188 2.591202 29 C 12.202180 10.805753 10.184565 4.219985 3.506254 30 C 10.875089 9.433780 8.845837 2.835835 4.827424 31 C 14.591540 13.099019 12.550818 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195917 33 H 2.149227 3.226972 2.128932 7.345493 14.520658 34 H 5.902492 4.280713 4.497706 4.100742 11.201951 35 H 7.461629 6.978960 6.604418 5.587436 11.056995 36 H 6.046037 4.896156 4.044030 2.566964 9.704905 37 H 10.040501 8.017499 8.055491 3.346295 7.734352 38 H 11.857100 9.960840 9.809838 4.102908 5.626899 39 H 13.959926 12.182706 11.890835 5.843226 3.488354 40 H 12.521305 11.278897 10.552412 4.848579 3.489118 41 H 10.100297 8.806520 8.111296 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954374 12.123719 43 H 4.151341 2.778084 2.083250 5.079801 12.381222 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143922 2.696114 1.568246 0.000000 16 C 5.115318 5.056903 3.898078 2.589621 1.478262 17 C 5.832455 5.738401 4.983891 3.819809 2.449376 18 C 6.394709 5.870145 5.300775 4.368356 2.816526 19 C 5.872706 4.960477 4.503156 3.885030 2.437971 20 C 4.941525 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617057 2.687348 23 C 8.502967 8.397656 6.064550 4.789326 4.902379 24 C 8.808652 8.382629 6.024782 4.833239 4.740561 25 C 10.211014 9.655030 7.301660 6.185093 5.972342 26 C 11.292109 10.882318 8.499752 7.339222 7.180890 27 C 12.584742 12.072603 9.697720 8.585135 8.354430 28 C 12.902695 12.175456 9.859671 8.844165 8.507137 29 C 11.977337 11.100030 8.855465 7.920877 7.522317 30 C 10.613429 9.796979 7.528749 6.552885 6.197248 31 C 14.299126 13.510753 11.216152 10.236597 9.862486 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054635 4.431412 34 H 5.195349 5.483975 4.174865 2.766701 2.218417 35 H 7.450247 6.917080 6.345494 5.378436 3.813959 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001914 5.728460 5.882162 38 H 11.217546 11.003634 8.618983 7.404103 7.349496 39 H 13.432453 13.013864 10.621777 9.482102 9.286581 40 H 12.407602 11.373427 9.224084 8.393343 7.923987 41 H 9.942220 8.981098 6.797782 5.919258 5.502465 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743268 4.084229 3.662962 2.647670 22 C 3.118373 4.179775 4.712354 4.634716 3.879838 23 C 4.785091 5.671170 6.420938 6.698376 6.157609 24 C 4.861543 5.630303 6.081326 6.237283 5.773992 25 C 6.106572 6.701528 6.967084 7.141643 6.827673 26 C 7.153978 7.720861 8.096363 8.395793 8.117419 27 C 8.358912 8.824512 9.067517 9.361466 9.173690 28 C 8.657182 9.037979 9.059130 9.245273 9.129728 29 C 7.821907 8.191468 8.071227 8.128404 8.010763 30 C 6.520634 6.991298 6.967552 7.001193 6.781864 31 C 10.016589 10.325669 10.263498 10.451442 10.405239 32 H 5.662572 6.310547 6.998010 6.627913 5.797518 33 H 5.513419 6.102372 5.985138 4.898270 3.913950 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397461 4.404466 3.726554 2.718502 37 H 5.621055 6.457004 7.293888 7.672468 7.171129 38 H 7.188926 7.816304 8.373269 8.753829 8.425408 39 H 9.205844 9.663560 9.977265 10.338622 10.160337 40 H 8.326116 8.617645 8.320788 8.282783 8.231521 41 H 5.995428 6.455597 6.288981 6.172929 5.936983 42 H 4.304845 5.236587 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702741 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911472 33 H 5.010435 6.458294 8.786861 8.609062 9.785832 34 H 2.952023 3.072490 4.321410 4.695966 6.030476 35 H 4.931570 5.375931 6.850076 6.427578 7.134213 36 H 1.084756 2.125643 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207052 7.351567 43 H 3.058294 4.074053 6.035942 6.088354 7.362433 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247449 13.643396 12.776008 11.401624 33 H 11.073982 12.194327 12.174846 11.023092 9.775340 34 H 6.935523 8.212458 8.681222 7.985637 6.665618 35 H 8.198779 9.057188 8.981785 8.026136 7.048443 36 H 6.270961 7.330055 7.305120 6.205922 4.916732 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632125 9.740535 9.747873 8.641021 7.374925 43 H 8.488670 9.694656 9.918454 8.981501 7.667482 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461628 4.166459 0.000000 34 H 10.071453 5.609851 6.085952 0.000000 35 H 10.100486 8.019544 6.977655 4.187812 0.000000 36 H 8.619197 6.900442 4.881781 3.961064 5.186521 37 H 6.628317 9.737199 9.759497 5.031796 7.667882 38 H 4.579088 11.772752 11.295630 6.810856 8.526264 39 H 2.673641 14.052281 13.176617 8.979788 9.941808 40 H 2.673776 13.254807 11.196073 8.609068 8.220277 41 H 4.593491 10.782650 8.885064 6.287036 6.419815 42 H 11.050442 5.198708 2.576512 4.789808 6.249698 43 H 11.273970 4.796802 3.545862 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634309 2.242991 0.000000 39 H 8.333627 4.693493 2.450771 0.000000 40 H 6.514510 6.336643 4.950947 4.298020 0.000000 41 H 4.098009 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476494 8.882481 10.717480 8.887512 43 H 3.194803 6.906397 8.552420 10.579267 9.395680 41 42 43 41 H 0.000000 42 H 6.536396 0.000000 43 H 7.011029 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202529 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407702563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000021 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3325 3218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2161 361. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001034 0.000000135 -0.000000567 2 9 0.000000597 0.000001900 -0.000000520 3 9 0.000001234 -0.000000122 0.000000725 4 8 -0.000000458 -0.000000044 -0.000000131 5 1 -0.000000387 0.000000079 -0.000000270 6 7 0.000000893 -0.000000166 0.000000558 7 7 0.000000099 -0.000000151 0.000000078 8 7 0.000000430 -0.000000369 0.000000380 9 7 -0.000000192 -0.000000279 0.000000024 10 7 -0.000000554 -0.000000687 -0.000000190 11 6 0.000000435 0.000000106 0.000000084 12 6 0.000000825 -0.000000349 0.000000545 13 6 0.000000215 -0.000000685 0.000000387 14 6 0.000000166 -0.000000014 0.000000098 15 6 0.000000348 0.000000234 0.000000125 16 6 0.000000374 0.000000881 -0.000000173 17 6 0.000000784 0.000001344 -0.000000171 18 6 0.000001270 0.000001295 0.000000051 19 6 0.000001571 0.000000655 0.000000422 20 6 0.000001247 0.000000423 0.000000437 21 6 0.000000093 -0.000000237 0.000000188 22 6 -0.000000384 -0.000000148 -0.000000131 23 6 -0.000001243 0.000000065 -0.000000581 24 6 -0.000000697 -0.000000119 -0.000000295 25 6 -0.000000751 -0.000000228 -0.000000259 26 6 -0.000001201 -0.000000118 -0.000000539 27 6 -0.000001179 -0.000000380 -0.000000543 28 6 -0.000000636 -0.000000459 -0.000000225 29 6 -0.000000142 -0.000000492 -0.000000009 30 6 -0.000000247 -0.000000433 0.000000032 31 6 -0.000000816 -0.000000336 0.000000222 32 1 0.000000241 0.000000318 -0.000000028 33 1 0.000001231 -0.000000637 0.000000842 34 1 -0.000000091 0.000000959 -0.000000439 35 1 0.000001491 0.000001599 0.000000097 36 1 0.000000365 -0.000000549 0.000000373 37 1 -0.000001560 0.000000155 -0.000000817 38 1 -0.000001560 0.000000026 -0.000000754 39 1 -0.000001524 -0.000000157 -0.000000639 40 1 0.000000164 -0.000000657 0.000000371 41 1 0.000000098 -0.000000510 0.000000267 42 1 0.000000608 -0.000000841 0.000000631 43 1 -0.000000125 -0.000001008 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000655 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 0.000000078 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 53 DE= -1.09D-11 DEPred=-8.36D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00159 0.00335 0.00392 0.00968 Eigenvalues --- 0.01206 0.01508 0.01544 0.01557 0.01821 Eigenvalues --- 0.01855 0.01935 0.01944 0.02047 0.02102 Eigenvalues --- 0.02120 0.02165 0.02171 0.02187 0.02215 Eigenvalues --- 0.02223 0.02234 0.02241 0.02247 0.02383 Eigenvalues --- 0.02441 0.02520 0.02556 0.02594 0.02639 Eigenvalues --- 0.02847 0.03605 0.04348 0.05331 0.05530 Eigenvalues --- 0.05726 0.05851 0.06503 0.06583 0.07521 Eigenvalues --- 0.08093 0.08534 0.09158 0.10026 0.12472 Eigenvalues --- 0.13066 0.14630 0.15847 0.15910 0.15990 Eigenvalues --- 0.15991 0.16002 0.16008 0.16017 0.16110 Eigenvalues --- 0.16597 0.17665 0.19814 0.20770 0.21233 Eigenvalues --- 0.22036 0.22432 0.22861 0.22966 0.23975 Eigenvalues --- 0.24178 0.24292 0.24388 0.24509 0.24991 Eigenvalues --- 0.25119 0.25830 0.26015 0.26919 0.27963 Eigenvalues --- 0.29312 0.30059 0.30713 0.31826 0.32378 Eigenvalues --- 0.33322 0.34083 0.34417 0.35012 0.35077 Eigenvalues --- 0.35249 0.35344 0.35415 0.35433 0.35477 Eigenvalues --- 0.35552 0.35607 0.35691 0.35827 0.35912 Eigenvalues --- 0.36002 0.36191 0.36910 0.40525 0.42269 Eigenvalues --- 0.42756 0.43713 0.44472 0.46041 0.46449 Eigenvalues --- 0.46942 0.47848 0.48333 0.49386 0.50306 Eigenvalues --- 0.51021 0.51526 0.52205 0.52704 0.53467 Eigenvalues --- 0.54593 0.56378 0.56956 0.59045 0.61183 Eigenvalues --- 0.64998 0.67603 1.35456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.56126501D-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: 0.77526 0.22474 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 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49695 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 -0.00000 0.00000 0.00000 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2.12016 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 -0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 -0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 -0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 -0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 -0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D4 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D5 -0.81327 -0.00000 0.00000 0.00001 0.00001 -0.81326 D6 1.73323 -0.00000 0.00000 0.00001 0.00001 1.73323 D7 2.95420 0.00000 0.00000 0.00001 0.00001 2.95420 D8 -0.00819 0.00000 -0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 -0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 -0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 0.00000 0.00000 0.00000 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-0.00000 3.04149 D55 -2.52227 0.00000 0.00000 -0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48998 D57 1.18967 -0.00000 0.00000 -0.00000 -0.00000 1.18966 D58 -2.08127 -0.00000 -0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 -0.00000 -0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 -0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 -0.00000 0.00000 0.00000 2.69707 D73 2.76796 -0.00000 -0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 -0.00000 -0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09037 -0.00000 -0.00000 -0.00004 -0.00004 -0.09041 D76 3.02406 -0.00000 -0.00000 -0.00004 -0.00004 3.02402 D77 1.24879 -0.00000 -0.00000 -0.00003 -0.00004 1.24875 D78 -1.91997 -0.00000 -0.00000 -0.00004 -0.00004 -1.92001 D79 -2.68707 -0.00000 -0.00000 -0.00003 -0.00004 -2.68710 D80 0.42736 -0.00000 -0.00000 -0.00003 -0.00004 0.42733 D81 0.00528 0.00000 0.00000 0.00000 0.00000 0.00529 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D85 3.14020 0.00000 0.00000 0.00001 0.00001 3.14021 D86 -0.00140 -0.00000 0.00000 0.00001 0.00001 -0.00139 D87 -0.00215 -0.00000 0.00000 0.00001 0.00001 -0.00215 D88 3.13943 -0.00000 0.00000 0.00000 0.00000 3.13943 D89 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D90 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.684785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734395 5.275643 7.319841 2 9 0 -1.123717 7.877702 3.771873 3 9 0 3.834721 9.718658 3.963105 4 8 0 3.139293 5.677182 4.877671 5 1 0 3.376083 5.429667 3.957840 6 7 0 5.317204 7.407694 0.969242 7 7 0 4.494054 6.002640 2.518459 8 7 0 4.996603 7.113348 3.109828 9 7 0 2.017279 7.547431 8.471931 10 7 0 -0.449266 9.374739 15.437158 11 6 0 4.706649 6.229358 1.236561 12 6 0 5.477589 7.936992 2.169257 13 6 0 4.934296 7.259685 4.554759 14 6 0 3.530814 6.986923 5.059497 15 6 0 2.381014 8.044352 4.920934 16 6 0 1.044938 7.519965 4.567132 17 6 0 0.091331 8.347331 4.105460 18 6 0 0.283878 9.777798 4.192920 19 6 0 1.559300 10.217567 4.182269 20 6 0 2.589753 9.395656 4.384911 21 6 0 3.040250 7.614730 6.291609 22 6 0 2.291209 6.927563 7.363591 23 6 0 1.091155 5.481728 8.896176 24 6 0 1.333727 6.743523 9.357608 25 6 0 0.942737 7.293571 10.668702 26 6 0 0.245926 6.522756 11.606115 27 6 0 -0.114212 7.052566 12.832139 28 6 0 0.220573 8.374458 13.142580 29 6 0 0.916371 9.154784 12.215283 30 6 0 1.271378 8.614200 10.991374 31 6 0 -0.150140 8.927947 14.412081 32 1 0 4.411231 5.520634 0.476223 33 1 0 5.924867 8.892609 2.399259 34 1 0 0.837913 6.466488 4.696078 35 1 0 -0.579292 10.398098 4.428226 36 1 0 3.647437 8.419883 6.691295 37 1 0 0.581946 4.666763 9.388043 38 1 0 -0.021436 5.496675 11.382583 39 1 0 -0.653809 6.447331 13.551140 40 1 0 1.175669 10.179221 12.456161 41 1 0 1.810289 9.212267 10.267682 42 1 0 5.279365 8.256055 4.811010 43 1 0 5.595633 6.521819 5.015395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246674 0.000000 3 F 5.951423 5.292617 0.000000 4 O 2.845904 4.923244 4.201616 0.000000 5 H 3.744585 5.125979 4.313446 0.981540 0.000000 6 N 7.596860 7.039965 4.062207 4.797268 4.075814 7 N 5.585474 6.053615 4.041103 2.739923 1.910491 8 N 5.634125 6.203294 2.977531 2.938952 2.485958 9 N 2.562880 5.662638 5.324175 4.204218 5.168006 10 N 9.352100 11.780274 12.252539 11.749572 12.726806 11 C 6.837409 6.567953 4.513260 4.002397 3.132933 12 C 6.900927 6.793315 3.015168 4.232005 3.728543 13 C 4.671346 6.139574 2.757838 2.414668 2.476551 14 C 3.356301 4.910816 2.959191 1.379046 1.913801 15 C 3.720030 3.692052 2.415368 2.486031 2.958765 16 C 3.617975 2.337407 3.603053 2.806886 3.189800 17 C 4.739954 1.344683 3.989207 4.125055 4.395924 18 C 5.670188 2.401868 3.558764 5.043544 5.340716 19 C 5.856418 3.583570 2.339762 4.857474 5.125920 20 C 5.130298 4.058307 1.353586 3.791022 4.065682 21 C 2.869468 4.874099 3.237225 2.400650 3.214616 22 C 1.743788 5.046278 4.662182 2.909037 3.875536 23 C 1.714952 6.074934 7.057898 4.514583 5.441578 24 C 2.543167 6.206918 6.648839 4.946412 5.920720 25 C 3.989188 7.223412 7.694780 6.401063 7.377734 26 C 4.705632 8.067661 9.028225 7.372824 8.335996 27 C 6.079493 9.153599 10.067864 8.703479 9.673114 28 C 6.767466 9.479664 9.956490 9.170766 10.148324 29 C 6.299385 8.779753 8.771155 8.418768 9.386801 30 C 4.984024 7.641996 7.562217 7.035094 8.002601 31 C 8.196991 10.736149 11.210952 10.596831 11.574254 32 H 7.352591 6.859499 5.487633 4.584221 3.633383 33 H 7.406391 7.252354 2.738007 4.923506 4.573559 34 H 3.017602 2.587213 4.482714 2.439740 2.839419 35 H 6.320927 2.660751 4.490155 6.026352 6.368011 36 H 3.733770 5.619688 3.027361 3.327138 4.060394 37 H 2.444654 6.690350 8.095193 5.282465 6.154375 38 H 4.431441 8.050293 9.367163 7.234409 8.165441 39 H 6.775356 9.894485 11.080564 9.497885 10.455002 40 H 7.123134 9.273674 8.911491 9.030930 9.981059 41 H 4.918591 7.251550 6.640967 6.581436 7.521561 42 H 5.267249 6.497878 2.223768 3.351856 3.512670 43 H 4.666111 6.966665 3.798408 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630582 6.149548 0.000000 10 N 15.698472 14.237283 13.665080 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431585 12 C 1.321332 2.197953 1.339556 7.200639 14.602462 13 C 3.608941 2.433206 1.453658 4.892446 12.324074 14 C 4.483127 2.890246 2.442484 3.774872 11.368313 15 C 4.964113 3.795446 3.314842 3.604000 10.971389 16 C 5.586563 4.289026 4.231398 4.024134 11.127905 17 C 6.166728 5.234512 5.155162 4.838923 11.391013 18 C 6.429920 5.897561 5.521066 5.127295 11.275319 19 C 5.686895 5.398764 4.754089 5.073517 11.463735 20 C 4.801851 4.315386 3.553546 4.521880 11.462471 21 C 5.792666 4.353050 3.768611 2.409316 9.945623 22 C 7.090478 5.402158 5.044618 1.299112 8.870251 23 C 9.187226 7.247507 7.169137 2.303219 7.766135 24 C 9.309882 7.570372 7.251771 1.377656 6.860268 25 C 10.640888 8.983586 8.579212 2.458635 5.385824 26 C 11.817108 10.045029 9.752160 3.743095 4.826384 27 C 13.052001 11.345063 10.983963 4.878479 3.505833 28 C 13.232553 11.694448 11.182887 5.072188 2.591202 29 C 12.202176 10.805750 10.184550 4.219984 3.506254 30 C 10.875086 9.433778 8.845825 2.835834 4.827424 31 C 14.591537 13.099015 12.550803 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588962 16.195929 33 H 2.149227 3.226973 2.128932 7.345481 14.520634 34 H 5.902476 4.280718 4.497701 4.100781 11.202033 35 H 7.461619 6.978976 6.604420 5.587488 11.057158 36 H 6.046036 4.896160 4.044031 2.566953 9.704887 37 H 10.040497 8.017503 8.055492 3.346295 7.734353 38 H 11.857097 9.960841 9.809833 4.102908 5.626899 39 H 13.959923 12.182705 11.890825 5.843226 3.488354 40 H 12.521301 11.278893 10.552395 4.848579 3.489118 41 H 10.100293 8.806518 8.111284 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954362 12.123683 43 H 4.151343 2.778077 2.083249 5.079778 12.381159 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070790 3.611932 1.516220 0.000000 15 C 4.719892 4.143914 2.696115 1.568246 0.000000 16 C 5.115320 5.056888 3.898078 2.589621 1.478262 17 C 5.832457 5.738383 4.983890 3.819809 2.449376 18 C 6.394716 5.870129 5.300775 4.368356 2.816527 19 C 5.872718 4.960466 4.503156 3.885030 2.437971 20 C 4.941537 3.921277 3.176177 2.672575 1.468644 21 C 5.499968 4.799818 2.594247 1.467274 1.580480 22 C 6.622864 6.176817 3.871144 2.617058 2.687351 23 C 8.502967 8.397652 6.064551 4.789327 4.902380 24 C 8.808653 8.382622 6.024773 4.833238 4.740575 25 C 10.211016 9.655021 7.301643 6.185091 5.972365 26 C 11.292111 10.882309 8.499736 7.339220 7.180912 27 C 12.584745 12.072593 9.697699 8.585132 8.354458 28 C 12.902698 12.175443 9.859644 8.844161 8.507170 29 C 11.977339 11.100016 8.855437 7.920872 7.522352 30 C 10.613431 9.796967 7.528725 6.552880 6.197279 31 C 14.299129 13.510738 11.216122 10.236592 9.862523 32 H 1.080591 3.137240 4.464566 4.891988 5.499672 33 H 3.151004 1.079890 2.879904 4.054627 4.431396 34 H 5.195345 5.483958 4.174864 2.766702 2.218418 35 H 7.450254 6.917065 6.345494 5.378437 3.813960 36 H 5.972809 4.902190 2.750792 2.174797 2.208852 37 H 9.268308 9.315180 7.001917 5.728462 5.882161 38 H 11.217547 11.003626 8.618972 7.404102 7.349513 39 H 13.432456 13.013853 10.621756 9.482100 9.286608 40 H 12.407605 11.373412 9.224052 8.393337 7.924025 41 H 9.942222 8.981085 6.797756 5.919253 5.502497 42 H 4.148757 2.668323 1.085122 2.174828 2.908151 43 H 3.892995 3.180746 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743271 4.084232 3.662962 2.647667 22 C 3.118383 4.179787 4.712364 4.634720 3.879838 23 C 4.785099 5.671180 6.420945 6.698377 6.157609 24 C 4.861577 5.630347 6.081366 6.237308 5.774005 25 C 6.106623 6.701600 6.967153 7.141688 6.827697 26 C 7.154029 7.720932 8.096431 8.395837 8.117442 27 C 8.358973 8.824601 9.067605 9.361524 9.173721 28 C 8.657254 9.038085 9.059237 9.245345 9.129766 29 C 7.821980 8.191575 8.071338 8.128480 8.010803 30 C 6.520698 6.991390 6.967646 7.001257 6.781898 31 C 10.016668 10.325786 10.263618 10.451524 10.405283 32 H 5.662579 6.310557 6.998024 6.627932 5.797536 33 H 5.513396 6.102343 5.985110 4.898246 3.913931 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477775 4.397464 4.404468 3.726553 2.718499 37 H 5.621059 6.457009 7.293890 7.672466 7.171126 38 H 7.188966 7.816359 8.373320 8.753861 8.425425 39 H 9.205904 9.663648 9.977351 10.338678 10.160368 40 H 8.326194 8.617762 8.320912 8.282870 8.231567 41 H 5.995491 6.455688 6.289077 6.172995 5.937019 42 H 4.304844 5.236586 5.258577 4.252262 2.951993 43 H 4.680392 5.870078 6.284315 5.535760 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478622 5.512677 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822992 7.722884 6.621362 5.702742 4.228292 32 H 6.331157 7.342328 9.050969 9.478687 10.911479 33 H 5.010427 6.458286 8.786855 8.609051 9.785817 34 H 2.952028 3.072504 4.321424 4.696003 6.030529 35 H 4.931573 5.375942 6.850084 6.427625 7.134297 36 H 1.084756 2.125642 4.475358 3.908025 4.940014 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402389 41 H 4.458036 3.726245 4.039196 2.673956 2.143562 42 H 2.759911 4.148450 6.475074 6.207042 7.351549 43 H 3.058293 4.074049 6.035941 6.088334 7.362399 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247457 13.643407 12.776018 11.401633 33 H 11.073968 12.194311 12.174826 11.023071 9.775321 34 H 6.935577 8.212522 8.681293 7.985708 6.665681 35 H 8.198862 9.057297 8.981918 8.026275 7.048558 36 H 6.270950 7.330042 7.305103 6.205904 4.916715 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632108 9.740512 9.747844 8.640990 7.374899 43 H 8.488637 9.694613 9.918401 8.981447 7.667435 31 32 33 34 35 31 C 0.000000 32 H 15.054037 0.000000 33 H 13.461606 4.166459 0.000000 34 H 10.071531 5.609851 6.085930 0.000000 35 H 10.100637 8.019558 6.977627 4.187812 0.000000 36 H 8.619179 6.900446 4.881776 3.961069 5.186526 37 H 6.628317 9.737200 9.759492 5.031805 7.667884 38 H 4.579089 11.772757 11.295619 6.810900 8.526326 39 H 2.673641 14.052290 13.176601 8.979850 9.941914 40 H 2.673776 13.254819 11.196050 8.609144 8.220434 41 H 4.593491 10.782659 8.885044 6.287097 6.419932 42 H 11.050409 5.198708 2.576512 4.789808 6.249699 43 H 11.273911 4.796797 3.545871 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634301 2.242992 0.000000 39 H 8.333615 4.693494 2.450772 0.000000 40 H 6.514490 6.336643 4.950947 4.298020 0.000000 41 H 4.097990 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476497 8.882469 10.717458 8.887476 43 H 3.194802 6.906399 8.552396 10.579226 9.395620 41 42 43 41 H 0.000000 42 H 6.536368 0.000000 43 H 7.010982 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202506 0.0637671 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4392198982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000052 0.000027 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2092 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1763 1301. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001011 0.000000132 -0.000000481 2 9 0.000000625 0.000001888 -0.000000449 3 9 0.000001223 -0.000000082 0.000000740 4 8 -0.000000453 -0.000000011 -0.000000199 5 1 -0.000000375 0.000000132 -0.000000172 6 7 0.000000875 -0.000000109 0.000000359 7 7 0.000000108 0.000000001 0.000000022 8 7 0.000000305 -0.000000378 0.000000233 9 7 -0.000000299 -0.000000273 -0.000000097 10 7 -0.000000600 -0.000000802 -0.000000537 11 6 0.000000296 0.000000003 0.000000208 12 6 0.000001036 -0.000000515 0.000000842 13 6 0.000000263 -0.000000676 0.000000452 14 6 0.000000050 -0.000000283 0.000000011 15 6 0.000000611 0.000000408 0.000000128 16 6 0.000000346 0.000000904 -0.000000206 17 6 0.000000722 0.000001516 -0.000000226 18 6 0.000001349 0.000001110 0.000000194 19 6 0.000001512 0.000000745 0.000000404 20 6 0.000001133 0.000000388 0.000000239 21 6 -0.000000004 -0.000000294 0.000000219 22 6 -0.000000145 -0.000000122 -0.000000081 23 6 -0.000001056 0.000000045 -0.000000510 24 6 -0.000000784 -0.000000167 -0.000000311 25 6 -0.000000697 -0.000000228 -0.000000229 26 6 -0.000001131 -0.000000122 -0.000000510 27 6 -0.000001133 -0.000000153 -0.000000480 28 6 -0.000000744 -0.000000492 -0.000000180 29 6 -0.000000250 -0.000000538 0.000000142 30 6 -0.000000270 -0.000000478 0.000000037 31 6 -0.000000709 -0.000000271 0.000000332 32 1 0.000000190 0.000000371 -0.000000080 33 1 0.000001229 -0.000000614 0.000000824 34 1 -0.000000116 0.000000897 -0.000000412 35 1 0.000001529 0.000001614 0.000000111 36 1 0.000000349 -0.000000516 0.000000385 37 1 -0.000001605 0.000000134 -0.000000829 38 1 -0.000001574 -0.000000024 -0.000000764 39 1 -0.000001540 -0.000000158 -0.000000681 40 1 0.000000123 -0.000000658 0.000000325 41 1 0.000000111 -0.000000482 0.000000249 42 1 0.000000604 -0.000000836 0.000000625 43 1 -0.000000091 -0.000001003 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000064 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 54 DE= 3.46D-11 DEPred=-4.68D-11 R=-7.38D-01 Trust test=-7.38D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00037 0.00192 0.00224 0.00352 0.00972 Eigenvalues --- 0.01217 0.01504 0.01545 0.01556 0.01820 Eigenvalues --- 0.01855 0.01928 0.01967 0.02048 0.02109 Eigenvalues --- 0.02125 0.02169 0.02180 0.02182 0.02214 Eigenvalues --- 0.02222 0.02234 0.02241 0.02250 0.02394 Eigenvalues --- 0.02450 0.02524 0.02561 0.02601 0.02623 Eigenvalues --- 0.02863 0.03627 0.04398 0.05324 0.05524 Eigenvalues --- 0.05733 0.05871 0.06505 0.06631 0.07518 Eigenvalues --- 0.08061 0.08566 0.09137 0.10070 0.12525 Eigenvalues --- 0.12992 0.14723 0.15834 0.15899 0.15964 Eigenvalues --- 0.15995 0.16002 0.16010 0.16017 0.16112 Eigenvalues --- 0.16608 0.17707 0.19808 0.20712 0.21249 Eigenvalues --- 0.22034 0.22418 0.22868 0.22940 0.23962 Eigenvalues --- 0.24222 0.24263 0.24400 0.24476 0.24990 Eigenvalues --- 0.25127 0.25859 0.26026 0.26909 0.28053 Eigenvalues --- 0.29337 0.30028 0.30686 0.31909 0.32355 Eigenvalues --- 0.33293 0.34084 0.34426 0.35013 0.35073 Eigenvalues --- 0.35260 0.35344 0.35412 0.35442 0.35476 Eigenvalues --- 0.35546 0.35610 0.35684 0.35824 0.35913 Eigenvalues --- 0.36000 0.36199 0.36917 0.40519 0.42259 Eigenvalues --- 0.42758 0.43664 0.44400 0.46044 0.46473 Eigenvalues --- 0.46946 0.47977 0.48354 0.49413 0.50273 Eigenvalues --- 0.51079 0.51494 0.52189 0.52652 0.53506 Eigenvalues --- 0.54526 0.56365 0.56970 0.59030 0.61175 Eigenvalues --- 0.65004 0.67697 1.33343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.18405032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59287 0.40713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49695 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 0.00000 -0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 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3.04149 D55 -2.52227 -0.00000 -0.00000 -0.00000 -0.00000 -2.52227 D56 0.48998 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 -0.00000 0.00000 1.18966 D58 -2.08127 0.00000 0.00000 -0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 -0.00000 0.00000 -2.56699 D61 2.31324 0.00000 -0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 -0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 -0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 -0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 -0.00000 0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 -0.00000 0.00000 0.00000 -2.84948 D68 0.46768 -0.00000 -0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 -0.00000 -0.00000 2.69707 D73 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0.00000 0.00000 0.00006 D92 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D93 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.232063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734411 5.275637 7.319847 2 9 0 -1.123717 7.877710 3.771897 3 9 0 3.834726 9.718655 3.963106 4 8 0 3.139294 5.677179 4.877669 5 1 0 3.376077 5.429667 3.957836 6 7 0 5.317198 7.407696 0.969235 7 7 0 4.494038 6.002645 2.518449 8 7 0 4.996598 7.113346 3.109821 9 7 0 2.017288 7.547427 8.471933 10 7 0 -0.449297 9.374749 15.437141 11 6 0 4.706632 6.229365 1.236552 12 6 0 5.477591 7.936989 2.169252 13 6 0 4.934299 7.259679 4.554752 14 6 0 3.530818 6.986919 5.059496 15 6 0 2.381020 8.044350 4.920939 16 6 0 1.044941 7.519967 4.567143 17 6 0 0.091333 8.347336 4.105478 18 6 0 0.283883 9.777802 4.192940 19 6 0 1.559307 10.217569 4.182282 20 6 0 2.589759 9.395655 4.384917 21 6 0 3.040261 7.614725 6.291611 22 6 0 2.291222 6.927558 7.363594 23 6 0 1.091169 5.481723 8.896181 24 6 0 1.333737 6.743519 9.357611 25 6 0 0.942741 7.293569 10.668701 26 6 0 0.245934 6.522753 11.606116 27 6 0 -0.114213 7.052567 12.832136 28 6 0 0.220560 8.374463 13.142572 29 6 0 0.916354 9.154789 12.215273 30 6 0 1.271370 8.614202 10.991368 31 6 0 -0.150163 8.927955 14.412068 32 1 0 4.411205 5.520647 0.476211 33 1 0 5.924878 8.892600 2.399255 34 1 0 0.837915 6.466490 4.696089 35 1 0 -0.579283 10.398104 4.428253 36 1 0 3.647450 8.419876 6.691296 37 1 0 0.581960 4.666757 9.388048 38 1 0 -0.021419 5.496668 11.382588 39 1 0 -0.653807 6.447330 13.551138 40 1 0 1.175643 10.179230 12.456147 41 1 0 1.810277 9.212271 10.267674 42 1 0 5.279372 8.256047 4.811004 43 1 0 5.595636 6.521810 5.015383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246678 0.000000 3 F 5.951424 5.292618 0.000000 4 O 2.845903 4.923244 4.201616 0.000000 5 H 3.744583 5.125976 4.313445 0.981540 0.000000 6 N 7.596862 7.039973 4.062207 4.797272 4.075818 7 N 5.585472 6.053608 4.041096 2.739923 1.910491 8 N 5.634124 6.203294 2.977529 2.938952 2.485960 9 N 2.562880 5.662627 5.324174 4.204218 5.168005 10 N 9.352100 11.780234 12.252535 11.749573 12.726806 11 C 6.837410 6.567951 4.513254 4.002399 3.132936 12 C 6.900929 6.793324 3.015171 4.232008 3.728546 13 C 4.671344 6.139575 2.757838 2.414668 2.476552 14 C 3.356300 4.910816 2.959191 1.379047 1.913800 15 C 3.720032 3.692052 2.415368 2.486031 2.958762 16 C 3.617978 2.337407 3.603053 2.806886 3.189797 17 C 4.739958 1.344683 3.989208 4.125055 4.395922 18 C 5.670192 2.401868 3.558765 5.043544 5.340713 19 C 5.856421 3.583570 2.339762 4.857474 5.125917 20 C 5.130300 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874098 3.237226 2.400650 3.214616 22 C 1.743788 5.046275 4.662183 2.909037 3.875535 23 C 1.714952 6.074929 7.057898 4.514582 5.441577 24 C 2.543167 6.206905 6.648839 4.946412 5.920719 25 C 3.989188 7.223391 7.694779 6.401063 7.377734 26 C 4.705632 8.067642 9.028224 7.372823 8.335995 27 C 6.079492 9.153573 10.067862 8.703479 9.673113 28 C 6.767466 9.479631 9.956487 9.170767 10.148324 29 C 6.299385 8.779717 8.771152 8.418769 9.386801 30 C 4.984024 7.641965 7.562213 7.035094 8.002601 31 C 8.196991 10.736111 11.210948 10.596831 11.574254 32 H 7.352592 6.859494 5.487626 4.584222 3.633385 33 H 7.406393 7.252368 2.738016 4.923510 4.573562 34 H 3.017606 2.587213 4.482714 2.439740 2.839416 35 H 6.320931 2.660751 4.490154 6.026352 6.368008 36 H 3.733770 5.619686 3.027362 3.327139 4.060394 37 H 2.444654 6.690344 8.095193 5.282464 6.154373 38 H 4.431441 8.050282 9.367163 7.234408 8.165440 39 H 6.775356 9.894461 11.080562 9.497885 10.455001 40 H 7.123134 9.273632 8.911486 9.030931 9.981059 41 H 4.918591 7.251517 6.640963 6.581437 7.521561 42 H 5.267246 6.497879 2.223770 3.351856 3.512670 43 H 4.666108 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149549 0.000000 10 N 15.698474 14.237284 13.665085 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431584 12 C 1.321332 2.197953 1.339556 7.200641 14.602467 13 C 3.608941 2.433207 1.453658 4.892448 12.324083 14 C 4.483129 2.890243 2.442484 3.774873 11.368314 15 C 4.964115 3.795439 3.314840 3.603996 10.971379 16 C 5.586567 4.289019 4.231398 4.024127 11.127885 17 C 6.166734 5.234505 5.155161 4.838913 11.390981 18 C 6.429925 5.897553 5.521065 5.127284 11.275286 19 C 5.686898 5.398756 4.754087 5.073510 11.463712 20 C 4.801852 4.315378 3.553544 4.521877 11.462459 21 C 5.792667 4.353047 3.768611 2.409316 9.945623 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187229 7.247506 7.169138 2.303219 7.766135 24 C 9.309884 7.570371 7.251772 1.377656 6.860268 25 C 10.640890 8.983585 8.579214 2.458635 5.385824 26 C 11.817110 10.045028 9.752161 3.743095 4.826384 27 C 13.052003 11.345063 10.983966 4.878479 3.505833 28 C 13.232554 11.694448 11.182891 5.072188 2.591202 29 C 12.202178 10.805750 10.184554 4.219985 3.506254 30 C 10.875088 9.433778 8.845828 2.835835 4.827425 31 C 14.591539 13.099016 12.550807 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588960 16.195926 33 H 2.149227 3.226973 2.128932 7.345486 14.520642 34 H 5.902482 4.280713 4.497702 4.100774 11.202013 35 H 7.461624 6.978967 6.604419 5.587476 11.057115 36 H 6.046036 4.896159 4.044031 2.566956 9.704892 37 H 10.040500 8.017502 8.055492 3.346295 7.734353 38 H 11.857099 9.960840 9.809833 4.102908 5.626899 39 H 13.959925 12.182704 11.890827 5.843226 3.488354 40 H 12.521303 11.278894 10.552400 4.848579 3.489119 41 H 10.100295 8.806518 8.111288 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954364 12.123693 43 H 4.151342 2.778080 2.083249 5.079783 12.381176 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611934 1.516220 0.000000 15 C 4.719889 4.143918 2.696115 1.568245 0.000000 16 C 5.115318 5.056894 3.898078 2.589621 1.478262 17 C 5.832454 5.738391 4.983890 3.819809 2.449376 18 C 6.394712 5.870137 5.300775 4.368356 2.816526 19 C 5.872712 4.960472 4.503156 3.885030 2.437971 20 C 4.941532 3.921282 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594247 1.467274 1.580480 22 C 6.622864 6.176819 3.871144 2.617058 2.687351 23 C 8.502968 8.397655 6.064551 4.789327 4.902379 24 C 8.808653 8.382625 6.024775 4.833239 4.740572 25 C 10.211016 9.655024 7.301647 6.185091 5.972360 26 C 11.292111 10.882312 8.499739 7.339220 7.180908 27 C 12.584744 12.072596 9.697703 8.585132 8.354452 28 C 12.902697 12.175447 9.859651 8.844162 8.507162 29 C 11.977339 11.100021 8.855445 7.920873 7.522342 30 C 10.613431 9.796971 7.528732 6.552882 6.197270 31 C 14.299129 13.510743 11.216130 10.236593 9.862514 32 H 1.080591 3.137240 4.464567 4.891987 5.499667 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195344 5.483965 4.174864 2.766702 2.218418 35 H 7.450250 6.917072 6.345494 5.378436 3.813960 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268309 9.315182 7.001917 5.728461 5.882160 38 H 11.217547 11.003629 8.618973 7.404102 7.349511 39 H 13.432455 13.013856 10.621761 9.482100 9.286602 40 H 12.407604 11.373417 9.224061 8.393339 7.924014 41 H 9.942222 8.981090 6.797765 5.919254 5.502487 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743270 4.084231 3.662962 2.647668 22 C 3.118382 4.179785 4.712361 4.634719 3.879838 23 C 4.785096 5.671176 6.420941 6.698375 6.157608 24 C 4.861569 5.630337 6.081356 6.237301 5.774002 25 C 6.106612 6.701583 6.967136 7.141677 6.827692 26 C 7.154019 7.720918 8.096417 8.395828 8.117438 27 C 8.358960 8.824582 9.067585 9.361511 9.173715 28 C 8.657237 9.038059 9.059210 9.245327 9.129757 29 C 7.821961 8.191546 8.071307 8.128458 8.010792 30 C 6.520681 6.991365 6.967619 7.001238 6.781889 31 C 10.016649 10.325756 10.263587 10.451503 10.405272 32 H 5.662574 6.310550 6.998016 6.627923 5.797528 33 H 5.513407 6.102357 5.985124 4.898259 3.913941 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477775 4.397463 4.404466 3.726552 2.718499 37 H 5.621057 6.457005 7.293886 7.672464 7.171126 38 H 7.188961 7.816351 8.373312 8.753856 8.425423 39 H 9.205893 9.663630 9.977333 10.338667 10.160362 40 H 8.326172 8.617728 8.320875 8.282844 8.231553 41 H 5.995472 6.455660 6.289046 6.172974 5.937008 42 H 4.304845 5.236587 5.258578 4.252263 2.951994 43 H 4.680392 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342328 9.050969 9.478686 10.911478 33 H 5.010431 6.458290 8.786858 8.609055 9.785823 34 H 2.952027 3.072502 4.321421 4.695995 6.030518 35 H 4.931572 5.375939 6.850080 6.427613 7.134275 36 H 1.084756 2.125642 4.475359 3.908027 4.940017 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759911 4.148450 6.475074 6.207044 7.351553 43 H 3.058294 4.074050 6.035942 6.088339 7.362408 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643404 12.776015 11.401630 33 H 11.073973 12.194316 12.174833 11.023079 9.775328 34 H 6.935567 8.212509 8.681277 7.985690 6.665665 35 H 8.198844 9.057272 8.981883 8.026235 7.048524 36 H 6.270952 7.330045 7.305107 6.205909 4.916720 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632112 9.740517 9.747852 8.640999 7.374906 43 H 8.488644 9.694623 9.918415 8.981463 7.667449 31 32 33 34 35 31 C 0.000000 32 H 15.054034 0.000000 33 H 13.461614 4.166459 0.000000 34 H 10.071513 5.609848 6.085939 0.000000 35 H 10.100597 8.019550 6.977642 4.187812 0.000000 36 H 8.619184 6.900445 4.881779 3.961068 5.186523 37 H 6.628318 9.737201 9.759495 5.031801 7.667880 38 H 4.579089 11.772757 11.295622 6.810894 8.526316 39 H 2.673641 14.052288 13.176606 8.979838 9.941891 40 H 2.673776 13.254815 11.196058 8.609123 8.220387 41 H 4.593491 10.782656 8.885052 6.287080 6.419894 42 H 11.050418 5.198708 2.576512 4.789808 6.249699 43 H 11.273927 4.796800 3.545867 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634302 2.242992 0.000000 39 H 8.333618 4.693494 2.450771 0.000000 40 H 6.514496 6.336643 4.950947 4.298020 0.000000 41 H 4.097996 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476497 8.882470 10.717463 8.887487 43 H 3.194804 6.906400 8.552399 10.579235 9.395639 41 42 43 41 H 0.000000 42 H 6.536377 0.000000 43 H 7.010997 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202513 0.0637671 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4396404899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000011 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 344. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2512 1741. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2851 1855. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000105 -0.000000512 2 9 0.000000560 0.000001896 -0.000000499 3 9 0.000001339 -0.000000087 0.000000670 4 8 -0.000000429 0.000000054 -0.000000216 5 1 -0.000000369 0.000000074 -0.000000216 6 7 0.000000860 -0.000000113 0.000000493 7 7 0.000000112 -0.000000153 0.000000044 8 7 0.000000393 -0.000000350 0.000000383 9 7 -0.000000246 -0.000000244 -0.000000069 10 7 -0.000000654 -0.000000566 0.000000014 11 6 0.000000386 0.000000067 0.000000138 12 6 0.000000902 -0.000000391 0.000000559 13 6 0.000000245 -0.000000639 0.000000426 14 6 0.000000009 -0.000000283 0.000000098 15 6 0.000000467 0.000000330 0.000000147 16 6 0.000000378 0.000000892 -0.000000159 17 6 0.000000853 0.000001353 -0.000000159 18 6 0.000001276 0.000001263 0.000000105 19 6 0.000001436 0.000000845 0.000000369 20 6 0.000001169 0.000000224 0.000000469 21 6 0.000000102 -0.000000241 0.000000120 22 6 -0.000000337 -0.000000117 -0.000000119 23 6 -0.000001156 0.000000025 -0.000000588 24 6 -0.000000744 -0.000000137 -0.000000283 25 6 -0.000000726 -0.000000230 -0.000000254 26 6 -0.000001209 -0.000000141 -0.000000489 27 6 -0.000001147 -0.000000109 -0.000000431 28 6 -0.000000706 -0.000000398 -0.000000090 29 6 -0.000000271 -0.000000582 0.000000197 30 6 -0.000000241 -0.000000405 0.000000080 31 6 -0.000000614 -0.000000632 -0.000000383 32 1 0.000000229 0.000000337 -0.000000027 33 1 0.000001216 -0.000000624 0.000000860 34 1 -0.000000089 0.000000999 -0.000000434 35 1 0.000001527 0.000001574 0.000000087 36 1 0.000000367 -0.000000555 0.000000401 37 1 -0.000001572 0.000000147 -0.000000811 38 1 -0.000001575 0.000000009 -0.000000768 39 1 -0.000001523 -0.000000152 -0.000000698 40 1 0.000000162 -0.000000694 0.000000330 41 1 0.000000120 -0.000000504 0.000000250 42 1 0.000000598 -0.000000843 0.000000621 43 1 -0.000000111 -0.000001005 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000653 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 0.000000039 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 55 DE= 1.32D-11 DEPred=-1.23D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00023 0.00156 0.00331 0.00386 0.00977 Eigenvalues --- 0.01223 0.01531 0.01540 0.01558 0.01823 Eigenvalues --- 0.01857 0.01940 0.01954 0.02050 0.02105 Eigenvalues --- 0.02123 0.02170 0.02179 0.02192 0.02215 Eigenvalues --- 0.02223 0.02233 0.02238 0.02248 0.02393 Eigenvalues --- 0.02442 0.02525 0.02574 0.02597 0.02640 Eigenvalues --- 0.02874 0.03623 0.04372 0.05335 0.05533 Eigenvalues --- 0.05731 0.05862 0.06525 0.06619 0.07526 Eigenvalues --- 0.08102 0.08561 0.09169 0.10053 0.12484 Eigenvalues --- 0.13063 0.14726 0.15847 0.15911 0.15985 Eigenvalues --- 0.15998 0.16004 0.16009 0.16018 0.16115 Eigenvalues --- 0.16629 0.17676 0.19800 0.20811 0.21249 Eigenvalues --- 0.22038 0.22449 0.22868 0.22954 0.23972 Eigenvalues --- 0.24199 0.24307 0.24413 0.24521 0.24992 Eigenvalues --- 0.25124 0.25865 0.26051 0.26974 0.28068 Eigenvalues --- 0.29364 0.30089 0.30743 0.31917 0.32420 Eigenvalues --- 0.33335 0.34095 0.34439 0.35014 0.35076 Eigenvalues --- 0.35266 0.35344 0.35414 0.35440 0.35476 Eigenvalues --- 0.35552 0.35611 0.35693 0.35827 0.35912 Eigenvalues --- 0.36002 0.36200 0.36904 0.40504 0.42268 Eigenvalues --- 0.42757 0.43740 0.44503 0.46048 0.46541 Eigenvalues --- 0.46942 0.47920 0.48339 0.49444 0.50326 Eigenvalues --- 0.51051 0.51688 0.52229 0.52819 0.53531 Eigenvalues --- 0.54598 0.56377 0.57010 0.59040 0.61188 Eigenvalues --- 0.65008 0.67656 1.37486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.32121214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28105 0.71895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 0.00000 -0.00000 1.96159 A19 1.87383 0.00000 -0.00000 0.00000 0.00000 1.87383 A20 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 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3.04149 D55 -2.52227 0.00000 0.00000 -0.00000 -0.00000 -2.52228 D56 0.48998 -0.00000 -0.00000 -0.00000 -0.00000 0.48997 D57 1.18966 -0.00000 -0.00000 -0.00000 -0.00000 1.18966 D58 -2.08127 -0.00000 -0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 -0.00000 -0.00000 0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 -0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 0.00000 0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 -0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 -0.00000 0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 0.00000 0.00000 -0.00000 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0.00000 0.00014 D91 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D92 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D93 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D94 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-8.001994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734439 5.275626 7.319856 2 9 0 -1.123717 7.877716 3.771926 3 9 0 3.834731 9.718653 3.963110 4 8 0 3.139297 5.677177 4.877667 5 1 0 3.376073 5.429667 3.957832 6 7 0 5.317183 7.407701 0.969225 7 7 0 4.494024 6.002649 2.518438 8 7 0 4.996593 7.113345 3.109811 9 7 0 2.017298 7.547423 8.471934 10 7 0 -0.449333 9.374761 15.437122 11 6 0 4.706613 6.229372 1.236541 12 6 0 5.477585 7.936989 2.169243 13 6 0 4.934302 7.259674 4.554744 14 6 0 3.530824 6.986915 5.059495 15 6 0 2.381027 8.044349 4.920947 16 6 0 1.044945 7.519969 4.567158 17 6 0 0.091336 8.347339 4.105499 18 6 0 0.283890 9.777805 4.192961 19 6 0 1.559314 10.217570 4.182296 20 6 0 2.589766 9.395654 4.384925 21 6 0 3.040275 7.614719 6.291614 22 6 0 2.291239 6.927551 7.363599 23 6 0 1.091192 5.481714 8.896188 24 6 0 1.333750 6.743514 9.357613 25 6 0 0.942744 7.293568 10.668699 26 6 0 0.245932 6.522754 11.606112 27 6 0 -0.114225 7.052571 12.832128 28 6 0 0.220544 8.374469 13.142562 29 6 0 0.916343 9.154793 12.215265 30 6 0 1.271368 8.614203 10.991364 31 6 0 -0.150189 8.927965 14.412053 32 1 0 4.411179 5.520658 0.476199 33 1 0 5.924877 8.892598 2.399247 34 1 0 0.837917 6.466492 4.696106 35 1 0 -0.579274 10.398108 4.428279 36 1 0 3.647467 8.419869 6.691297 37 1 0 0.581987 4.666748 9.388057 38 1 0 -0.021419 5.496668 11.382585 39 1 0 -0.653824 6.447336 13.551128 40 1 0 1.175629 10.179235 12.456137 41 1 0 1.810280 9.212270 10.267672 42 1 0 5.279379 8.256041 4.810997 43 1 0 5.595641 6.521802 5.015368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246688 0.000000 3 F 5.951425 5.292619 0.000000 4 O 2.845902 4.923243 4.201616 0.000000 5 H 3.744582 5.125975 4.313444 0.981540 0.000000 6 N 7.596863 7.039975 4.062206 4.797273 4.075819 7 N 5.585471 6.053604 4.041093 2.739923 1.910491 8 N 5.634122 6.203294 2.977528 2.938953 2.485960 9 N 2.562880 5.662610 5.324171 4.204219 5.168005 10 N 9.352100 11.780185 12.252527 11.749574 12.726806 11 C 6.837410 6.567950 4.513252 4.002399 3.132936 12 C 6.900928 6.793327 3.015171 4.232009 3.728547 13 C 4.671340 6.139575 2.757838 2.414668 2.476551 14 C 3.356299 4.910816 2.959192 1.379046 1.913800 15 C 3.720036 3.692052 2.415368 2.486031 2.958762 16 C 3.617985 2.337407 3.603054 2.806886 3.189796 17 C 4.739968 1.344683 3.989208 4.125055 4.395920 18 C 5.670201 2.401868 3.558765 5.043543 5.340711 19 C 5.856429 3.583571 2.339762 4.857475 5.125916 20 C 5.130305 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237226 2.400650 3.214615 22 C 1.743788 5.046271 4.662182 2.909037 3.875535 23 C 1.714952 6.074925 7.057898 4.514582 5.441576 24 C 2.543167 6.206889 6.648836 4.946412 5.920719 25 C 3.989188 7.223363 7.694775 6.401064 7.377734 26 C 4.705632 8.067610 9.028219 7.372824 8.335995 27 C 6.079492 9.153535 10.067856 8.703480 9.673113 28 C 6.767466 9.479590 9.956481 9.170768 10.148324 29 C 6.299385 8.779679 8.771146 8.418770 9.386802 30 C 4.984024 7.641933 7.562208 7.035096 8.002601 31 C 8.196991 10.736065 11.210941 10.596832 11.574254 32 H 7.352593 6.859490 5.487623 4.584223 3.633386 33 H 7.406393 7.252373 2.738019 4.923511 4.573563 34 H 3.017611 2.587213 4.482715 2.439740 2.839417 35 H 6.320942 2.660751 4.490154 6.026352 6.368006 36 H 3.733768 5.619685 3.027361 3.327139 4.060393 37 H 2.444654 6.690341 8.095193 5.282463 6.154373 38 H 4.431440 8.050254 9.367159 7.234409 8.165440 39 H 6.775356 9.894421 11.080556 9.497885 10.455001 40 H 7.123134 9.273592 8.911480 9.030932 9.981059 41 H 4.918591 7.251490 6.640959 6.581438 7.521561 42 H 5.267242 6.497879 2.223770 3.351855 3.512670 43 H 4.666101 6.966665 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149551 0.000000 10 N 15.698474 14.237286 13.665090 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602471 13 C 3.608941 2.433207 1.453658 4.892452 12.324094 14 C 4.483130 2.890243 2.442484 3.774873 11.368316 15 C 4.964115 3.795437 3.314840 3.603990 10.971366 16 C 5.586569 4.289016 4.231397 4.024114 11.127858 17 C 6.166735 5.234501 5.155160 4.838900 11.390943 18 C 6.429924 5.897547 5.521062 5.127272 11.275248 19 C 5.686895 5.398750 4.754084 5.073503 11.463686 20 C 4.801851 4.315374 3.553542 4.521871 11.462444 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402156 5.044617 1.299112 8.870251 23 C 9.187229 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570372 7.251773 1.377656 6.860268 25 C 10.640891 8.983586 8.579216 2.458635 5.385824 26 C 11.817111 10.045029 9.752164 3.743095 4.826383 27 C 13.052003 11.345064 10.983969 4.878479 3.505832 28 C 13.232555 11.694450 11.182895 5.072188 2.591202 29 C 12.202178 10.805752 10.184559 4.219985 3.506254 30 C 10.875088 9.433779 8.845832 2.835835 4.827424 31 C 14.591539 13.099017 12.550812 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195922 33 H 2.149227 3.226973 2.128932 7.345488 14.520648 34 H 5.902486 4.280713 4.497703 4.100760 11.201985 35 H 7.461622 6.978962 6.604416 5.587463 11.057068 36 H 6.046036 4.896158 4.044030 2.566959 9.704898 37 H 10.040500 8.017501 8.055492 3.346295 7.734352 38 H 11.857099 9.960841 9.809836 4.102908 5.626898 39 H 13.959925 12.182705 11.890831 5.843226 3.488353 40 H 12.521303 11.278895 10.552405 4.848579 3.489119 41 H 10.100296 8.806519 8.111291 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954368 12.123704 43 H 4.151341 2.778082 2.083250 5.079791 12.381197 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719887 4.143920 2.696115 1.568246 0.000000 16 C 5.115317 5.056897 3.898078 2.589621 1.478262 17 C 5.832451 5.738393 4.983890 3.819808 2.449376 18 C 6.394707 5.870137 5.300775 4.368356 2.816526 19 C 5.872707 4.960472 4.503156 3.885030 2.437972 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594247 1.467274 1.580480 22 C 6.622864 6.176819 3.871144 2.617057 2.687350 23 C 8.502968 8.397655 6.064551 4.789326 4.902379 24 C 8.808653 8.382626 6.024778 4.833239 4.740567 25 C 10.211015 9.655026 7.301653 6.185092 5.972352 26 C 11.292110 10.882314 8.499745 7.339220 7.180900 27 C 12.584743 12.072599 9.697711 8.585133 8.354442 28 C 12.902697 12.175450 9.859660 8.844163 8.507151 29 C 11.977338 11.100025 8.855454 7.920875 7.522331 30 C 10.613430 9.796974 7.528739 6.552883 6.197261 31 C 14.299128 13.510747 11.216140 10.236595 9.862501 32 H 1.080591 3.137240 4.464567 4.891987 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195346 5.483969 4.174864 2.766702 2.218418 35 H 7.450245 6.917073 6.345494 5.378436 3.813960 36 H 5.972808 4.902191 2.750792 2.174797 2.208852 37 H 9.268309 9.315183 7.001916 5.728461 5.882160 38 H 11.217547 11.003631 8.618978 7.404103 7.349504 39 H 13.432454 13.013859 10.621768 9.482101 9.286592 40 H 12.407603 11.373421 9.224071 8.393341 7.924003 41 H 9.942221 8.981093 6.797772 5.919256 5.502478 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180742 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084231 3.662963 2.647669 22 C 3.118379 4.179782 4.712360 4.634719 3.879838 23 C 4.785093 5.671174 6.420941 6.698376 6.157608 24 C 4.861558 5.630324 6.081346 6.237295 5.773998 25 C 6.106595 6.701561 6.967117 7.141665 6.827684 26 C 7.154001 7.720894 8.096395 8.395814 8.117429 27 C 8.358939 8.824552 9.067558 9.361492 9.173704 28 C 8.657213 9.038026 9.059179 9.245306 9.129744 29 C 7.821939 8.191515 8.071277 8.128438 8.010780 30 C 6.520662 6.991339 6.967594 7.001222 6.781878 31 C 10.016624 10.325721 10.263552 10.451479 10.405258 32 H 5.662572 6.310546 6.998010 6.627916 5.797523 33 H 5.513410 6.102361 5.985127 4.898261 3.913943 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477774 4.397463 4.404467 3.726553 2.718500 37 H 5.621055 6.457004 7.293887 7.672466 7.171126 38 H 7.188945 7.816331 8.373294 8.753845 8.425416 39 H 9.205871 9.663600 9.977305 10.338648 10.160350 40 H 8.326149 8.617696 8.320843 8.282821 8.231540 41 H 5.995455 6.455637 6.289024 6.172959 5.936998 42 H 4.304845 5.236587 5.258578 4.252263 2.951995 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419852 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050969 9.478685 10.911476 33 H 5.010432 6.458291 8.786859 8.609058 9.785826 34 H 2.952025 3.072497 4.321415 4.695982 6.030499 35 H 4.931573 5.375938 6.850081 6.427602 7.134253 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475074 6.207048 7.351560 43 H 3.058295 4.074051 6.035943 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643401 12.776012 11.401628 33 H 11.073976 12.194321 12.174838 11.023084 9.775332 34 H 6.935546 8.212486 8.681252 7.985667 6.665645 35 H 8.198819 9.057239 8.981846 8.026199 7.048495 36 H 6.270957 7.330050 7.305113 6.205915 4.916725 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632118 9.740525 9.747861 8.641008 7.374914 43 H 8.488657 9.694638 9.918433 8.981480 7.667464 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461619 4.166458 0.000000 34 H 10.071486 5.609850 6.085944 0.000000 35 H 10.100554 8.019543 6.977644 4.187812 0.000000 36 H 8.619190 6.900444 4.881779 3.961066 5.186524 37 H 6.628317 9.737201 9.759495 5.031797 7.667882 38 H 4.579089 11.772755 11.295625 6.810876 8.526295 39 H 2.673641 14.052286 13.176610 8.979815 9.941858 40 H 2.673776 13.254812 11.196064 8.609100 8.220347 41 H 4.593491 10.782654 8.885056 6.287062 6.419868 42 H 11.050428 5.198708 2.576511 4.789809 6.249699 43 H 11.273947 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634306 2.242992 0.000000 39 H 8.333622 4.693494 2.450771 0.000000 40 H 6.514502 6.336643 4.950947 4.298020 0.000000 41 H 4.098002 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476496 8.882475 10.717471 8.887497 43 H 3.194804 6.906400 8.552410 10.579250 9.395657 41 42 43 41 H 0.000000 42 H 6.536385 0.000000 43 H 7.011011 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202520 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4401431038 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000020 -0.000010 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2329 1823. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1163 219. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000050 -0.000000546 2 9 0.000000647 0.000001939 -0.000000489 3 9 0.000001366 -0.000000130 0.000000632 4 8 -0.000000432 0.000000038 -0.000000216 5 1 -0.000000380 0.000000051 -0.000000250 6 7 0.000000916 -0.000000131 0.000000544 7 7 0.000000053 -0.000000112 0.000000096 8 7 0.000000457 -0.000000407 0.000000429 9 7 -0.000000235 -0.000000236 0.000000045 10 7 -0.000000654 -0.000000507 0.000000139 11 6 0.000000406 0.000000087 0.000000112 12 6 0.000000822 -0.000000337 0.000000484 13 6 0.000000256 -0.000000629 0.000000336 14 6 0.000000064 -0.000000210 0.000000131 15 6 0.000000475 0.000000260 0.000000154 16 6 0.000000329 0.000000877 -0.000000192 17 6 0.000000726 0.000001272 -0.000000180 18 6 0.000001293 0.000001388 0.000000049 19 6 0.000001443 0.000000713 0.000000417 20 6 0.000001166 0.000000350 0.000000536 21 6 0.000000171 -0.000000187 0.000000112 22 6 -0.000000483 -0.000000133 -0.000000121 23 6 -0.000001234 0.000000069 -0.000000620 24 6 -0.000000686 -0.000000123 -0.000000291 25 6 -0.000000736 -0.000000242 -0.000000268 26 6 -0.000001201 -0.000000143 -0.000000530 27 6 -0.000001175 -0.000000332 -0.000000477 28 6 -0.000000642 -0.000000399 -0.000000181 29 6 -0.000000199 -0.000000490 0.000000029 30 6 -0.000000237 -0.000000408 0.000000051 31 6 -0.000000707 -0.000000600 -0.000000233 32 1 0.000000230 0.000000317 -0.000000016 33 1 0.000001246 -0.000000639 0.000000869 34 1 -0.000000078 0.000000977 -0.000000446 35 1 0.000001515 0.000001547 0.000000103 36 1 0.000000381 -0.000000563 0.000000411 37 1 -0.000001537 0.000000172 -0.000000812 38 1 -0.000001536 0.000000036 -0.000000742 39 1 -0.000001503 -0.000000156 -0.000000650 40 1 0.000000146 -0.000000669 0.000000353 41 1 0.000000088 -0.000000515 0.000000257 42 1 0.000000602 -0.000000840 0.000000630 43 1 -0.000000141 -0.000001002 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000653 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 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 56 DE= -4.14D-11 DEPred=-8.00D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00028 0.00178 0.00331 0.00340 0.00958 Eigenvalues --- 0.01220 0.01499 0.01528 0.01561 0.01822 Eigenvalues --- 0.01855 0.01935 0.01951 0.02051 0.02108 Eigenvalues --- 0.02125 0.02170 0.02174 0.02188 0.02216 Eigenvalues --- 0.02220 0.02234 0.02243 0.02248 0.02387 Eigenvalues --- 0.02444 0.02524 0.02567 0.02597 0.02647 Eigenvalues --- 0.02860 0.03611 0.04369 0.05333 0.05553 Eigenvalues --- 0.05734 0.05868 0.06538 0.06619 0.07521 Eigenvalues --- 0.08037 0.08571 0.09151 0.10134 0.12546 Eigenvalues --- 0.12983 0.14631 0.15827 0.15897 0.15969 Eigenvalues --- 0.15995 0.16002 0.16010 0.16017 0.16116 Eigenvalues --- 0.16621 0.17698 0.19788 0.20723 0.21267 Eigenvalues --- 0.22029 0.22278 0.22861 0.22948 0.23970 Eigenvalues --- 0.24223 0.24299 0.24390 0.24477 0.24991 Eigenvalues --- 0.25132 0.25856 0.26036 0.26942 0.28072 Eigenvalues --- 0.29334 0.30041 0.30649 0.31953 0.32351 Eigenvalues --- 0.33315 0.34077 0.34429 0.35013 0.35073 Eigenvalues --- 0.35247 0.35345 0.35411 0.35445 0.35476 Eigenvalues --- 0.35537 0.35605 0.35661 0.35822 0.35910 Eigenvalues --- 0.35999 0.36203 0.36914 0.40531 0.42270 Eigenvalues --- 0.42758 0.43740 0.44291 0.46047 0.46485 Eigenvalues --- 0.46942 0.47960 0.48354 0.49403 0.50292 Eigenvalues --- 0.51081 0.51538 0.52220 0.52686 0.53532 Eigenvalues --- 0.54461 0.56373 0.56992 0.59021 0.61154 Eigenvalues --- 0.65010 0.67686 1.34920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.58154953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72283 0.27717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49695 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77534 R25 2.98667 0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.04149 D55 -2.52228 0.00000 0.00000 0.00001 0.00001 -2.52227 D56 0.48997 -0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 -0.00000 0.00000 0.00001 0.00001 1.18967 D58 -2.08127 -0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 -0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 -0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 0.00000 0.00000 2.92291 D67 -2.84948 0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00014 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.788240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734375 5.275651 7.319834 2 9 0 -1.123719 7.877695 3.771856 3 9 0 3.834713 9.718660 3.963097 4 8 0 3.139293 5.677185 4.877672 5 1 0 3.376088 5.429667 3.957844 6 7 0 5.317219 7.407688 0.969249 7 7 0 4.494068 6.002636 2.518467 8 7 0 4.996607 7.113349 3.109835 9 7 0 2.017272 7.547434 8.471929 10 7 0 -0.449238 9.374729 15.437172 11 6 0 4.706669 6.229350 1.236570 12 6 0 5.477594 7.936992 2.169263 13 6 0 4.934293 7.259691 4.554764 14 6 0 3.530809 6.986927 5.059497 15 6 0 2.381008 8.044353 4.920927 16 6 0 1.044934 7.519963 4.567121 17 6 0 0.091326 8.347327 4.105448 18 6 0 0.283869 9.777795 4.192909 19 6 0 1.559291 10.217565 4.182261 20 6 0 2.589746 9.395656 4.384903 21 6 0 3.040240 7.614735 6.291606 22 6 0 2.291197 6.927568 7.363587 23 6 0 1.091138 5.481735 8.896170 24 6 0 1.333718 6.743527 9.357606 25 6 0 0.942735 7.293572 10.668702 26 6 0 0.245922 6.522758 11.606115 27 6 0 -0.114209 7.052566 12.832142 28 6 0 0.220586 8.374454 13.142587 29 6 0 0.916385 9.154779 12.215291 30 6 0 1.271384 8.614198 10.991378 31 6 0 -0.150119 8.927940 14.412092 32 1 0 4.411259 5.520621 0.476232 33 1 0 5.924866 8.892612 2.399263 34 1 0 0.837912 6.466485 4.696065 35 1 0 -0.579301 10.398093 4.428216 36 1 0 3.647423 8.419890 6.691293 37 1 0 0.581926 4.666771 9.388036 38 1 0 -0.021447 5.496679 11.382580 39 1 0 -0.653807 6.447331 13.551142 40 1 0 1.175690 10.179214 12.456172 41 1 0 1.810297 9.212265 10.267687 42 1 0 5.279358 8.256063 4.811013 43 1 0 5.595631 6.521829 5.015406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246664 0.000000 3 F 5.951423 5.292616 0.000000 4 O 2.845905 4.923245 4.201617 0.000000 5 H 3.744585 5.125983 4.313447 0.981540 0.000000 6 N 7.596860 7.039971 4.062209 4.797268 4.075814 7 N 5.585475 6.053624 4.041106 2.739924 1.910492 8 N 5.634127 6.203297 2.977533 2.938951 2.485958 9 N 2.562880 5.662648 5.324180 4.204218 5.168006 10 N 9.352100 11.780306 12.252548 11.749571 12.726806 11 C 6.837410 6.567963 4.513263 4.002397 3.132933 12 C 6.900928 6.793317 3.015168 4.232005 3.728542 13 C 4.671349 6.139576 2.757839 2.414668 2.476551 14 C 3.356302 4.910817 2.959192 1.379047 1.913801 15 C 3.720026 3.692053 2.415368 2.486031 2.958765 16 C 3.617968 2.337407 3.603052 2.806887 3.189802 17 C 4.739945 1.344683 3.989206 4.125056 4.395928 18 C 5.670178 2.401868 3.558764 5.043545 5.340720 19 C 5.856410 3.583569 2.339762 4.857474 5.125922 20 C 5.130294 4.058307 1.353586 3.791023 4.065684 21 C 2.869468 4.874099 3.237228 2.400650 3.214617 22 C 1.743788 5.046278 4.662185 2.909037 3.875536 23 C 1.714952 6.074933 7.057900 4.514584 5.441578 24 C 2.543167 6.206927 6.648844 4.946412 5.920720 25 C 3.989188 7.223428 7.694786 6.401063 7.377734 26 C 4.705632 8.067675 9.028230 7.372824 8.335996 27 C 6.079493 9.153618 10.067870 8.703478 9.673114 28 C 6.767466 9.479690 9.956498 9.170765 10.148324 29 C 6.299385 8.779781 8.771164 8.418767 9.386801 30 C 4.984024 7.642019 7.562224 7.035093 8.002601 31 C 8.196991 10.736178 11.210960 10.596830 11.574254 32 H 7.352591 6.859513 5.487637 4.584221 3.633383 33 H 7.406391 7.252353 2.738004 4.923505 4.573557 34 H 3.017597 2.587213 4.482712 2.439740 2.839419 35 H 6.320914 2.660752 4.490154 6.026352 6.368014 36 H 3.733772 5.619687 3.027365 3.327138 4.060394 37 H 2.444654 6.690346 8.095195 5.282465 6.154375 38 H 4.431441 8.050301 9.367168 7.234409 8.165442 39 H 6.775356 9.894503 11.080570 9.497885 10.455002 40 H 7.123134 9.273705 8.911501 9.030928 9.981058 41 H 4.918590 7.251575 6.640976 6.581435 7.521560 42 H 5.267252 6.497877 2.223769 3.351856 3.512670 43 H 4.666117 6.966667 3.798409 2.601152 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630583 6.149547 0.000000 10 N 15.698473 14.237282 13.665076 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830749 15.431587 12 C 1.321332 2.197953 1.339556 7.200638 14.602459 13 C 3.608941 2.433206 1.453658 4.892442 12.324065 14 C 4.483127 2.890247 2.442484 3.774872 11.368311 15 C 4.964115 3.795450 3.314843 3.604004 10.971399 16 C 5.586565 4.289031 4.231400 4.024143 11.127924 17 C 6.166735 5.234521 5.155165 4.838932 11.391037 18 C 6.429930 5.897572 5.521071 5.127300 11.275342 19 C 5.686904 5.398773 4.754093 5.073520 11.463751 20 C 4.801856 4.315392 3.553549 4.521884 11.462482 21 C 5.792667 4.353052 3.768612 2.409316 9.945622 22 C 7.090478 5.402159 5.044618 1.299112 8.870251 23 C 9.187227 7.247508 7.169138 2.303219 7.766135 24 C 9.309883 7.570373 7.251770 1.377656 6.860268 25 C 10.640889 8.983586 8.579210 2.458635 5.385824 26 C 11.817109 10.045029 9.752158 3.743095 4.826384 27 C 13.052002 11.345063 10.983961 4.878479 3.505833 28 C 13.232554 11.694448 11.182884 5.072188 2.591202 29 C 12.202178 10.805749 10.184547 4.219984 3.506254 30 C 10.875087 9.433778 8.845822 2.835834 4.827424 31 C 14.591538 13.099015 12.550799 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588965 16.195934 33 H 2.149227 3.226973 2.128932 7.345479 14.520629 34 H 5.902475 4.280720 4.497700 4.100792 11.202054 35 H 7.461630 6.978986 6.604425 5.587492 11.057183 36 H 6.046037 4.896162 4.044032 2.566951 9.704882 37 H 10.040498 8.017503 8.055492 3.346295 7.734353 38 H 11.857098 9.960841 9.809832 4.102908 5.626899 39 H 13.959924 12.182705 11.890823 5.843226 3.488354 40 H 12.521303 11.278892 10.552391 4.848579 3.489118 41 H 10.100295 8.806518 8.111281 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954358 12.123674 43 H 4.151343 2.778076 2.083249 5.079771 12.381142 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070791 3.611931 1.516220 0.000000 15 C 4.719896 4.143914 2.696114 1.568245 0.000000 16 C 5.115326 5.056888 3.898078 2.589621 1.478262 17 C 5.832467 5.738386 4.983891 3.819809 2.449377 18 C 6.394729 5.870134 5.300776 4.368356 2.816527 19 C 5.872728 4.960471 4.503156 3.885029 2.437971 20 C 4.941544 3.921279 3.176177 2.672575 1.468644 21 C 5.499970 4.799819 2.594247 1.467275 1.580480 22 C 6.622866 6.176817 3.871143 2.617058 2.687352 23 C 8.502968 8.397652 6.064551 4.789328 4.902380 24 C 8.808655 8.382621 6.024770 4.833238 4.740578 25 C 10.211018 9.655020 7.301638 6.185090 5.972371 26 C 11.292113 10.882308 8.499732 7.339219 7.180917 27 C 12.584746 12.072591 9.697693 8.585131 8.354464 28 C 12.902700 12.175441 9.859637 8.844160 8.507179 29 C 11.977341 11.100014 8.855429 7.920870 7.522361 30 C 10.613433 9.796965 7.528718 6.552879 6.197287 31 C 14.299131 13.510736 11.216114 10.236591 9.862532 32 H 1.080591 3.137240 4.464566 4.891989 5.499677 33 H 3.151004 1.079890 2.879904 4.054625 4.431395 34 H 5.195346 5.483956 4.174863 2.766702 2.218418 35 H 7.450268 6.917071 6.345494 5.378436 3.813960 36 H 5.972811 4.902191 2.750791 2.174797 2.208852 37 H 9.268309 9.315180 7.001917 5.728462 5.882161 38 H 11.217549 11.003626 8.618970 7.404103 7.349516 39 H 13.432457 13.013852 10.621752 9.482100 9.286614 40 H 12.407607 11.373409 9.224042 8.393336 7.924036 41 H 9.942224 8.981084 6.797748 5.919251 5.502506 42 H 4.148757 2.668323 1.085122 2.174828 2.908149 43 H 3.892994 3.180746 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446016 0.000000 19 C 2.773038 2.378784 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638954 3.743270 4.084230 3.662960 2.647667 22 C 3.118385 4.179787 4.712362 4.634718 3.879839 23 C 4.785100 5.671179 6.420941 6.698373 6.157608 24 C 4.861584 5.630354 6.081370 6.237309 5.774008 25 C 6.106635 6.701612 6.967163 7.141695 6.827703 26 C 7.154039 7.720943 8.096439 8.395841 8.117448 27 C 8.358986 8.824616 9.067617 9.361532 9.173728 28 C 8.657270 9.038105 9.059255 9.245358 9.129776 29 C 7.821998 8.191597 8.071359 8.128495 8.010814 30 C 6.520714 6.991409 6.967663 7.001269 6.781907 31 C 10.016686 10.325808 10.263639 10.451539 10.405293 32 H 5.662586 6.310569 6.998040 6.627944 5.797544 33 H 5.513394 6.102343 5.985111 4.898247 3.913929 34 H 1.081342 2.108029 3.394835 3.854217 3.427213 35 H 3.307728 2.181642 1.088670 2.160246 3.324096 36 H 3.477776 4.397464 4.404466 3.726550 2.718499 37 H 5.621059 6.457005 7.293884 7.672461 7.171125 38 H 7.188972 7.816365 8.373322 8.753862 8.425428 39 H 9.205916 9.663662 9.977362 10.338685 10.160374 40 H 8.326214 8.617787 8.320937 8.282888 8.231579 41 H 5.995508 6.455708 6.289096 6.173010 5.937029 42 H 4.304843 5.236585 5.258576 4.252260 2.951991 43 H 4.680392 5.870079 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864323 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023561 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447386 6.306961 5.211309 4.269083 2.794622 29 C 6.478622 5.512677 4.953620 3.762269 2.420067 30 C 5.120120 4.128633 3.772891 2.484453 1.398636 31 C 8.822992 7.722884 6.621362 5.702742 4.228292 32 H 6.331160 7.342330 9.050971 9.478689 10.911483 33 H 5.010426 6.458286 8.786854 8.609049 9.785815 34 H 2.952030 3.072509 4.321428 4.696013 6.030544 35 H 4.931569 5.375938 6.850077 6.427626 7.134305 36 H 1.084756 2.125641 4.475358 3.908023 4.940011 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932169 6.144264 5.894665 4.629258 3.402388 41 H 4.458035 3.726245 4.039196 2.673956 2.143562 42 H 2.759911 4.148450 6.475075 6.207040 7.351545 43 H 3.058292 4.074047 6.035941 6.088329 7.362390 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925963 13.247461 13.643411 12.776023 11.401637 33 H 11.073966 12.194308 12.174823 11.023067 9.775318 34 H 6.935590 8.212538 8.681312 7.985728 6.665699 35 H 8.198868 9.057308 8.981937 8.026297 7.048575 36 H 6.270948 7.330039 7.305099 6.205899 4.916711 37 H 2.911608 4.247175 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632105 9.740507 9.747837 8.640981 7.374892 43 H 8.488629 9.694602 9.918387 8.981431 7.667422 31 32 33 34 35 31 C 0.000000 32 H 15.054042 0.000000 33 H 13.461602 4.166459 0.000000 34 H 10.071551 5.609853 6.085926 0.000000 35 H 10.100659 8.019575 6.977629 4.187813 0.000000 36 H 8.619174 6.900449 4.881776 3.961071 5.186521 37 H 6.628318 9.737201 9.759491 5.031808 7.667875 38 H 4.579089 11.772760 11.295617 6.810910 8.526326 39 H 2.673641 14.052294 13.176598 8.979866 9.941924 40 H 2.673776 13.254824 11.196045 8.609165 8.220461 41 H 4.593491 10.782663 8.885041 6.287115 6.419952 42 H 11.050400 5.198708 2.576512 4.789807 6.249696 43 H 11.273895 4.796796 3.545872 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634300 2.242992 0.000000 39 H 8.333612 4.693494 2.450772 0.000000 40 H 6.514485 6.336643 4.950947 4.298019 0.000000 41 H 4.097985 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476498 8.882467 10.717454 8.887466 43 H 3.194800 6.906400 8.552391 10.579216 9.395602 41 42 43 41 H 0.000000 42 H 6.536360 0.000000 43 H 7.010966 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202500 0.0637670 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4387720699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000043 0.000020 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3310 1212. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1857 240. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000984 0.000000156 -0.000000483 2 9 0.000000590 0.000001886 -0.000000461 3 9 0.000001274 -0.000000070 0.000000749 4 8 -0.000000464 0.000000019 -0.000000195 5 1 -0.000000370 0.000000129 -0.000000176 6 7 0.000000872 -0.000000126 0.000000398 7 7 0.000000072 -0.000000034 0.000000047 8 7 0.000000340 -0.000000374 0.000000253 9 7 -0.000000281 -0.000000262 -0.000000101 10 7 -0.000000667 -0.000000697 -0.000000310 11 6 0.000000319 0.000000052 0.000000161 12 6 0.000001018 -0.000000488 0.000000781 13 6 0.000000284 -0.000000660 0.000000442 14 6 0.000000081 -0.000000329 0.000000050 15 6 0.000000507 0.000000468 0.000000115 16 6 0.000000431 0.000000877 -0.000000183 17 6 0.000000756 0.000001536 -0.000000209 18 6 0.000001289 0.000001053 0.000000220 19 6 0.000001591 0.000000855 0.000000390 20 6 0.000001058 0.000000251 0.000000239 21 6 -0.000000002 -0.000000306 0.000000172 22 6 -0.000000164 -0.000000127 -0.000000087 23 6 -0.000001093 0.000000015 -0.000000498 24 6 -0.000000777 -0.000000167 -0.000000313 25 6 -0.000000702 -0.000000242 -0.000000230 26 6 -0.000001150 -0.000000145 -0.000000493 27 6 -0.000001150 -0.000000216 -0.000000497 28 6 -0.000000729 -0.000000469 -0.000000188 29 6 -0.000000229 -0.000000520 0.000000106 30 6 -0.000000255 -0.000000433 0.000000048 31 6 -0.000000659 -0.000000373 0.000000129 32 1 0.000000180 0.000000370 -0.000000062 33 1 0.000001240 -0.000000630 0.000000828 34 1 -0.000000117 0.000000931 -0.000000400 35 1 0.000001518 0.000001610 0.000000088 36 1 0.000000358 -0.000000535 0.000000378 37 1 -0.000001600 0.000000140 -0.000000829 38 1 -0.000001567 -0.000000008 -0.000000757 39 1 -0.000001539 -0.000000160 -0.000000681 40 1 0.000000124 -0.000000654 0.000000322 41 1 0.000000104 -0.000000488 0.000000260 42 1 0.000000608 -0.000000838 0.000000623 43 1 -0.000000116 -0.000000993 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000061 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 57 DE= 4.82D-11 DEPred=-1.79D-11 R=-2.70D+00 Trust test=-2.70D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00150 0.00250 0.00355 0.00977 Eigenvalues --- 0.01211 0.01494 0.01548 0.01556 0.01821 Eigenvalues --- 0.01855 0.01924 0.01972 0.02048 0.02110 Eigenvalues --- 0.02126 0.02168 0.02176 0.02182 0.02214 Eigenvalues --- 0.02223 0.02235 0.02243 0.02253 0.02396 Eigenvalues --- 0.02451 0.02527 0.02573 0.02611 0.02632 Eigenvalues --- 0.02856 0.03641 0.04453 0.05319 0.05530 Eigenvalues --- 0.05727 0.05860 0.06542 0.06648 0.07532 Eigenvalues --- 0.08036 0.08563 0.09164 0.10008 0.12446 Eigenvalues --- 0.13037 0.14663 0.15838 0.15903 0.15978 Eigenvalues --- 0.15996 0.16002 0.16010 0.16020 0.16113 Eigenvalues --- 0.16612 0.17687 0.19786 0.20698 0.21256 Eigenvalues --- 0.22029 0.22422 0.22879 0.22952 0.23964 Eigenvalues --- 0.24166 0.24270 0.24406 0.24493 0.24991 Eigenvalues --- 0.25128 0.25840 0.26045 0.26986 0.28080 Eigenvalues --- 0.29282 0.30057 0.30706 0.31919 0.32364 Eigenvalues --- 0.33326 0.34116 0.34430 0.35014 0.35077 Eigenvalues --- 0.35266 0.35345 0.35414 0.35435 0.35477 Eigenvalues --- 0.35550 0.35612 0.35693 0.35825 0.35916 Eigenvalues --- 0.36001 0.36207 0.36938 0.40541 0.42262 Eigenvalues --- 0.42755 0.43791 0.44120 0.46046 0.46483 Eigenvalues --- 0.46947 0.47949 0.48339 0.49329 0.50322 Eigenvalues --- 0.51075 0.51624 0.52225 0.52710 0.53532 Eigenvalues --- 0.54560 0.56385 0.57022 0.59070 0.61161 Eigenvalues --- 0.65013 0.67735 1.37424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.24694516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.24222858D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49695 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77534 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A26 2.03154 -0.00000 0.00000 -0.00000 -0.00000 2.03154 A27 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A30 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08299 0.00000 0.00000 -0.00000 -0.00000 2.08299 A33 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A34 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07238 0.00000 0.00000 -0.00000 -0.00000 2.07238 A36 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A37 2.03516 0.00000 0.00000 -0.00000 -0.00000 2.03516 A38 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 A39 2.17186 -0.00000 0.00000 0.00000 0.00000 2.17186 A40 2.12748 -0.00000 0.00000 0.00000 0.00000 2.12748 A41 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A42 2.11329 -0.00000 0.00000 0.00000 0.00000 2.11329 A43 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A44 2.18932 -0.00000 0.00000 -0.00000 -0.00000 2.18932 A45 2.02622 0.00000 0.00000 0.00000 0.00000 2.02623 A46 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14630 A47 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 0.00000 0.00000 0.00000 0.00000 1.94089 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19487 -0.00000 0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 0.00000 0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A57 2.21199 -0.00000 0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14014 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0.00002 1.18543 D23 2.25199 0.00000 0.00000 0.00003 0.00003 2.25202 D24 0.09521 0.00000 0.00000 0.00003 0.00003 0.09524 D25 -1.97487 0.00000 0.00000 0.00003 0.00003 -1.97484 D26 -0.00784 -0.00000 0.00000 0.00000 0.00000 -0.00784 D27 -3.12532 -0.00000 0.00000 -0.00000 -0.00000 -3.12532 D28 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D29 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14063 D30 1.15021 0.00000 0.00000 0.00000 0.00000 1.15022 D31 -1.34931 0.00000 0.00000 0.00000 0.00000 -1.34930 D32 -2.65788 0.00000 0.00000 0.00000 0.00000 -2.65788 D33 -3.01822 0.00000 0.00000 0.00000 0.00000 -3.01822 D34 0.76544 0.00000 0.00000 0.00000 0.00000 0.76544 D35 -0.54313 0.00000 0.00000 0.00000 0.00000 -0.54313 D36 -0.92323 0.00000 0.00000 0.00000 0.00000 -0.92322 D37 2.86044 0.00000 0.00000 0.00000 0.00000 2.86044 D38 1.55186 0.00000 0.00000 0.00000 0.00000 1.55187 D39 -0.03801 0.00000 0.00000 0.00001 0.00001 -0.03801 D40 -2.56365 0.00000 0.00000 0.00001 0.00001 -2.56365 D41 2.45019 -0.00000 0.00000 0.00001 0.00001 2.45020 D42 -0.07545 -0.00000 0.00000 0.00001 0.00001 -0.07544 D43 0.10062 0.00000 0.00000 -0.00001 -0.00001 0.10062 D44 2.67405 0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36191 0.00000 0.00000 -0.00001 -0.00001 -2.36192 D46 0.21152 0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 -0.00000 -0.00000 -2.85202 D48 0.30402 -0.00000 0.00000 -0.00000 -0.00000 0.30402 D49 -0.25662 -0.00000 0.00000 -0.00000 -0.00000 -0.25663 D50 2.89941 0.00000 0.00000 0.00000 0.00000 2.89941 D51 2.32271 -0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02925 -0.00000 0.00000 0.00000 0.00000 0.02925 D54 3.04149 0.00000 0.00000 0.00000 0.00000 3.04150 D55 -2.52227 -0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18967 0.00000 0.00000 0.00001 0.00001 1.18967 D58 -2.08127 0.00000 0.00000 0.00001 0.00001 -2.08126 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21533 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92291 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09042 0.00000 0.00000 0.00005 0.00005 -0.09037 D76 3.02401 0.00000 0.00000 0.00005 0.00005 3.02406 D77 1.24874 0.00000 0.00000 0.00004 0.00004 1.24878 D78 -1.92002 0.00000 0.00000 0.00004 0.00004 -1.91997 D79 -2.68711 0.00000 0.00000 0.00004 0.00004 -2.68707 D80 0.42732 0.00000 0.00000 0.00004 0.00004 0.42736 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13986 0.00000 0.00000 0.00001 0.00001 3.13987 D84 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00099 D85 3.14022 -0.00000 0.00000 0.00006 0.00006 3.14028 D86 -0.00139 0.00000 0.00000 0.00007 0.00007 -0.00133 D87 -0.00215 0.00000 0.00000 0.00007 0.00007 -0.00208 D88 3.13943 0.00000 0.00000 0.00008 0.00008 3.13950 D89 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D90 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14144 -0.00000 0.00000 0.00001 0.00001 -3.14143 D93 -3.14140 -0.00000 0.00000 -0.00001 -0.00001 -3.14141 D94 0.00011 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D95 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.526157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734444 5.275620 7.319855 2 9 0 -1.123719 7.877770 3.771964 3 9 0 3.834752 9.718643 3.963100 4 8 0 3.139283 5.677173 4.877657 5 1 0 3.376053 5.429666 3.957820 6 7 0 5.317187 7.407687 0.969218 7 7 0 4.494001 6.002645 2.518426 8 7 0 4.996589 7.113330 3.109804 9 7 0 2.017304 7.547416 8.471933 10 7 0 -0.449371 9.374771 15.437101 11 6 0 4.706595 6.229369 1.236530 12 6 0 5.477597 7.936968 2.169238 13 6 0 4.934303 7.259654 4.554737 14 6 0 3.530824 6.986906 5.059491 15 6 0 2.381040 8.044354 4.920953 16 6 0 1.044947 7.519991 4.567172 17 6 0 0.091343 8.347376 4.105530 18 6 0 0.283915 9.777840 4.193001 19 6 0 1.559344 10.217587 4.182325 20 6 0 2.589789 9.395658 4.384934 21 6 0 3.040287 7.614710 6.291615 22 6 0 2.291246 6.927544 7.363598 23 6 0 1.091195 5.481709 8.896186 24 6 0 1.333754 6.743508 9.357612 25 6 0 0.942744 7.293563 10.668696 26 6 0 0.246000 6.522724 11.606139 27 6 0 -0.114166 7.052545 12.832151 28 6 0 0.220525 8.374471 13.142549 29 6 0 0.916257 9.154819 12.215224 30 6 0 1.271292 8.614225 10.991327 31 6 0 -0.150219 8.927970 14.412036 32 1 0 4.411148 5.520663 0.476185 33 1 0 5.924907 8.892568 2.399246 34 1 0 0.837909 6.466515 4.696113 35 1 0 -0.579239 10.398151 4.428335 36 1 0 3.647491 8.419849 6.691301 37 1 0 0.581982 4.666745 9.388051 38 1 0 -0.021285 5.496615 11.382642 39 1 0 -0.653711 6.447291 13.551174 40 1 0 1.175483 10.179283 12.456068 41 1 0 1.810153 9.212312 10.267612 42 1 0 5.279389 8.256017 4.810992 43 1 0 5.595637 6.521776 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246694 0.000000 3 F 5.951432 5.292615 0.000000 4 O 2.845900 4.923248 4.201615 0.000000 5 H 3.744582 5.125983 4.313439 0.981540 0.000000 6 N 7.596865 7.040002 4.062198 4.797275 4.075820 7 N 5.585467 6.053612 4.041080 2.739921 1.910489 8 N 5.634120 6.203305 2.977521 2.938953 2.485960 9 N 2.562880 5.662585 5.324182 4.204220 5.168006 10 N 9.352100 11.780118 12.252537 11.749576 12.726807 11 C 6.837409 6.567969 4.513239 4.002399 3.132936 12 C 6.900929 6.793350 3.015169 4.232012 3.728549 13 C 4.671335 6.139579 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959194 1.379046 1.913800 15 C 3.720041 3.692053 2.415369 2.486032 2.958761 16 C 3.617992 2.337408 3.603052 2.806888 3.189800 17 C 4.739973 1.344683 3.989206 4.125058 4.395926 18 C 5.670205 2.401868 3.558764 5.043546 5.340716 19 C 5.856432 3.583569 2.339762 4.857474 5.125916 20 C 5.130310 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874094 3.237235 2.400651 3.214616 22 C 1.743788 5.046261 4.662192 2.909037 3.875535 23 C 1.714952 6.074916 7.057907 4.514581 5.441576 24 C 2.543167 6.206866 6.648847 4.946412 5.920719 25 C 3.989188 7.223328 7.694786 6.401064 7.377734 26 C 4.705631 8.067625 9.028238 7.372822 8.335994 27 C 6.079492 9.153533 10.067874 8.703479 9.673113 28 C 6.767466 9.479534 9.956492 9.170769 10.148325 29 C 6.299385 8.779578 8.771149 8.418773 9.386803 30 C 4.984024 7.641835 7.562211 7.035099 8.002603 31 C 8.196991 10.736003 11.210952 10.596834 11.574255 32 H 7.352592 6.859509 5.487608 4.584222 3.633384 33 H 7.406395 7.252399 2.738026 4.923514 4.573565 34 H 3.017619 2.587214 4.482712 2.439742 2.839420 35 H 6.320944 2.660753 4.490154 6.026353 6.368011 36 H 3.733766 5.619682 3.027378 3.327139 4.060394 37 H 2.444654 6.690331 8.095201 5.282462 6.154372 38 H 4.431440 8.050321 9.367184 7.234405 8.165437 39 H 6.775355 9.894449 11.080578 9.497883 10.454999 40 H 7.123134 9.273454 8.911477 9.030937 9.981062 41 H 4.918592 7.251348 6.640952 6.581444 7.521564 42 H 5.267238 6.497879 2.223774 3.351856 3.512670 43 H 4.666094 6.966670 3.798410 2.601152 2.690287 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197529 6.630580 6.149553 0.000000 10 N 15.698480 14.237287 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431584 12 C 1.321332 2.197953 1.339556 7.200648 14.602480 13 C 3.608941 2.433207 1.453658 4.892455 12.324104 14 C 4.483133 2.890240 2.442485 3.774874 11.368318 15 C 4.964123 3.795433 3.314840 3.603985 10.971354 16 C 5.586584 4.289017 4.231403 4.024101 11.127828 17 C 6.166758 5.234506 5.155170 4.838878 11.390892 18 C 6.429948 5.897552 5.521071 5.127249 11.275192 19 C 5.686912 5.398750 4.754089 5.073487 11.463650 20 C 4.801858 4.315369 3.553542 4.521868 11.462431 21 C 5.792672 4.353044 3.768610 2.409317 9.945624 22 C 7.090484 5.402153 5.044618 1.299112 8.870251 23 C 9.187232 7.247502 7.169136 2.303219 7.766135 24 C 9.309888 7.570369 7.251774 1.377656 6.860268 25 C 10.640895 8.983584 8.579219 2.458635 5.385824 26 C 11.817114 10.045025 9.752160 3.743095 4.826384 27 C 13.052007 11.345061 10.983968 4.878480 3.505833 28 C 13.232560 11.694450 11.182900 5.072188 2.591202 29 C 12.202184 10.805754 10.184570 4.219985 3.506254 30 C 10.875093 9.433782 8.845842 2.835835 4.827424 31 C 14.591544 13.099018 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226972 2.128932 7.345496 14.520661 34 H 5.902497 4.280712 4.497706 4.100748 11.201959 35 H 7.461648 6.978967 6.604425 5.587433 11.056994 36 H 6.046040 4.896156 4.044031 2.566962 9.704904 37 H 10.040502 8.017498 8.055491 3.346295 7.734352 38 H 11.857102 9.960833 9.809826 4.102908 5.626899 39 H 13.959929 12.182700 11.890825 5.843226 3.488354 40 H 12.521309 11.278901 10.552421 4.848579 3.489118 41 H 10.100302 8.806525 8.111308 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954371 12.123716 43 H 4.151339 2.778086 2.083250 5.079795 12.381214 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611939 1.516220 0.000000 15 C 4.719889 4.143927 2.696113 1.568245 0.000000 16 C 5.115325 5.056910 3.898079 2.589621 1.478262 17 C 5.832466 5.738413 4.983893 3.819809 2.449377 18 C 6.394722 5.870159 5.300776 4.368356 2.816526 19 C 5.872715 4.960489 4.503155 3.885029 2.437970 20 C 4.941528 3.921291 3.176176 2.672575 1.468644 21 C 5.499967 4.799825 2.594245 1.467275 1.580480 22 C 6.622864 6.176823 3.871144 2.617057 2.687348 23 C 8.502967 8.397657 6.064549 4.789325 4.902380 24 C 8.808653 8.382630 6.024779 4.833239 4.740564 25 C 10.211016 9.655032 7.301657 6.185093 5.972347 26 C 11.292111 10.882316 8.499737 7.339219 7.180910 27 C 12.584744 12.072602 9.697707 8.585133 8.354447 28 C 12.902697 12.175458 9.859668 8.844165 8.507141 29 C 11.977339 11.100036 8.855473 7.920879 7.522307 30 C 10.613430 9.796985 7.528758 6.552887 6.197236 31 C 14.299128 13.510755 11.216150 10.236597 9.862490 32 H 1.080591 3.137239 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879903 4.054637 4.431418 34 H 5.195352 5.483979 4.174865 2.766701 2.218418 35 H 7.450262 6.917095 6.345493 5.378435 3.813959 36 H 5.972808 4.902195 2.750791 2.174798 2.208853 37 H 9.268308 9.315185 7.001915 5.728460 5.882161 38 H 11.217547 11.003628 8.618959 7.404099 7.349528 39 H 13.432455 13.013860 10.621757 9.482099 9.286606 40 H 12.407603 11.373436 9.224099 8.393346 7.923967 41 H 9.942222 8.981109 6.797804 5.919263 5.502436 42 H 4.148756 2.668322 1.085123 2.174828 2.908147 43 H 3.892998 3.180738 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773037 2.378784 1.349152 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638950 3.743266 4.084226 3.662959 2.647670 22 C 3.118373 4.179773 4.712351 4.634712 3.879839 23 C 4.785091 5.671167 6.420934 6.698372 6.157611 24 C 4.861548 5.630305 6.081327 6.237283 5.773997 25 C 6.106579 6.701533 6.967087 7.141646 6.827680 26 C 7.154014 7.720907 8.096408 8.395826 8.117444 27 C 8.358942 8.824553 9.067558 9.361496 9.173713 28 C 8.657188 9.037983 9.059132 9.245276 9.129735 29 C 7.821887 8.191433 8.071187 8.128376 8.010752 30 C 6.520609 6.991258 6.967506 7.001160 6.781850 31 C 10.016595 10.325673 10.263500 10.451445 10.405247 32 H 5.662578 6.310559 6.998023 6.627922 5.797521 33 H 5.513427 6.102385 5.985153 4.898284 3.913958 34 H 1.081343 2.108029 3.394835 3.854217 3.427213 35 H 3.307728 2.181642 1.088670 2.160246 3.324096 36 H 3.477773 4.397460 4.404462 3.726551 2.718504 37 H 5.621052 6.456996 7.293880 7.672462 7.171129 38 H 7.188986 7.816385 8.373348 8.753886 8.425447 39 H 9.205891 9.663624 9.977330 10.338670 10.160370 40 H 8.326077 8.617583 8.320717 8.282732 8.231497 41 H 5.995374 6.455515 6.288889 6.172860 5.936948 42 H 4.304843 5.236586 5.258575 4.252259 2.951991 43 H 4.680393 5.870081 6.284315 5.535758 4.206156 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539024 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342326 9.050968 9.478683 10.911474 33 H 5.010438 6.458297 8.786863 8.609064 9.785834 34 H 2.952024 3.072493 4.321413 4.695973 6.030485 35 H 4.931564 5.375924 6.850069 6.427575 7.134213 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143563 42 H 2.759909 4.148450 6.475072 6.207049 7.351564 43 H 3.058292 4.074050 6.035940 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643398 12.776008 11.401623 33 H 11.073979 12.194326 12.174850 11.023101 9.775349 34 H 6.935559 8.212490 8.681230 7.985621 6.665598 35 H 8.198831 9.057234 8.981784 8.026084 7.048384 36 H 6.270953 7.330049 7.305119 6.205927 4.916738 37 H 2.911607 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632110 9.740522 9.747871 8.641030 7.374936 43 H 8.488641 9.694629 9.918446 8.981514 7.667497 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461632 4.166458 0.000000 34 H 10.071461 5.609854 6.085957 0.000000 35 H 10.100484 8.019560 6.977671 4.187813 0.000000 36 H 8.619196 6.900444 4.881785 3.961066 5.186515 37 H 6.628317 9.737199 9.759499 5.031795 7.667870 38 H 4.579089 11.772758 11.295623 6.810917 8.526356 39 H 2.673642 14.052287 13.176612 8.979834 9.941883 40 H 2.673776 13.254805 11.196086 8.609037 8.220186 41 H 4.593491 10.782647 8.885079 6.286991 6.419701 42 H 11.050440 5.198707 2.576511 4.789807 6.249694 43 H 11.273962 4.796803 3.545858 4.768746 7.314367 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634296 2.242991 0.000000 39 H 8.333618 4.693493 2.450771 0.000000 40 H 6.514520 6.336643 4.950947 4.298020 0.000000 41 H 4.098025 4.790011 4.289971 4.949520 2.475314 42 H 2.495094 7.476495 8.882456 10.717460 8.887530 43 H 3.194800 6.906398 8.552373 10.579228 9.395707 41 42 43 41 H 0.000000 42 H 6.536421 0.000000 43 H 7.011067 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405452167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000002 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2719 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2389 1995. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000984 0.000000035 -0.000000542 2 9 0.000000634 0.000001920 -0.000000464 3 9 0.000001417 -0.000000115 0.000000626 4 8 -0.000000503 -0.000000045 -0.000000129 5 1 -0.000000406 0.000000054 -0.000000322 6 7 0.000000867 -0.000000136 0.000000487 7 7 0.000000128 -0.000000106 0.000000077 8 7 0.000000513 -0.000000385 0.000000444 9 7 -0.000000321 -0.000000236 0.000000077 10 7 -0.000000638 -0.000000641 -0.000000115 11 6 0.000000291 0.000000053 0.000000104 12 6 0.000000852 -0.000000347 0.000000626 13 6 0.000000226 -0.000000693 0.000000302 14 6 0.000000348 0.000000135 0.000000064 15 6 0.000000238 -0.000000018 0.000000089 16 6 0.000000459 0.000000840 -0.000000148 17 6 0.000000644 0.000001469 -0.000000225 18 6 0.000001232 0.000001202 0.000000080 19 6 0.000001428 0.000000860 0.000000297 20 6 0.000001219 0.000000403 0.000000676 21 6 0.000000101 -0.000000285 0.000000171 22 6 -0.000000436 -0.000000155 -0.000000131 23 6 -0.000001227 0.000000094 -0.000000615 24 6 -0.000000655 -0.000000100 -0.000000312 25 6 -0.000000745 -0.000000238 -0.000000272 26 6 -0.000001184 -0.000000117 -0.000000510 27 6 -0.000001185 -0.000000250 -0.000000524 28 6 -0.000000692 -0.000000427 -0.000000153 29 6 -0.000000230 -0.000000545 0.000000076 30 6 -0.000000233 -0.000000421 0.000000066 31 6 -0.000000692 -0.000000441 -0.000000054 32 1 0.000000237 0.000000321 -0.000000043 33 1 0.000001264 -0.000000621 0.000000843 34 1 -0.000000093 0.000000983 -0.000000431 35 1 0.000001548 0.000001558 0.000000124 36 1 0.000000391 -0.000000517 0.000000364 37 1 -0.000001518 0.000000148 -0.000000816 38 1 -0.000001546 0.000000030 -0.000000747 39 1 -0.000001536 -0.000000146 -0.000000660 40 1 0.000000170 -0.000000678 0.000000367 41 1 0.000000134 -0.000000525 0.000000273 42 1 0.000000606 -0.000000884 0.000000642 43 1 -0.000000124 -0.000001034 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000043 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 20 21 22 23 24 25 26 58 DE= -5.28D-11 DEPred=-3.53D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00171 0.00298 0.00353 0.00978 Eigenvalues --- 0.01185 0.01515 0.01544 0.01557 0.01821 Eigenvalues --- 0.01858 0.01934 0.01959 0.02048 0.02107 Eigenvalues --- 0.02124 0.02170 0.02181 0.02195 0.02215 Eigenvalues --- 0.02221 0.02233 0.02240 0.02247 0.02396 Eigenvalues --- 0.02438 0.02527 0.02581 0.02594 0.02631 Eigenvalues --- 0.02877 0.03613 0.04401 0.05331 0.05547 Eigenvalues --- 0.05729 0.05875 0.06543 0.06622 0.07531 Eigenvalues --- 0.08057 0.08585 0.09126 0.10022 0.12520 Eigenvalues --- 0.12987 0.14685 0.15845 0.15911 0.15978 Eigenvalues --- 0.15996 0.16002 0.16009 0.16018 0.16109 Eigenvalues --- 0.16621 0.17662 0.19834 0.20748 0.21266 Eigenvalues --- 0.22038 0.22466 0.22882 0.22945 0.23973 Eigenvalues --- 0.24208 0.24292 0.24404 0.24517 0.24991 Eigenvalues --- 0.25127 0.25857 0.26052 0.27003 0.28092 Eigenvalues --- 0.29335 0.30061 0.30726 0.31938 0.32361 Eigenvalues --- 0.33330 0.34150 0.34435 0.35014 0.35059 Eigenvalues --- 0.35263 0.35345 0.35407 0.35448 0.35476 Eigenvalues --- 0.35561 0.35609 0.35682 0.35826 0.35916 Eigenvalues --- 0.36003 0.36207 0.36938 0.40532 0.42262 Eigenvalues --- 0.42758 0.43860 0.44443 0.46046 0.46492 Eigenvalues --- 0.46948 0.47981 0.48365 0.49426 0.50239 Eigenvalues --- 0.51053 0.51615 0.52237 0.52822 0.53551 Eigenvalues --- 0.54514 0.56389 0.57030 0.59050 0.61185 Eigenvalues --- 0.65015 0.67741 1.35208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.92160983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26880 0.73120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 -0.00000 0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 0.00000 -0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 -0.00000 0.00000 2.28026 A8 1.95484 0.00000 -0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 -0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 -0.00000 0.00000 1.90501 A21 1.97117 0.00000 -0.00000 -0.00000 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3.14183 0.00000 0.00000 -0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 -0.00000 0.00000 0.00916 D2 3.12508 0.00000 0.00000 0.00000 0.00000 3.12509 D3 -0.00778 -0.00000 -0.00000 0.00000 0.00000 -0.00778 D4 3.14013 0.00000 0.00001 -0.00000 0.00001 3.14014 D5 -0.81327 -0.00000 0.00001 -0.00000 0.00000 -0.81327 D6 1.73323 0.00000 0.00001 -0.00001 -0.00000 1.73323 D7 2.95420 -0.00000 0.00001 -0.00001 -0.00000 2.95420 D8 -0.00819 -0.00000 -0.00000 0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 -0.00000 0.00000 3.13400 D10 0.00767 0.00000 0.00000 -0.00000 0.00000 0.00767 D11 -3.13197 0.00000 -0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D13 3.12647 -0.00000 -0.00000 0.00000 -0.00000 3.12646 D14 0.00525 0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 -0.00000 -0.00000 3.13469 D18 -3.12949 0.00000 0.00000 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-0.00001 3.04149 D55 -2.52227 0.00000 -0.00000 -0.00001 -0.00001 -2.52228 D56 0.48998 -0.00000 -0.00000 -0.00001 -0.00001 0.48997 D57 1.18967 0.00000 -0.00000 -0.00001 -0.00002 1.18966 D58 -2.08126 -0.00000 -0.00001 -0.00001 -0.00001 -2.08128 D59 -0.21533 -0.00000 -0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 -0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 -0.00000 0.00000 -0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00001 -0.00001 0.46768 D69 0.48373 -0.00000 -0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 0.00000 -0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 0.00000 0.00000 2.69707 D73 2.76796 -0.00000 0.00000 0.00001 0.00001 2.76797 D74 -0.23982 0.00000 0.00000 0.00000 0.00001 -0.23982 D75 -0.09037 -0.00000 -0.00003 0.00003 -0.00000 -0.09038 D76 3.02406 -0.00000 -0.00003 0.00003 -0.00000 3.02405 D77 1.24878 -0.00000 -0.00003 0.00003 -0.00000 1.24878 D78 -1.91997 -0.00000 -0.00003 0.00003 0.00000 -1.91997 D79 -2.68707 -0.00000 -0.00003 0.00003 -0.00000 -2.68708 D80 0.42736 -0.00000 -0.00003 0.00003 -0.00000 0.42736 D81 0.00528 0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13558 0.00000 0.00001 -0.00001 0.00000 -3.13557 D83 3.13987 -0.00000 -0.00001 0.00000 -0.00001 3.13986 D84 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14028 -0.00000 -0.00005 -0.00001 -0.00006 3.14022 D86 -0.00133 -0.00000 -0.00005 -0.00001 -0.00006 -0.00138 D87 -0.00208 -0.00000 -0.00005 -0.00001 -0.00006 -0.00214 D88 3.13950 -0.00000 -0.00006 -0.00000 -0.00006 3.13944 D89 -3.14154 0.00000 -0.00001 0.00000 -0.00000 -3.14155 D90 0.00015 -0.00000 -0.00001 0.00000 -0.00001 0.00015 D91 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D92 -3.14143 0.00000 -0.00001 -0.00000 -0.00001 -3.14144 D93 -3.14141 0.00000 0.00001 -0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 -0.00000 0.00000 0.00000 0.00001 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000036 0.000004 NO Predicted change in Energy=-2.070362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734456 5.275618 7.319862 2 9 0 -1.123716 7.877730 3.771949 3 9 0 3.834741 9.718650 3.963115 4 8 0 3.139295 5.677174 4.877663 5 1 0 3.376066 5.429667 3.957826 6 7 0 5.317173 7.407702 0.969217 7 7 0 4.494009 6.002652 2.518429 8 7 0 4.996588 7.113342 3.109804 9 7 0 2.017306 7.547419 8.471935 10 7 0 -0.449363 9.374771 15.437107 11 6 0 4.706595 6.229378 1.236532 12 6 0 5.477583 7.936985 2.169237 13 6 0 4.934305 7.259666 4.554737 14 6 0 3.530827 6.986910 5.059494 15 6 0 2.381034 8.044350 4.920953 16 6 0 1.044948 7.519975 4.567171 17 6 0 0.091341 8.347349 4.105517 18 6 0 0.283900 9.777814 4.192977 19 6 0 1.559326 10.217575 4.182308 20 6 0 2.589775 9.395654 4.384933 21 6 0 3.040286 7.614713 6.291617 22 6 0 2.291250 6.927546 7.363602 23 6 0 1.091207 5.481708 8.896193 24 6 0 1.333759 6.743510 9.357615 25 6 0 0.942746 7.293566 10.668698 26 6 0 0.245946 6.522747 11.606117 27 6 0 -0.114218 7.052567 12.832129 28 6 0 0.220530 8.374472 13.142553 29 6 0 0.916318 9.154801 12.215252 30 6 0 1.271351 8.614208 10.991354 31 6 0 -0.150212 8.927972 14.412041 32 1 0 4.411153 5.520668 0.476189 33 1 0 5.924883 8.892590 2.399243 34 1 0 0.837917 6.466499 4.696120 35 1 0 -0.579261 10.398120 4.428297 36 1 0 3.647484 8.419859 6.691299 37 1 0 0.582002 4.666741 9.388062 38 1 0 -0.021388 5.496656 11.382597 39 1 0 -0.653808 6.447329 13.551133 40 1 0 1.175587 10.179249 12.456116 41 1 0 1.810253 9.212279 10.267658 42 1 0 5.279386 8.256030 4.810993 43 1 0 5.595642 6.521790 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951426 5.292620 0.000000 4 O 2.845901 4.923243 4.201615 0.000000 5 H 3.744583 5.125974 4.313442 0.981540 0.000000 6 N 7.596864 7.039978 4.062205 4.797274 4.075820 7 N 5.585469 6.053599 4.041088 2.739922 1.910490 8 N 5.634121 6.203293 2.977525 2.938953 2.485960 9 N 2.562880 5.662596 5.324169 4.204220 5.168006 10 N 9.352100 11.780144 12.252521 11.749576 12.726808 11 C 6.837410 6.567948 4.513248 4.002399 3.132936 12 C 6.900928 6.793331 3.015171 4.232010 3.728548 13 C 4.671337 6.139575 2.757836 2.414668 2.476551 14 C 3.356297 4.910815 2.959191 1.379046 1.913800 15 C 3.720040 3.692052 2.415367 2.486032 2.958762 16 C 3.617992 2.337407 3.603054 2.806886 3.189796 17 C 4.739976 1.344683 3.989209 4.125054 4.395919 18 C 5.670211 2.401867 3.558765 5.043543 5.340709 19 C 5.856437 3.583571 2.339761 4.857475 5.125915 20 C 5.130309 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874097 3.237225 2.400651 3.214615 22 C 1.743788 5.046268 4.662181 2.909038 3.875535 23 C 1.714952 6.074923 7.057897 4.514582 5.441577 24 C 2.543167 6.206876 6.648835 4.946413 5.920720 25 C 3.989188 7.223342 7.694772 6.401065 7.377734 26 C 4.705632 8.067598 9.028218 7.372825 8.335995 27 C 6.079492 9.153515 10.067854 8.703481 9.673114 28 C 6.767466 9.479556 9.956476 9.170769 10.148325 29 C 6.299385 8.779636 8.771139 8.418772 9.386803 30 C 4.984024 7.641895 7.562202 7.035098 8.002602 31 C 8.196991 10.736027 11.210935 10.596834 11.574255 32 H 7.352593 6.859486 5.487618 4.584222 3.633385 33 H 7.406393 7.252380 2.738023 4.923512 4.573564 34 H 3.017615 2.587213 4.482715 2.439740 2.839419 35 H 6.320954 2.660750 4.490154 6.026352 6.368005 36 H 3.733767 5.619685 3.027361 3.327139 4.060393 37 H 2.444654 6.690340 8.095192 5.282463 6.154373 38 H 4.431440 8.050256 9.367160 7.234409 8.165440 39 H 6.775355 9.894408 11.080554 9.497886 10.455001 40 H 7.123134 9.273540 8.911471 9.030935 9.981061 41 H 4.918591 7.251444 6.640951 6.581441 7.521563 42 H 5.267239 6.497879 2.223769 3.351855 3.512670 43 H 4.666096 6.966665 3.798407 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630580 6.149552 0.000000 10 N 15.698475 14.237287 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324103 14 C 4.483131 2.890241 2.442484 3.774874 11.368317 15 C 4.964117 3.795434 3.314839 3.603985 10.971356 16 C 5.586572 4.289013 4.231397 4.024104 11.127836 17 C 6.166736 5.234495 5.155159 4.838888 11.390913 18 C 6.429922 5.897540 5.521059 5.127264 11.275219 19 C 5.686893 5.398744 4.754082 5.073498 11.463666 20 C 4.801850 4.315368 3.553540 4.521867 11.462432 21 C 5.792668 4.353044 3.768610 2.409317 9.945624 22 C 7.090481 5.402154 5.044618 1.299112 8.870251 23 C 9.187230 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251775 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045029 9.752165 3.743095 4.826384 27 C 13.052004 11.345064 10.983971 4.878479 3.505833 28 C 13.232555 11.694450 11.182899 5.072188 2.591202 29 C 12.202179 10.805753 10.184563 4.219985 3.506254 30 C 10.875089 9.433780 8.845836 2.835835 4.827425 31 C 14.591540 13.099018 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226972 2.128932 7.345491 14.520654 34 H 5.902492 4.280713 4.497705 4.100747 11.201961 35 H 7.461619 6.978954 6.604413 5.587456 11.057034 36 H 6.046036 4.896156 4.044030 2.566962 9.704903 37 H 10.040501 8.017500 8.055491 3.346295 7.734352 38 H 11.857100 9.960839 9.809835 4.102908 5.626899 39 H 13.959926 12.182705 11.890832 5.843226 3.488354 40 H 12.521304 11.278897 10.552411 4.848579 3.489119 41 H 10.100297 8.806520 8.111297 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123714 43 H 4.151340 2.778083 2.083250 5.079798 12.381214 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143922 2.696115 1.568246 0.000000 16 C 5.115316 5.056900 3.898078 2.589620 1.478261 17 C 5.832448 5.738396 4.983889 3.819808 2.449376 18 C 6.394701 5.870138 5.300774 4.368356 2.816526 19 C 5.872701 4.960472 4.503156 3.885031 2.437972 20 C 4.941524 3.921283 3.176177 2.672575 1.468643 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617057 2.687349 23 C 8.502967 8.397656 6.064550 4.789326 4.902379 24 C 8.808652 8.382628 6.024781 4.833239 4.740563 25 C 10.211014 9.655029 7.301658 6.185093 5.972346 26 C 11.292110 10.882316 8.499747 7.339221 7.180897 27 C 12.584743 12.072601 9.697715 8.585134 8.354437 28 C 12.902696 12.175454 9.859668 8.844164 8.507142 29 C 11.977337 11.100029 8.855464 7.920876 7.522319 30 C 10.613429 9.796978 7.528748 6.552885 6.197249 31 C 14.299127 13.510751 11.216149 10.236596 9.862491 32 H 1.080591 3.137240 4.464567 4.891986 5.499662 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195349 5.483974 4.174865 2.766701 2.218417 35 H 7.450238 6.917073 6.345493 5.378437 3.813960 36 H 5.972806 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217547 11.003631 8.618977 7.404102 7.349505 39 H 13.432454 13.013861 10.621771 9.482101 9.286589 40 H 12.407602 11.373426 9.224083 8.393343 7.923987 41 H 9.942220 8.981098 6.797784 5.919258 5.502463 42 H 4.148757 2.668323 1.085122 2.174828 2.908151 43 H 3.892997 3.180741 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743270 4.084233 3.662966 2.647670 22 C 3.118375 4.179780 4.712361 4.634721 3.879838 23 C 4.785091 5.671174 6.420943 6.698379 6.157609 24 C 4.861549 5.630314 6.081339 6.237292 5.773995 25 C 6.106581 6.701545 6.967103 7.141657 6.827678 26 C 7.153993 7.720886 8.096390 8.395812 8.117427 27 C 8.358927 8.824538 9.067547 9.361486 9.173699 28 C 8.657194 9.038001 9.059155 9.245290 9.129734 29 C 7.821914 8.191482 8.071244 8.128415 8.010766 30 C 6.520638 6.991308 6.967565 7.001202 6.781866 31 C 10.016602 10.325692 10.263525 10.451461 10.405246 32 H 5.662570 6.310541 6.998001 6.627908 5.797518 33 H 5.513416 6.102367 5.985131 4.898265 3.913948 34 H 1.081342 2.108029 3.394834 3.854220 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397463 4.404469 3.726557 2.718502 37 H 5.621054 6.457005 7.293890 7.672470 7.171127 38 H 7.188944 7.816333 8.373300 8.753851 8.425418 39 H 9.205862 9.663591 9.977299 10.338646 10.160348 40 H 8.326119 8.617654 8.320800 8.282791 8.231522 41 H 5.995426 6.455599 6.288985 6.172931 5.936981 42 H 4.304845 5.236587 5.258578 4.252263 2.951995 43 H 4.680391 5.870078 6.284314 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050968 9.478683 10.911474 33 H 5.010434 6.458293 8.786860 8.609060 9.785830 34 H 2.952022 3.072491 4.321409 4.695969 6.030482 35 H 4.931575 5.375940 6.850085 6.427597 7.134239 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207050 7.351564 43 H 3.058295 4.074053 6.035943 6.088352 7.362429 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247451 13.643398 12.776009 11.401625 33 H 11.073979 12.194324 12.174843 11.023090 9.775338 34 H 6.935535 8.212470 8.681230 7.985641 6.665620 35 H 8.198816 9.057228 8.981819 8.026161 7.048463 36 H 6.270958 7.330053 7.305118 6.205921 4.916732 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632120 9.740529 9.747869 8.641019 7.374924 43 H 8.488661 9.694646 9.918447 8.981499 7.667481 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071463 5.609852 6.085951 0.000000 35 H 10.100523 8.019534 6.977648 4.187812 0.000000 36 H 8.619195 6.900442 4.881780 3.961063 5.186528 37 H 6.628317 9.737200 9.759497 5.031792 7.667888 38 H 4.579089 11.772754 11.295626 6.810872 8.526305 39 H 2.673641 14.052284 13.176613 8.979802 9.941853 40 H 2.673776 13.254808 11.196071 8.609069 8.220297 41 H 4.593491 10.782650 8.885063 6.287033 6.419824 42 H 11.050437 5.198708 2.576512 4.789809 6.249699 43 H 11.273963 4.796801 3.545862 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634306 2.242991 0.000000 39 H 8.333624 4.693493 2.450771 0.000000 40 H 6.514510 6.336643 4.950947 4.298020 0.000000 41 H 4.098010 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882474 10.717473 8.887511 43 H 3.194804 6.906399 8.552409 10.579256 9.395680 41 42 43 41 H 0.000000 42 H 6.536398 0.000000 43 H 7.011033 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637673 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405441332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000044 -0.000031 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2329 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3201 1096. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 0.000000083 -0.000000551 2 9 0.000000631 0.000001930 -0.000000474 3 9 0.000001249 -0.000000148 0.000000667 4 8 -0.000000449 -0.000000010 -0.000000128 5 1 -0.000000399 0.000000048 -0.000000308 6 7 0.000000845 -0.000000165 0.000000595 7 7 0.000000054 -0.000000136 0.000000058 8 7 0.000000508 -0.000000416 0.000000439 9 7 -0.000000287 -0.000000239 -0.000000030 10 7 -0.000000626 -0.000000629 -0.000000159 11 6 0.000000401 0.000000153 0.000000084 12 6 0.000000867 -0.000000358 0.000000460 13 6 0.000000179 -0.000000692 0.000000402 14 6 0.000000125 0.000000021 0.000000088 15 6 0.000000483 0.000000104 0.000000171 16 6 0.000000263 0.000000882 -0.000000231 17 6 0.000000770 0.000001268 -0.000000159 18 6 0.000001342 0.000001463 0.000000033 19 6 0.000001435 0.000000511 0.000000471 20 6 0.000001276 0.000000572 0.000000438 21 6 0.000000123 -0.000000206 0.000000158 22 6 -0.000000432 -0.000000146 -0.000000126 23 6 -0.000001241 0.000000065 -0.000000615 24 6 -0.000000671 -0.000000116 -0.000000274 25 6 -0.000000730 -0.000000231 -0.000000262 26 6 -0.000001203 -0.000000117 -0.000000500 27 6 -0.000001160 -0.000000226 -0.000000493 28 6 -0.000000678 -0.000000393 -0.000000136 29 6 -0.000000262 -0.000000565 0.000000082 30 6 -0.000000231 -0.000000413 0.000000066 31 6 -0.000000708 -0.000000498 -0.000000038 32 1 0.000000216 0.000000327 -0.000000026 33 1 0.000001264 -0.000000637 0.000000858 34 1 -0.000000083 0.000000961 -0.000000451 35 1 0.000001515 0.000001567 0.000000129 36 1 0.000000369 -0.000000558 0.000000394 37 1 -0.000001529 0.000000149 -0.000000795 38 1 -0.000001512 -0.000000002 -0.000000747 39 1 -0.000001499 -0.000000156 -0.000000649 40 1 0.000000129 -0.000000666 0.000000345 41 1 0.000000102 -0.000000511 0.000000242 42 1 0.000000608 -0.000000840 0.000000632 43 1 -0.000000101 -0.000001028 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000653 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 0.000000032 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 59 DE= 2.82D-11 DEPred=-2.07D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00039 0.00196 0.00247 0.00352 0.00964 Eigenvalues --- 0.01213 0.01506 0.01538 0.01561 0.01821 Eigenvalues --- 0.01855 0.01932 0.01961 0.02050 0.02107 Eigenvalues --- 0.02124 0.02169 0.02174 0.02187 0.02216 Eigenvalues --- 0.02221 0.02234 0.02244 0.02248 0.02389 Eigenvalues --- 0.02446 0.02522 0.02557 0.02596 0.02629 Eigenvalues --- 0.02858 0.03630 0.04442 0.05325 0.05552 Eigenvalues --- 0.05728 0.05861 0.06562 0.06638 0.07533 Eigenvalues --- 0.08034 0.08572 0.09164 0.10112 0.12521 Eigenvalues --- 0.13029 0.14652 0.15839 0.15906 0.15973 Eigenvalues --- 0.15995 0.16002 0.16009 0.16018 0.16111 Eigenvalues --- 0.16628 0.17695 0.19823 0.20749 0.21270 Eigenvalues --- 0.22034 0.22400 0.22866 0.22944 0.23975 Eigenvalues --- 0.24211 0.24287 0.24405 0.24502 0.24991 Eigenvalues --- 0.25135 0.25843 0.26046 0.26998 0.28108 Eigenvalues --- 0.29355 0.30037 0.30693 0.31917 0.32357 Eigenvalues --- 0.33332 0.34146 0.34441 0.35014 0.35074 Eigenvalues --- 0.35253 0.35347 0.35412 0.35445 0.35476 Eigenvalues --- 0.35540 0.35608 0.35673 0.35826 0.35912 Eigenvalues --- 0.36002 0.36210 0.36925 0.40523 0.42259 Eigenvalues --- 0.42756 0.43662 0.44275 0.46047 0.46518 Eigenvalues --- 0.46947 0.47975 0.48360 0.49405 0.50298 Eigenvalues --- 0.51089 0.51649 0.52265 0.52729 0.53496 Eigenvalues --- 0.54535 0.56375 0.56981 0.59065 0.61159 Eigenvalues --- 0.65011 0.67648 1.35890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.04492811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56166 0.43834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96356 -0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 0.00000 2.64457 R38 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 -0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 -0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 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2.12016 A59 2.08867 0.00000 0.00000 -0.00000 0.00000 2.08867 A60 2.07435 -0.00000 -0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 0.00000 -0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 -0.00000 0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 -0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 A77 3.14183 0.00000 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2.69707 D73 2.76797 -0.00000 -0.00000 -0.00000 -0.00001 2.76796 D74 -0.23982 0.00000 -0.00000 0.00000 -0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 -0.00001 -0.00001 -0.09038 D76 3.02405 -0.00000 0.00000 -0.00001 -0.00001 3.02405 D77 1.24878 0.00000 0.00000 -0.00001 -0.00001 1.24877 D78 -1.91997 -0.00000 -0.00000 -0.00001 -0.00001 -1.91998 D79 -2.68708 0.00000 0.00000 -0.00001 -0.00001 -2.68708 D80 0.42736 -0.00000 0.00000 -0.00001 -0.00001 0.42735 D81 0.00528 0.00000 0.00000 0.00000 0.00000 0.00529 D82 -3.13557 0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13986 -0.00000 0.00000 -0.00000 0.00000 3.13986 D84 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D85 3.14022 0.00000 0.00003 0.00000 0.00003 3.14025 D86 -0.00138 0.00000 0.00003 0.00000 0.00003 -0.00136 D87 -0.00214 0.00000 0.00003 0.00000 0.00003 -0.00211 D88 3.13944 0.00000 0.00003 0.00000 0.00003 3.13947 D89 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D90 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D93 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D94 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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=-9.348040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734432 5.275625 7.319853 2 9 0 -1.123717 7.877742 3.771934 3 9 0 3.834742 9.718648 3.963107 4 8 0 3.139288 5.677175 4.877662 5 1 0 3.376063 5.429666 3.957826 6 7 0 5.317186 7.407695 0.969224 7 7 0 4.494018 6.002646 2.518435 8 7 0 4.996593 7.113338 3.109810 9 7 0 2.017298 7.547420 8.471933 10 7 0 -0.449342 9.374764 15.437117 11 6 0 4.706609 6.229370 1.236538 12 6 0 5.477590 7.936980 2.169243 13 6 0 4.934302 7.259664 4.554743 14 6 0 3.530822 6.986911 5.059493 15 6 0 2.381032 8.044352 4.920948 16 6 0 1.044945 7.519980 4.567160 17 6 0 0.091340 8.347357 4.105507 18 6 0 0.283902 9.777822 4.192973 19 6 0 1.559329 10.217578 4.182306 20 6 0 2.589777 9.395656 4.384929 21 6 0 3.040277 7.614715 6.291614 22 6 0 2.291236 6.927549 7.363597 23 6 0 1.091187 5.481713 8.896185 24 6 0 1.333749 6.743512 9.357612 25 6 0 0.942743 7.293566 10.668698 26 6 0 0.245968 6.522738 11.606128 27 6 0 -0.114190 7.052556 12.832143 28 6 0 0.220539 8.374469 13.142558 29 6 0 0.916302 9.154806 12.215246 30 6 0 1.271330 8.614214 10.991346 31 6 0 -0.150197 8.927966 14.412049 32 1 0 4.411171 5.520658 0.476195 33 1 0 5.924889 8.892586 2.399250 34 1 0 0.837912 6.466503 4.696104 35 1 0 -0.579258 10.398129 4.428297 36 1 0 3.647474 8.419860 6.691299 37 1 0 0.581977 4.666748 9.388052 38 1 0 -0.021348 5.496640 11.382617 39 1 0 -0.653759 6.447311 13.551156 40 1 0 1.175557 10.179259 12.456104 41 1 0 1.810213 9.212292 10.267642 42 1 0 5.279383 8.256029 4.810998 43 1 0 5.595637 6.521789 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246690 0.000000 3 F 5.951428 5.292617 0.000000 4 O 2.845902 4.923245 4.201615 0.000000 5 H 3.744583 5.125978 4.313442 0.981540 0.000000 6 N 7.596863 7.039983 4.062202 4.797273 4.075819 7 N 5.585471 6.053610 4.041089 2.739922 1.910491 8 N 5.634122 6.203298 2.977525 2.938953 2.485960 9 N 2.562880 5.662603 5.324176 4.204220 5.168006 10 N 9.352100 11.780167 12.252531 11.749575 12.726808 11 C 6.837410 6.567958 4.513247 4.002399 3.132936 12 C 6.900929 6.793334 3.015168 4.232010 3.728547 13 C 4.671339 6.139577 2.757838 2.414668 2.476552 14 C 3.356299 4.910817 2.959192 1.379046 1.913800 15 C 3.720038 3.692053 2.415368 2.486031 2.958762 16 C 3.617988 2.337407 3.603053 2.806887 3.189798 17 C 4.739969 1.344683 3.989207 4.125056 4.395923 18 C 5.670202 2.401868 3.558765 5.043544 5.340713 19 C 5.856429 3.583570 2.339762 4.857474 5.125916 20 C 5.130307 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237230 2.400651 3.214616 22 C 1.743788 5.046267 4.662186 2.909038 3.875536 23 C 1.714952 6.074924 7.057902 4.514583 5.441577 24 C 2.543167 6.206884 6.648841 4.946413 5.920720 25 C 3.989188 7.223356 7.694780 6.401065 7.377735 26 C 4.705632 8.067631 9.028228 7.372824 8.335996 27 C 6.079492 9.153548 10.067865 8.703480 9.673114 28 C 6.767466 9.479576 9.956486 9.170769 10.148325 29 C 6.299385 8.779640 8.771146 8.418772 9.386803 30 C 4.984024 7.641894 7.562208 7.035098 8.002602 31 C 8.196991 10.736049 11.210945 10.596834 11.574255 32 H 7.352593 6.859499 5.487618 4.584222 3.633385 33 H 7.406393 7.252380 2.738018 4.923511 4.573564 34 H 3.017615 2.587213 4.482713 2.439740 2.839418 35 H 6.320942 2.660752 4.490154 6.026352 6.368008 36 H 3.733767 5.619684 3.027368 3.327139 4.060394 37 H 2.444654 6.690340 8.095196 5.282464 6.154374 38 H 4.431440 8.050301 9.367172 7.234408 8.165440 39 H 6.775356 9.894451 11.080567 9.497885 10.455001 40 H 7.123134 9.273534 8.911477 9.030935 9.981061 41 H 4.918591 7.251426 6.640954 6.581441 7.521563 42 H 5.267241 6.497880 2.223772 3.351856 3.512670 43 H 4.666099 6.966667 3.798409 2.601151 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197526 6.630581 6.149551 0.000000 10 N 15.698475 14.237286 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431584 12 C 1.321332 2.197953 1.339556 7.200644 14.602473 13 C 3.608941 2.433207 1.453658 4.892453 12.324096 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964117 3.795437 3.314840 3.603989 10.971363 16 C 5.586573 4.289019 4.231400 4.024111 11.127851 17 C 6.166742 5.234505 5.155164 4.838893 11.390930 18 C 6.429931 5.897552 5.521066 5.127265 11.275232 19 C 5.686901 5.398752 4.754087 5.073498 11.463675 20 C 4.801853 4.315374 3.553543 4.521870 11.462440 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090481 5.402156 5.044618 1.299112 8.870251 23 C 9.187230 7.247505 7.169137 2.303219 7.766135 24 C 9.309885 7.570372 7.251774 1.377656 6.860268 25 C 10.640892 8.983586 8.579217 2.458635 5.385824 26 C 11.817111 10.045028 9.752161 3.743095 4.826384 27 C 13.052004 11.345063 10.983967 4.878479 3.505833 28 C 13.232556 11.694450 11.182896 5.072188 2.591202 29 C 12.202179 10.805753 10.184563 4.219985 3.506254 30 C 10.875089 9.433781 8.845836 2.835835 4.827424 31 C 14.591540 13.099018 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195922 33 H 2.149227 3.226973 2.128932 7.345490 14.520650 34 H 5.902488 4.280714 4.497704 4.100758 11.201980 35 H 7.461631 6.978967 6.604420 5.587453 11.057046 36 H 6.046037 4.896157 4.044031 2.566960 9.704899 37 H 10.040501 8.017501 8.055492 3.346295 7.734353 38 H 11.857100 9.960838 9.809830 4.102908 5.626899 39 H 13.959926 12.182704 11.890827 5.843226 3.488354 40 H 12.521304 11.278898 10.552411 4.848579 3.489119 41 H 10.100297 8.806522 8.111299 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954369 12.123706 43 H 4.151341 2.778082 2.083249 5.079792 12.381200 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611936 1.516220 0.000000 15 C 4.719889 4.143921 2.696114 1.568245 0.000000 16 C 5.115320 5.056900 3.898079 2.589621 1.478262 17 C 5.832458 5.738399 4.983891 3.819809 2.449376 18 C 6.394714 5.870144 5.300776 4.368356 2.816527 19 C 5.872711 4.960476 4.503156 3.885030 2.437971 20 C 4.941530 3.921284 3.176177 2.672575 1.468644 21 C 5.499967 4.799822 2.594246 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617058 2.687349 23 C 8.502968 8.397656 6.064550 4.789326 4.902380 24 C 8.808653 8.382627 6.024778 4.833239 4.740567 25 C 10.211016 9.655027 7.301653 6.185093 5.972351 26 C 11.292111 10.882313 8.499739 7.339220 7.180907 27 C 12.584744 12.072599 9.697707 8.585133 8.354447 28 C 12.902697 12.175452 9.859662 8.844164 8.507149 29 C 11.977338 11.100028 8.855461 7.920876 7.522321 30 C 10.613430 9.796977 7.528747 6.552885 6.197250 31 C 14.299128 13.510749 11.216142 10.236596 9.862499 32 H 1.080591 3.137240 4.464567 4.891987 5.499666 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195348 5.483971 4.174865 2.766702 2.218418 35 H 7.450253 6.917079 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268309 9.315183 7.001916 5.728461 5.882161 38 H 11.217548 11.003628 8.618967 7.404101 7.349519 39 H 13.432455 13.013858 10.621760 9.482100 9.286602 40 H 12.407603 11.373425 9.224083 8.393343 7.923987 41 H 9.942221 8.981098 6.797786 5.919259 5.502458 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647669 22 C 3.118377 4.179779 4.712357 4.634716 3.879838 23 C 4.785094 5.671173 6.420939 6.698375 6.157610 24 C 4.861557 5.630320 6.081341 6.237292 5.773998 25 C 6.106592 6.701555 6.967109 7.141660 6.827683 26 C 7.154014 7.720911 8.096411 8.395826 8.117439 27 C 8.358948 8.824563 9.067568 9.361501 9.173711 28 C 8.657208 9.038015 9.059166 9.245297 9.129742 29 C 7.821919 8.191483 8.071241 8.128412 8.010767 30 C 6.520641 6.991306 6.967558 7.001195 6.781865 31 C 10.016617 10.325708 10.263537 10.451469 10.405254 32 H 5.662576 6.310553 6.998017 6.627920 5.797525 33 H 5.513414 6.102367 5.985134 4.898266 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181642 1.088670 2.160245 3.324095 36 H 3.477773 4.397462 4.404466 3.726552 2.718501 37 H 5.621056 6.457003 7.293886 7.672465 7.171127 38 H 7.188973 7.816368 8.373331 8.753871 8.425434 39 H 9.205889 9.663624 9.977329 10.338666 10.160363 40 H 8.326119 8.617648 8.320789 8.282782 8.231519 41 H 5.995418 6.455582 6.288962 6.172913 5.936973 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050970 9.478685 10.911476 33 H 5.010433 6.458293 8.786860 8.609059 9.785827 34 H 2.952025 3.072496 4.321417 4.695982 6.030498 35 H 4.931569 5.375932 6.850077 6.427594 7.134242 36 H 1.084756 2.125643 4.475358 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207047 7.351560 43 H 3.058294 4.074051 6.035941 6.088346 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643401 12.776011 11.401627 33 H 11.073975 12.194320 12.174840 11.023088 9.775337 34 H 6.935560 8.212496 8.681248 7.985650 6.665627 35 H 8.198836 9.057249 8.981827 8.026152 7.048449 36 H 6.270953 7.330047 7.305114 6.205919 4.916730 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632112 9.740520 9.747863 8.641016 7.374923 43 H 8.488645 9.694629 9.918435 8.981493 7.667477 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071481 5.609852 6.085946 0.000000 35 H 10.100533 8.019552 6.977651 4.187812 0.000000 36 H 8.619191 6.900444 4.881780 3.961066 5.186520 37 H 6.628317 9.737201 9.759496 5.031799 7.667878 38 H 4.579089 11.772759 11.295621 6.810904 8.526337 39 H 2.673641 14.052288 13.176608 8.979833 9.941884 40 H 2.673776 13.254809 11.196070 8.609074 8.220277 41 H 4.593491 10.782651 8.885064 6.287031 6.419792 42 H 11.050430 5.198708 2.576512 4.789808 6.249698 43 H 11.273950 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634299 2.242991 0.000000 39 H 8.333618 4.693493 2.450771 0.000000 40 H 6.514509 6.336643 4.950947 4.298020 0.000000 41 H 4.098012 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882463 10.717462 8.887510 43 H 3.194803 6.906399 8.552388 10.579235 9.395678 41 42 43 41 H 0.000000 42 H 6.536401 0.000000 43 H 7.011037 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4401670871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000031 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2712 91. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000971 0.000000097 -0.000000493 2 9 0.000000644 0.000001923 -0.000000459 3 9 0.000001476 -0.000000036 0.000000669 4 8 -0.000000433 -0.000000049 -0.000000233 5 1 -0.000000395 0.000000099 -0.000000191 6 7 0.000000893 -0.000000071 0.000000385 7 7 0.000000105 0.000000006 0.000000124 8 7 0.000000432 -0.000000451 0.000000335 9 7 -0.000000295 -0.000000218 -0.000000038 10 7 -0.000000713 -0.000000539 0.000000044 11 6 0.000000344 0.000000035 0.000000177 12 6 0.000000865 -0.000000461 0.000000713 13 6 0.000000287 -0.000000662 0.000000276 14 6 0.000000081 -0.000000168 0.000000129 15 6 0.000000432 0.000000280 0.000000048 16 6 0.000000339 0.000000919 -0.000000202 17 6 0.000000797 0.000001402 -0.000000169 18 6 0.000001377 0.000001197 0.000000204 19 6 0.000001490 0.000000837 0.000000399 20 6 0.000000872 0.000000224 0.000000367 21 6 0.000000093 -0.000000237 0.000000171 22 6 -0.000000303 -0.000000179 -0.000000070 23 6 -0.000001125 0.000000026 -0.000000566 24 6 -0.000000752 -0.000000148 -0.000000344 25 6 -0.000000716 -0.000000241 -0.000000264 26 6 -0.000001226 -0.000000140 -0.000000482 27 6 -0.000001168 -0.000000077 -0.000000432 28 6 -0.000000721 -0.000000377 -0.000000054 29 6 -0.000000273 -0.000000606 0.000000226 30 6 -0.000000221 -0.000000399 0.000000089 31 6 -0.000000555 -0.000000677 -0.000000474 32 1 0.000000187 0.000000348 -0.000000053 33 1 0.000001260 -0.000000639 0.000000843 34 1 -0.000000089 0.000000961 -0.000000411 35 1 0.000001519 0.000001572 0.000000054 36 1 0.000000373 -0.000000535 0.000000401 37 1 -0.000001561 0.000000155 -0.000000816 38 1 -0.000001586 0.000000011 -0.000000778 39 1 -0.000001553 -0.000000139 -0.000000718 40 1 0.000000173 -0.000000701 0.000000330 41 1 0.000000151 -0.000000517 0.000000257 42 1 0.000000611 -0.000000829 0.000000647 43 1 -0.000000148 -0.000000999 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000054 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 60 DE= -1.00D-11 DEPred=-9.35D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00019 0.00165 0.00309 0.00393 0.00995 Eigenvalues --- 0.01219 0.01524 0.01557 0.01569 0.01820 Eigenvalues --- 0.01856 0.01926 0.01970 0.02052 0.02109 Eigenvalues --- 0.02124 0.02170 0.02182 0.02194 0.02216 Eigenvalues --- 0.02221 0.02234 0.02248 0.02251 0.02406 Eigenvalues --- 0.02463 0.02524 0.02554 0.02600 0.02626 Eigenvalues --- 0.02890 0.03620 0.04388 0.05347 0.05547 Eigenvalues --- 0.05736 0.05879 0.06564 0.06642 0.07539 Eigenvalues --- 0.08122 0.08565 0.09168 0.10065 0.12498 Eigenvalues --- 0.13061 0.14754 0.15854 0.15916 0.15987 Eigenvalues --- 0.15999 0.16005 0.16011 0.16019 0.16110 Eigenvalues --- 0.16665 0.17679 0.19862 0.20911 0.21291 Eigenvalues --- 0.22039 0.22577 0.22887 0.22955 0.23975 Eigenvalues --- 0.24211 0.24299 0.24420 0.24572 0.24991 Eigenvalues --- 0.25133 0.25864 0.26075 0.27062 0.28128 Eigenvalues --- 0.29369 0.30066 0.30823 0.31934 0.32414 Eigenvalues --- 0.33339 0.34163 0.34440 0.35015 0.35075 Eigenvalues --- 0.35274 0.35347 0.35412 0.35446 0.35476 Eigenvalues --- 0.35563 0.35609 0.35699 0.35829 0.35924 Eigenvalues --- 0.36006 0.36212 0.36921 0.40510 0.42282 Eigenvalues --- 0.42758 0.43959 0.44519 0.46058 0.46528 Eigenvalues --- 0.46946 0.47952 0.48367 0.49435 0.50331 Eigenvalues --- 0.51081 0.51807 0.52276 0.52901 0.53622 Eigenvalues --- 0.54581 0.56400 0.57082 0.59100 0.61199 Eigenvalues --- 0.65013 0.67725 1.36986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.06771354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26856 0.73144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 -0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 -0.00000 0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 0.00000 1.96159 A19 1.87383 0.00000 -0.00000 0.00000 -0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 0.00000 1.90501 A21 1.97117 -0.00000 -0.00000 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2.12748 -0.00000 -0.00000 0.00000 -0.00000 2.12748 A41 2.05333 0.00000 -0.00000 0.00000 -0.00000 2.05333 A42 2.11329 -0.00000 -0.00000 0.00000 -0.00000 2.11329 A43 2.10914 0.00000 0.00000 -0.00000 0.00000 2.10914 A44 2.18932 0.00000 -0.00000 0.00000 -0.00000 2.18932 A45 2.02622 -0.00000 0.00000 0.00000 0.00000 2.02623 A46 2.14630 -0.00000 -0.00000 0.00000 -0.00000 2.14630 A47 1.92971 0.00000 -0.00000 0.00000 0.00000 1.92971 A48 1.94089 0.00000 0.00000 -0.00000 0.00000 1.94089 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19487 -0.00000 -0.00000 0.00000 -0.00000 2.19487 A51 2.09907 0.00000 0.00000 -0.00000 0.00000 2.09907 A52 1.93380 -0.00000 -0.00000 0.00000 -0.00000 1.93380 A53 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10018 A54 2.24918 0.00000 0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 0.00000 0.00000 -0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 0.00000 2.07773 A57 2.21199 -0.00000 -0.00000 0.00000 -0.00000 2.21199 A58 2.12016 0.00000 -0.00000 0.00000 -0.00000 2.12016 A59 2.08867 0.00000 -0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 -0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 -0.00000 0.00000 -0.00000 2.09874 A66 2.09417 0.00000 0.00000 -0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A68 2.09390 -0.00000 -0.00000 0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A71 2.09373 0.00000 0.00000 -0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 -0.00000 0.00000 0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 A77 3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 0.00000 -0.00000 0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 -0.00000 0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 -0.00000 0.00000 -0.00778 D4 3.14014 -0.00000 0.00000 0.00000 0.00000 3.14014 D5 -0.81327 0.00000 -0.00000 -0.00000 -0.00000 -0.81327 D6 1.73323 0.00000 -0.00000 -0.00000 -0.00000 1.73323 D7 2.95420 -0.00000 -0.00000 -0.00000 -0.00000 2.95420 D8 -0.00819 -0.00000 0.00000 0.00000 0.00000 -0.00819 D9 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D10 0.00767 -0.00000 -0.00000 0.00000 -0.00000 0.00767 D11 -3.13197 0.00000 0.00000 -0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D13 3.12646 -0.00000 0.00000 -0.00000 0.00000 3.12646 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D17 3.13469 -0.00000 -0.00000 0.00000 -0.00000 3.13469 D18 -3.12949 0.00000 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0.00000 -0.92322 D37 2.86044 0.00000 0.00000 -0.00000 0.00000 2.86044 D38 1.55187 -0.00000 0.00000 -0.00000 0.00000 1.55187 D39 -0.03801 0.00000 0.00000 -0.00000 0.00000 -0.03801 D40 -2.56365 0.00000 0.00000 -0.00000 0.00000 -2.56365 D41 2.45020 0.00000 -0.00000 0.00000 0.00000 2.45020 D42 -0.07544 0.00000 0.00000 -0.00000 0.00000 -0.07544 D43 0.10062 -0.00000 -0.00000 -0.00000 -0.00000 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 -0.00000 0.00000 -0.00000 -2.36192 D46 0.21152 -0.00000 -0.00000 0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 -0.00000 0.00000 -2.85202 D48 0.30402 -0.00000 0.00000 -0.00000 0.00000 0.30402 D49 -0.25662 0.00000 0.00000 -0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 -0.00000 0.00000 2.89942 D51 2.32271 0.00000 0.00000 -0.00000 0.00000 2.32271 D52 -0.80443 0.00000 0.00000 -0.00000 0.00000 -0.80443 D53 0.02924 -0.00000 -0.00001 0.00001 -0.00000 0.02924 D54 3.04149 0.00000 -0.00000 0.00000 0.00000 3.04149 D55 -2.52227 -0.00000 -0.00001 0.00000 -0.00000 -2.52227 D56 0.48998 0.00000 -0.00000 0.00000 0.00000 0.48998 D57 1.18967 0.00000 -0.00001 0.00001 -0.00000 1.18967 D58 -2.08127 0.00000 -0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 -0.00000 -0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 -0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 0.00000 -0.03842 D63 3.13303 0.00000 -0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 -0.00000 0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 -0.00000 0.00000 -0.00000 0.46768 D69 0.48373 0.00000 -0.00000 0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 0.00000 -0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 -0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 -0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09038 -0.00000 0.00001 -0.00000 0.00000 -0.09038 D76 3.02405 0.00000 0.00001 -0.00000 0.00001 3.02405 D77 1.24877 -0.00000 0.00001 -0.00000 0.00000 1.24878 D78 -1.91998 0.00000 0.00001 -0.00000 0.00000 -1.91998 D79 -2.68708 -0.00000 0.00000 -0.00000 0.00000 -2.68708 D80 0.42735 0.00000 0.00001 -0.00000 0.00000 0.42735 D81 0.00529 0.00000 -0.00000 0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.13986 0.00000 -0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14025 -0.00000 -0.00002 -0.00000 -0.00002 3.14023 D86 -0.00136 -0.00000 -0.00002 -0.00000 -0.00002 -0.00138 D87 -0.00211 -0.00000 -0.00002 -0.00000 -0.00002 -0.00213 D88 3.13947 -0.00000 -0.00002 -0.00000 -0.00002 3.13945 D89 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D90 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D91 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D93 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.681381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734447 5.275621 7.319858 2 9 0 -1.123718 7.877734 3.771944 3 9 0 3.834738 9.718649 3.963106 4 8 0 3.139293 5.677175 4.877663 5 1 0 3.376065 5.429667 3.957826 6 7 0 5.317181 7.407698 0.969220 7 7 0 4.494013 6.002649 2.518432 8 7 0 4.996591 7.113341 3.109807 9 7 0 2.017301 7.547420 8.471933 10 7 0 -0.449354 9.374768 15.437111 11 6 0 4.706603 6.229374 1.236535 12 6 0 5.477588 7.936982 2.169240 13 6 0 4.934303 7.259666 4.554740 14 6 0 3.530825 6.986911 5.059493 15 6 0 2.381033 8.044350 4.920950 16 6 0 1.044946 7.519976 4.567166 17 6 0 0.091339 8.347352 4.105514 18 6 0 0.283899 9.777817 4.192979 19 6 0 1.559325 10.217575 4.182309 20 6 0 2.589774 9.395655 4.384930 21 6 0 3.040281 7.614715 6.291615 22 6 0 2.291243 6.927548 7.363599 23 6 0 1.091199 5.481710 8.896190 24 6 0 1.333754 6.743511 9.357613 25 6 0 0.942745 7.293566 10.668698 26 6 0 0.245952 6.522745 11.606120 27 6 0 -0.114209 7.052564 12.832133 28 6 0 0.220534 8.374471 13.142555 29 6 0 0.916314 9.154802 12.215251 30 6 0 1.271345 8.614210 10.991352 31 6 0 -0.150206 8.927969 14.412044 32 1 0 4.411162 5.520663 0.476192 33 1 0 5.924888 8.892588 2.399246 34 1 0 0.837915 6.466499 4.696111 35 1 0 -0.579261 10.398123 4.428304 36 1 0 3.647478 8.419860 6.691299 37 1 0 0.581994 4.666743 9.388059 38 1 0 -0.021377 5.496652 11.382602 39 1 0 -0.653793 6.447324 13.551140 40 1 0 1.175580 10.179251 12.456114 41 1 0 1.810242 9.212282 10.267654 42 1 0 5.279383 8.256032 4.810994 43 1 0 5.595641 6.521792 5.015362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246694 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744583 5.125977 4.313441 0.981540 0.000000 6 N 7.596864 7.039984 4.062201 4.797274 4.075820 7 N 5.585469 6.053606 4.041086 2.739922 1.910490 8 N 5.634121 6.203298 2.977524 2.938953 2.485960 9 N 2.562880 5.662597 5.324175 4.204220 5.168006 10 N 9.352100 11.780152 12.252530 11.749575 12.726807 11 C 6.837410 6.567955 4.513244 4.002399 3.132936 12 C 6.900929 6.793336 3.015169 4.232010 3.728548 13 C 4.671337 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720039 3.692053 2.415368 2.486031 2.958761 16 C 3.617991 2.337407 3.603053 2.806887 3.189797 17 C 4.739973 1.344683 3.989208 4.125056 4.395922 18 C 5.670206 2.401868 3.558765 5.043544 5.340712 19 C 5.856432 3.583570 2.339762 4.857474 5.125915 20 C 5.130308 4.058308 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046266 4.662186 2.909037 3.875535 23 C 1.714952 6.074922 7.057902 4.514582 5.441576 24 C 2.543167 6.206878 6.648840 4.946413 5.920720 25 C 3.989188 7.223346 7.694778 6.401065 7.377734 26 C 4.705632 8.067608 9.028225 7.372824 8.335995 27 C 6.079492 9.153526 10.067862 8.703480 9.673114 28 C 6.767466 9.479563 9.956484 9.170769 10.148325 29 C 6.299385 8.779639 8.771147 8.418772 9.386803 30 C 4.984024 7.641895 7.562209 7.035097 8.002602 31 C 8.196991 10.736035 11.210944 10.596834 11.574255 32 H 7.352593 6.859495 5.487615 4.584222 3.633385 33 H 7.406394 7.252385 2.738021 4.923513 4.573565 34 H 3.017617 2.587213 4.482714 2.439741 2.839418 35 H 6.320946 2.660752 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027368 3.327139 4.060394 37 H 2.444654 6.690340 8.095196 5.282463 6.154373 38 H 4.431440 8.050269 9.367167 7.234408 8.165439 39 H 6.775356 9.894421 11.080563 9.497885 10.455001 40 H 7.123134 9.273540 8.911479 9.030934 9.981061 41 H 4.918591 7.251440 6.640957 6.581441 7.521563 42 H 5.267240 6.497880 2.223772 3.351856 3.512671 43 H 4.666097 6.966667 3.798409 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197526 6.630580 6.149552 0.000000 10 N 15.698476 14.237286 13.665093 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602475 13 C 3.608941 2.433207 1.453658 4.892454 12.324099 14 C 4.483131 2.890241 2.442484 3.774874 11.368317 15 C 4.964117 3.795434 3.314840 3.603987 10.971360 16 C 5.586574 4.289015 4.231399 4.024107 11.127843 17 C 6.166743 5.234501 5.155164 4.838888 11.390918 18 C 6.429931 5.897547 5.521065 5.127261 11.275221 19 C 5.686900 5.398748 4.754085 5.073495 11.463668 20 C 4.801852 4.315371 3.553542 4.521868 11.462436 21 C 5.792669 4.353045 3.768610 2.409316 9.945624 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247504 7.169137 2.303219 7.766135 24 C 9.309886 7.570371 7.251774 1.377656 6.860268 25 C 10.640892 8.983585 8.579218 2.458635 5.385824 26 C 11.817112 10.045028 9.752164 3.743095 4.826384 27 C 13.052004 11.345063 10.983970 4.878479 3.505833 28 C 13.232556 11.694450 11.182898 5.072188 2.591202 29 C 12.202180 10.805752 10.184563 4.219985 3.506254 30 C 10.875090 9.433780 8.845836 2.835835 4.827424 31 C 14.591540 13.099018 12.550815 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128932 7.345492 14.520654 34 H 5.902490 4.280712 4.497705 4.100753 11.201972 35 H 7.461630 6.978962 6.604419 5.587448 11.057032 36 H 6.046037 4.896156 4.044030 2.566961 9.704901 37 H 10.040501 8.017500 8.055491 3.346295 7.734352 38 H 11.857100 9.960838 9.809833 4.102908 5.626899 39 H 13.959926 12.182704 11.890830 5.843226 3.488354 40 H 12.521305 11.278897 10.552411 4.848579 3.489118 41 H 10.100297 8.806521 8.111297 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954370 12.123710 43 H 4.151341 2.778084 2.083250 5.079795 12.381207 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719887 4.143922 2.696114 1.568245 0.000000 16 C 5.115318 5.056902 3.898078 2.589621 1.478262 17 C 5.832455 5.738401 4.983891 3.819809 2.449376 18 C 6.394710 5.870145 5.300775 4.368356 2.816526 19 C 5.872707 4.960477 4.503156 3.885030 2.437971 20 C 4.941527 3.921285 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594246 1.467274 1.580480 22 C 6.622864 6.176821 3.871144 2.617058 2.687349 23 C 8.502967 8.397656 6.064550 4.789326 4.902379 24 C 8.808652 8.382628 6.024779 4.833239 4.740565 25 C 10.211015 9.655028 7.301655 6.185093 5.972349 26 C 11.292110 10.882315 8.499744 7.339220 7.180901 27 C 12.584743 12.072601 9.697712 8.585133 8.354441 28 C 12.902696 12.175453 9.859665 8.844164 8.507145 29 C 11.977337 11.100029 8.855462 7.920876 7.522322 30 C 10.613430 9.796978 7.528747 6.552885 6.197251 31 C 14.299127 13.510750 11.216145 10.236596 9.862495 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054634 4.431412 34 H 5.195347 5.483973 4.174865 2.766702 2.218418 35 H 7.450249 6.917081 6.345494 5.378436 3.813959 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268309 9.315184 7.001915 5.728460 5.882161 38 H 11.217547 11.003631 8.618973 7.404102 7.349510 39 H 13.432454 13.013860 10.621767 9.482101 9.286594 40 H 12.407602 11.373426 9.224082 8.393343 7.923989 41 H 9.942221 8.981098 6.797783 5.919258 5.502464 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634716 3.879838 23 C 4.785093 5.671172 6.420939 6.698375 6.157610 24 C 4.861553 5.630315 6.081337 6.237290 5.773996 25 C 6.106587 6.701548 6.967103 7.141656 6.827681 26 C 7.154001 7.720892 8.096394 8.395814 8.117432 27 C 8.358935 8.824546 9.067551 9.361489 9.173704 28 C 8.657201 9.038005 9.059156 9.245291 9.129738 29 C 7.821918 8.191483 8.071242 8.128413 8.010768 30 C 6.520642 6.991308 6.967561 7.001198 6.781867 31 C 10.016609 10.325697 10.263527 10.451462 10.405251 32 H 5.662573 6.310548 6.998012 6.627915 5.797520 33 H 5.513418 6.102371 5.985138 4.898270 3.913950 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404465 3.726553 2.718501 37 H 5.621056 6.457004 7.293887 7.672466 7.171128 38 H 7.188954 7.816343 8.373306 8.753854 8.425424 39 H 9.205872 9.663600 9.977305 10.338650 10.160354 40 H 8.326122 8.617653 8.320796 8.282788 8.231523 41 H 5.995427 6.455594 6.288977 6.172924 5.936980 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050969 9.478684 10.911475 33 H 5.010435 6.458294 8.786861 8.609061 9.785830 34 H 2.952024 3.072495 4.321415 4.695977 6.030491 35 H 4.931569 5.375932 6.850077 6.427590 7.134234 36 H 1.084756 2.125643 4.475359 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207049 7.351562 43 H 3.058294 4.074052 6.035941 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643399 12.776010 11.401626 33 H 11.073978 12.194324 12.174843 11.023090 9.775339 34 H 6.935547 8.212483 8.681241 7.985649 6.665627 35 H 8.198815 9.057228 8.981816 8.026153 7.048453 36 H 6.270956 7.330050 7.305116 6.205920 4.916730 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632117 9.740526 9.747866 8.641017 7.374922 43 H 8.488655 9.694639 9.918441 8.981494 7.667477 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071473 5.609850 6.085950 0.000000 35 H 10.100520 8.019546 6.977655 4.187812 0.000000 36 H 8.619193 6.900443 4.881781 3.961066 5.186520 37 H 6.628317 9.737200 9.759497 5.031798 7.667880 38 H 4.579089 11.772755 11.295625 6.810885 8.526308 39 H 2.673641 14.052285 13.176612 8.979816 9.941856 40 H 2.673776 13.254809 11.196072 8.609076 8.220286 41 H 4.593491 10.782651 8.885064 6.287037 6.419809 42 H 11.050434 5.198708 2.576512 4.789808 6.249698 43 H 11.273956 4.796802 3.545862 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634303 2.242991 0.000000 39 H 8.333622 4.693493 2.450771 0.000000 40 H 6.514509 6.336643 4.950947 4.298020 0.000000 41 H 4.098010 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882470 10.717469 8.887509 43 H 3.194803 6.906398 8.552401 10.579247 9.395676 41 42 43 41 H 0.000000 42 H 6.536397 0.000000 43 H 7.011031 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403719667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000020 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2868 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3105 2922. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000991 0.000000118 -0.000000521 2 9 0.000000592 0.000001911 -0.000000480 3 9 0.000001276 -0.000000100 0.000000693 4 8 -0.000000436 -0.000000012 -0.000000200 5 1 -0.000000392 0.000000082 -0.000000235 6 7 0.000000868 -0.000000132 0.000000508 7 7 0.000000051 -0.000000162 0.000000054 8 7 0.000000471 -0.000000394 0.000000435 9 7 -0.000000246 -0.000000241 -0.000000029 10 7 -0.000000658 -0.000000598 -0.000000060 11 6 0.000000396 0.000000132 0.000000122 12 6 0.000000882 -0.000000383 0.000000494 13 6 0.000000200 -0.000000654 0.000000417 14 6 0.000000083 -0.000000093 0.000000138 15 6 0.000000430 0.000000263 0.000000093 16 6 0.000000398 0.000000899 -0.000000173 17 6 0.000000768 0.000001361 -0.000000192 18 6 0.000001258 0.000001254 0.000000130 19 6 0.000001515 0.000000865 0.000000402 20 6 0.000001218 0.000000230 0.000000414 21 6 0.000000117 -0.000000248 0.000000140 22 6 -0.000000323 -0.000000161 -0.000000121 23 6 -0.000001158 0.000000029 -0.000000582 24 6 -0.000000747 -0.000000124 -0.000000286 25 6 -0.000000726 -0.000000230 -0.000000254 26 6 -0.000001177 -0.000000145 -0.000000508 27 6 -0.000001152 -0.000000233 -0.000000462 28 6 -0.000000692 -0.000000418 -0.000000140 29 6 -0.000000239 -0.000000521 0.000000101 30 6 -0.000000258 -0.000000425 0.000000044 31 6 -0.000000669 -0.000000519 -0.000000146 32 1 0.000000212 0.000000339 -0.000000022 33 1 0.000001249 -0.000000644 0.000000864 34 1 -0.000000091 0.000000963 -0.000000429 35 1 0.000001515 0.000001572 0.000000092 36 1 0.000000360 -0.000000554 0.000000390 37 1 -0.000001568 0.000000150 -0.000000812 38 1 -0.000001546 0.000000010 -0.000000752 39 1 -0.000001514 -0.000000156 -0.000000670 40 1 0.000000137 -0.000000672 0.000000335 41 1 0.000000100 -0.000000503 0.000000249 42 1 0.000000606 -0.000000847 0.000000626 43 1 -0.000000123 -0.000001012 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000651 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 0.000000016 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 61 DE= 1.18D-11 DEPred=-1.68D-11 R=-7.03D-01 Trust test=-7.03D-01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00021 0.00196 0.00266 0.00354 0.00953 Eigenvalues --- 0.01241 0.01504 0.01536 0.01565 0.01820 Eigenvalues --- 0.01856 0.01932 0.01964 0.02048 0.02106 Eigenvalues --- 0.02123 0.02170 0.02172 0.02185 0.02216 Eigenvalues --- 0.02221 0.02234 0.02245 0.02251 0.02391 Eigenvalues --- 0.02447 0.02522 0.02562 0.02597 0.02629 Eigenvalues --- 0.02866 0.03637 0.04453 0.05352 0.05585 Eigenvalues --- 0.05745 0.05872 0.06590 0.06649 0.07533 Eigenvalues --- 0.08032 0.08611 0.09157 0.10260 0.12633 Eigenvalues --- 0.12987 0.14663 0.15832 0.15906 0.15963 Eigenvalues --- 0.15996 0.16003 0.16009 0.16018 0.16116 Eigenvalues --- 0.16664 0.17705 0.19825 0.20829 0.21308 Eigenvalues --- 0.22036 0.22368 0.22881 0.22942 0.23970 Eigenvalues --- 0.24238 0.24303 0.24399 0.24494 0.24991 Eigenvalues --- 0.25141 0.25867 0.26060 0.27003 0.28092 Eigenvalues --- 0.29420 0.30032 0.30645 0.31960 0.32348 Eigenvalues --- 0.33329 0.34137 0.34449 0.35015 0.35068 Eigenvalues --- 0.35255 0.35348 0.35406 0.35455 0.35476 Eigenvalues --- 0.35523 0.35609 0.35649 0.35826 0.35910 Eigenvalues --- 0.36000 0.36217 0.36914 0.40538 0.42278 Eigenvalues --- 0.42760 0.43753 0.44296 0.46051 0.46507 Eigenvalues --- 0.46950 0.48061 0.48380 0.49454 0.50229 Eigenvalues --- 0.51139 0.51532 0.52306 0.52710 0.53467 Eigenvalues --- 0.54456 0.56378 0.56964 0.59081 0.61150 Eigenvalues --- 0.65020 0.67673 1.35841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.95274384D-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: 0.80367 0.19633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 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1.79679 0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 0.00000 -0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 -0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 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0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07435 0.00000 -0.00000 0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 0.00000 -0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 0.00000 -0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 -0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 -0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 0.00000 -0.00000 0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 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0.00000 0.00000 2.69707 D73 2.76796 0.00000 -0.00000 0.00000 0.00000 2.76796 D74 -0.23982 -0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 0.00000 -0.00000 0.00000 0.00000 -0.09038 D76 3.02405 -0.00000 -0.00000 0.00000 0.00000 3.02405 D77 1.24878 0.00000 -0.00000 0.00000 0.00000 1.24878 D78 -1.91998 0.00000 -0.00000 0.00000 0.00000 -1.91998 D79 -2.68708 0.00000 -0.00000 0.00000 0.00000 -2.68708 D80 0.42735 0.00000 -0.00000 0.00000 0.00000 0.42735 D81 0.00528 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13986 -0.00000 0.00000 0.00000 0.00000 3.13986 D84 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D85 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D86 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00137 D87 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00212 D88 3.13945 0.00000 0.00000 0.00000 0.00000 3.13946 D89 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D90 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D93 -3.14140 0.00000 -0.00000 0.00000 -0.00000 -3.14140 D94 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.103914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734448 5.275621 7.319859 2 9 0 -1.123716 7.877737 3.771943 3 9 0 3.834742 9.718649 3.963111 4 8 0 3.139292 5.677174 4.877663 5 1 0 3.376065 5.429666 3.957826 6 7 0 5.317177 7.407699 0.969220 7 7 0 4.494013 6.002648 2.518432 8 7 0 4.996590 7.113340 3.109807 9 7 0 2.017302 7.547420 8.471934 10 7 0 -0.449355 9.374768 15.437110 11 6 0 4.706600 6.229374 1.236534 12 6 0 5.477585 7.936983 2.169239 13 6 0 4.934304 7.259664 4.554740 14 6 0 3.530825 6.986910 5.059494 15 6 0 2.381034 8.044350 4.920951 16 6 0 1.044947 7.519977 4.567167 17 6 0 0.091341 8.347353 4.105513 18 6 0 0.283902 9.777818 4.192977 19 6 0 1.559328 10.217577 4.182308 20 6 0 2.589777 9.395655 4.384931 21 6 0 3.040282 7.614714 6.291615 22 6 0 2.291244 6.927547 7.363600 23 6 0 1.091199 5.481710 8.896190 24 6 0 1.333754 6.743511 9.357614 25 6 0 0.942745 7.293566 10.668698 26 6 0 0.245956 6.522743 11.606122 27 6 0 -0.114206 7.052562 12.832135 28 6 0 0.220533 8.374471 13.142555 29 6 0 0.916309 9.154803 12.215249 30 6 0 1.271341 8.614211 10.991350 31 6 0 -0.150207 8.927969 14.412043 32 1 0 4.411159 5.520664 0.476192 33 1 0 5.924885 8.892588 2.399245 34 1 0 0.837915 6.466501 4.696113 35 1 0 -0.579258 10.398125 4.428299 36 1 0 3.647480 8.419859 6.691299 37 1 0 0.581993 4.666743 9.388058 38 1 0 -0.021369 5.496648 11.382606 39 1 0 -0.653786 6.447321 13.551143 40 1 0 1.175572 10.179254 12.456110 41 1 0 1.810234 9.212285 10.267650 42 1 0 5.279385 8.256029 4.810995 43 1 0 5.595640 6.521789 5.015361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246695 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744582 5.125976 4.313442 0.981540 0.000000 6 N 7.596862 7.039979 4.062202 4.797273 4.075819 7 N 5.585469 6.053605 4.041088 2.739922 1.910490 8 N 5.634121 6.203296 2.977525 2.938953 2.485960 9 N 2.562880 5.662598 5.324172 4.204220 5.168005 10 N 9.352100 11.780152 12.252526 11.749575 12.726807 11 C 6.837409 6.567951 4.513247 4.002399 3.132936 12 C 6.900928 6.793331 3.015169 4.232010 3.728548 13 C 4.671337 6.139576 2.757837 2.414668 2.476552 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720039 3.692052 2.415368 2.486031 2.958761 16 C 3.617991 2.337407 3.603053 2.806886 3.189797 17 C 4.739974 1.344683 3.989208 4.125055 4.395921 18 C 5.670208 2.401868 3.558765 5.043544 5.340711 19 C 5.856434 3.583571 2.339762 4.857474 5.125916 20 C 5.130308 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046267 4.662184 2.909037 3.875535 23 C 1.714952 6.074924 7.057900 4.514582 5.441576 24 C 2.543167 6.206879 6.648838 4.946413 5.920720 25 C 3.989188 7.223347 7.694776 6.401064 7.377734 26 C 4.705632 8.067612 9.028223 7.372824 8.335995 27 C 6.079492 9.153529 10.067859 8.703480 9.673114 28 C 6.767466 9.479563 9.956481 9.170769 10.148325 29 C 6.299385 8.779636 8.771143 8.418772 9.386803 30 C 4.984024 7.641893 7.562205 7.035097 8.002602 31 C 8.196991 10.736035 11.210940 10.596834 11.574254 32 H 7.352592 6.859491 5.487617 4.584222 3.633384 33 H 7.406393 7.252379 2.738019 4.923512 4.573564 34 H 3.017617 2.587213 4.482714 2.439741 2.839418 35 H 6.320949 2.660751 4.490154 6.026352 6.368006 36 H 3.733767 5.619684 3.027364 3.327139 4.060393 37 H 2.444654 6.690342 8.095194 5.282463 6.154373 38 H 4.431440 8.050276 9.367165 7.234408 8.165439 39 H 6.775356 9.894426 11.080561 9.497885 10.455001 40 H 7.123134 9.273535 8.911474 9.030934 9.981061 41 H 4.918591 7.251434 6.640953 6.581441 7.521563 42 H 5.267240 6.497880 2.223771 3.351856 3.512670 43 H 4.666096 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698474 14.237287 13.665094 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602474 13 C 3.608941 2.433207 1.453658 4.892455 12.324100 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964115 3.795435 3.314839 3.603987 10.971359 16 C 5.586571 4.289016 4.231399 4.024107 11.127842 17 C 6.166737 5.234500 5.155162 4.838889 11.390918 18 C 6.429925 5.897546 5.521063 5.127263 11.275222 19 C 5.686895 5.398748 4.754084 5.073496 11.463668 20 C 4.801850 4.315371 3.553541 4.521868 11.462435 21 C 5.792668 4.353045 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045028 9.752163 3.743095 4.826384 27 C 13.052003 11.345064 10.983970 4.878479 3.505833 28 C 13.232555 11.694450 11.182898 5.072188 2.591202 29 C 12.202179 10.805753 10.184563 4.219985 3.506254 30 C 10.875088 9.433781 8.845836 2.835835 4.827424 31 C 14.591539 13.099018 12.550815 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520653 34 H 5.902488 4.280713 4.497705 4.100752 11.201969 35 H 7.461623 6.978961 6.604417 5.587453 11.057036 36 H 6.046036 4.896157 4.044030 2.566961 9.704902 37 H 10.040500 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960838 9.809833 4.102908 5.626899 39 H 13.959925 12.182704 11.890830 5.843226 3.488354 40 H 12.521304 11.278898 10.552412 4.848579 3.489118 41 H 10.100296 8.806521 8.111298 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123711 43 H 4.151341 2.778083 2.083250 5.079796 12.381209 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143920 2.696114 1.568246 0.000000 16 C 5.115317 5.056899 3.898078 2.589621 1.478262 17 C 5.832452 5.738396 4.983891 3.819809 2.449376 18 C 6.394707 5.870140 5.300775 4.368356 2.816526 19 C 5.872705 4.960473 4.503156 3.885030 2.437972 20 C 4.941526 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064550 4.789326 4.902379 24 C 8.808652 8.382627 6.024780 4.833239 4.740565 25 C 10.211014 9.655028 7.301656 6.185093 5.972348 26 C 11.292110 10.882314 8.499744 7.339220 7.180902 27 C 12.584743 12.072600 9.697712 8.585133 8.354441 28 C 12.902696 12.175453 9.859665 8.844164 8.507145 29 C 11.977337 11.100028 8.855463 7.920876 7.522320 30 C 10.613429 9.796977 7.528748 6.552885 6.197249 31 C 14.299127 13.510749 11.216146 10.236596 9.862494 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195347 5.483971 4.174865 2.766702 2.218418 35 H 7.450245 6.917075 6.345494 5.378437 3.813960 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217547 11.003629 8.618972 7.404102 7.349511 39 H 13.432454 13.013859 10.621766 9.482101 9.286595 40 H 12.407602 11.373425 9.224084 8.393343 7.923987 41 H 9.942220 8.981098 6.797785 5.919258 5.502461 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084231 3.662963 2.647669 22 C 3.118376 4.179779 4.712358 4.634718 3.879838 23 C 4.785093 5.671174 6.420941 6.698377 6.157610 24 C 4.861553 5.630316 6.081339 6.237291 5.773996 25 C 6.106586 6.701548 6.967105 7.141657 6.827680 26 C 7.154002 7.720896 8.096398 8.395817 8.117432 27 C 8.358936 8.824548 9.067555 9.361492 9.173704 28 C 8.657199 9.038006 9.059158 9.245292 9.129737 29 C 7.821915 8.191481 8.071241 8.128412 8.010766 30 C 6.520639 6.991306 6.967560 7.001197 6.781865 31 C 10.016608 10.325697 10.263528 10.451463 10.405249 32 H 5.662571 6.310545 6.998008 6.627913 5.797520 33 H 5.513414 6.102366 5.985131 4.898264 3.913946 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404467 3.726554 2.718501 37 H 5.621056 6.457005 7.293889 7.672468 7.171128 38 H 7.188957 7.816349 8.373313 8.753859 8.425425 39 H 9.205874 9.663605 9.977311 10.338654 10.160355 40 H 8.326118 8.617649 8.320793 8.282785 8.231520 41 H 5.995422 6.455590 6.288973 6.172921 5.936977 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050968 9.478683 10.911474 33 H 5.010433 6.458293 8.786859 8.609059 9.785828 34 H 2.952024 3.072494 4.321414 4.695975 6.030489 35 H 4.931572 5.375936 6.850081 6.427594 7.134238 36 H 1.084756 2.125643 4.475359 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207049 7.351562 43 H 3.058295 4.074052 6.035942 6.088349 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643398 12.776009 11.401625 33 H 11.073977 12.194322 12.174842 11.023089 9.775338 34 H 6.935546 8.212482 8.681238 7.985645 6.665623 35 H 8.198823 9.057235 8.981820 8.026154 7.048454 36 H 6.270956 7.330050 7.305116 6.205920 4.916731 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632116 9.740526 9.747867 8.641018 7.374924 43 H 8.488654 9.694639 9.918442 8.981497 7.667480 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071471 5.609850 6.085948 0.000000 35 H 10.100524 8.019542 6.977648 4.187812 0.000000 36 H 8.619193 6.900443 4.881780 3.961065 5.186523 37 H 6.628317 9.737200 9.759496 5.031797 7.667884 38 H 4.579088 11.772755 11.295624 6.810887 8.526318 39 H 2.673641 14.052285 13.176610 8.979816 9.941865 40 H 2.673776 13.254808 11.196071 8.609071 8.220285 41 H 4.593491 10.782650 8.885063 6.287032 6.419806 42 H 11.050435 5.198708 2.576512 4.789809 6.249699 43 H 11.273957 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634303 2.242991 0.000000 39 H 8.333621 4.693493 2.450771 0.000000 40 H 6.514510 6.336643 4.950947 4.298020 0.000000 41 H 4.098011 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882469 10.717469 8.887511 43 H 3.194804 6.906398 8.552399 10.579246 9.395680 41 42 43 41 H 0.000000 42 H 6.536400 0.000000 43 H 7.011035 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404393608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000119 -0.000000516 2 9 0.000000588 0.000001914 -0.000000481 3 9 0.000001175 -0.000000139 0.000000687 4 8 -0.000000429 -0.000000027 -0.000000208 5 1 -0.000000389 0.000000080 -0.000000230 6 7 0.000000889 -0.000000176 0.000000571 7 7 -0.000000016 -0.000000178 0.000000020 8 7 0.000000455 -0.000000361 0.000000447 9 7 -0.000000260 -0.000000231 -0.000000082 10 7 -0.000000655 -0.000000594 -0.000000066 11 6 0.000000424 0.000000160 0.000000108 12 6 0.000000918 -0.000000382 0.000000425 13 6 0.000000195 -0.000000660 0.000000456 14 6 0.000000034 -0.000000069 0.000000110 15 6 0.000000465 0.000000261 0.000000113 16 6 0.000000382 0.000000933 -0.000000201 17 6 0.000000772 0.000001244 -0.000000166 18 6 0.000001222 0.000001319 0.000000085 19 6 0.000001548 0.000000815 0.000000407 20 6 0.000001360 0.000000287 0.000000436 21 6 0.000000107 -0.000000229 0.000000171 22 6 -0.000000337 -0.000000144 -0.000000136 23 6 -0.000001162 0.000000027 -0.000000598 24 6 -0.000000733 -0.000000136 -0.000000253 25 6 -0.000000717 -0.000000224 -0.000000251 26 6 -0.000001206 -0.000000139 -0.000000510 27 6 -0.000001173 -0.000000177 -0.000000461 28 6 -0.000000696 -0.000000412 -0.000000128 29 6 -0.000000231 -0.000000552 0.000000141 30 6 -0.000000231 -0.000000429 0.000000064 31 6 -0.000000656 -0.000000547 -0.000000182 32 1 0.000000211 0.000000338 -0.000000015 33 1 0.000001249 -0.000000642 0.000000876 34 1 -0.000000094 0.000000967 -0.000000446 35 1 0.000001507 0.000001582 0.000000134 36 1 0.000000355 -0.000000562 0.000000393 37 1 -0.000001567 0.000000147 -0.000000805 38 1 -0.000001571 0.000000014 -0.000000768 39 1 -0.000001535 -0.000000148 -0.000000686 40 1 0.000000159 -0.000000684 0.000000341 41 1 0.000000126 -0.000000510 0.000000254 42 1 0.000000606 -0.000000839 0.000000618 43 1 -0.000000111 -0.000001015 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000034 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 62 DE= -1.82D-12 DEPred=-1.10D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00023 0.00136 0.00304 0.00372 0.00983 Eigenvalues --- 0.01212 0.01528 0.01535 0.01563 0.01820 Eigenvalues --- 0.01856 0.01930 0.01966 0.02050 0.02110 Eigenvalues --- 0.02124 0.02170 0.02180 0.02190 0.02216 Eigenvalues --- 0.02221 0.02234 0.02246 0.02250 0.02399 Eigenvalues --- 0.02450 0.02521 0.02558 0.02601 0.02631 Eigenvalues --- 0.02850 0.03631 0.04444 0.05347 0.05564 Eigenvalues --- 0.05736 0.05854 0.06578 0.06630 0.07539 Eigenvalues --- 0.08072 0.08463 0.09174 0.10072 0.12477 Eigenvalues --- 0.13064 0.14621 0.15850 0.15918 0.15980 Eigenvalues --- 0.15995 0.16002 0.16007 0.16019 0.16107 Eigenvalues --- 0.16659 0.17670 0.19836 0.20908 0.21277 Eigenvalues --- 0.22037 0.22503 0.22881 0.22957 0.23978 Eigenvalues --- 0.24182 0.24313 0.24410 0.24561 0.24991 Eigenvalues --- 0.25132 0.25835 0.26072 0.27073 0.28101 Eigenvalues --- 0.29314 0.30035 0.30766 0.31910 0.32397 Eigenvalues --- 0.33344 0.34160 0.34428 0.35016 0.35072 Eigenvalues --- 0.35241 0.35349 0.35415 0.35438 0.35477 Eigenvalues --- 0.35541 0.35610 0.35672 0.35830 0.35919 Eigenvalues --- 0.36004 0.36221 0.36931 0.40536 0.42281 Eigenvalues --- 0.42755 0.43615 0.44405 0.46048 0.46450 Eigenvalues --- 0.46947 0.47948 0.48348 0.49376 0.50333 Eigenvalues --- 0.51099 0.51652 0.52341 0.52876 0.53645 Eigenvalues --- 0.54558 0.56404 0.57091 0.59095 0.61179 Eigenvalues --- 0.65020 0.67674 1.36270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.06345870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35417 0.64583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 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-0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 -0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 -0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 0.00000 -0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 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2.12016 A59 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 -0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 -0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 0.00000 2.09874 A66 2.09417 0.00000 -0.00000 0.00000 -0.00000 2.09417 A67 2.09403 0.00000 -0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 -0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 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0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00001 -2.52227 D56 0.48997 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00000 0.00001 1.18967 D58 -2.08127 -0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 -0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 -0.00000 -0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 -0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09038 -0.00000 -0.00000 -0.00000 -0.00000 -0.09038 D76 3.02405 -0.00000 -0.00000 -0.00000 -0.00000 3.02405 D77 1.24878 -0.00000 -0.00000 -0.00000 -0.00000 1.24877 D78 -1.91998 -0.00000 -0.00000 -0.00000 -0.00001 -1.91998 D79 -2.68708 -0.00000 -0.00000 -0.00000 -0.00000 -2.68708 D80 0.42735 -0.00000 -0.00000 -0.00000 -0.00000 0.42735 D81 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13986 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D85 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D86 -0.00137 -0.00000 -0.00000 -0.00000 -0.00000 -0.00137 D87 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D88 3.13946 -0.00000 -0.00000 -0.00000 -0.00000 3.13945 D89 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D90 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.017691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734440 5.275625 7.319855 2 9 0 -1.123720 7.877733 3.771940 3 9 0 3.834735 9.718649 3.963101 4 8 0 3.139292 5.677176 4.877664 5 1 0 3.376066 5.429667 3.957828 6 7 0 5.317188 7.407695 0.969223 7 7 0 4.494018 6.002648 2.518435 8 7 0 4.996593 7.113341 3.109810 9 7 0 2.017298 7.547422 8.471932 10 7 0 -0.449343 9.374764 15.437116 11 6 0 4.706610 6.229371 1.236538 12 6 0 5.477591 7.936981 2.169242 13 6 0 4.934302 7.259668 4.554742 14 6 0 3.530823 6.986913 5.059493 15 6 0 2.381030 8.044350 4.920947 16 6 0 1.044944 7.519975 4.567162 17 6 0 0.091336 8.347351 4.105510 18 6 0 0.283896 9.777816 4.192976 19 6 0 1.559322 10.217575 4.182306 20 6 0 2.589772 9.395655 4.384926 21 6 0 3.040277 7.614717 6.291614 22 6 0 2.291239 6.927550 7.363597 23 6 0 1.091193 5.481712 8.896187 24 6 0 1.333751 6.743513 9.357612 25 6 0 0.942744 7.293567 10.668698 26 6 0 0.245952 6.522745 11.606120 27 6 0 -0.114207 7.052563 12.832134 28 6 0 0.220539 8.374469 13.142558 29 6 0 0.916318 9.154801 12.215253 30 6 0 1.271346 8.614209 10.991353 31 6 0 -0.150198 8.927966 14.412048 32 1 0 4.411172 5.520658 0.476196 33 1 0 5.924890 8.892587 2.399247 34 1 0 0.837914 6.466499 4.696106 35 1 0 -0.579264 10.398122 4.428302 36 1 0 3.647473 8.419863 6.691298 37 1 0 0.581987 4.666746 9.388056 38 1 0 -0.021379 5.496652 11.382602 39 1 0 -0.653790 6.447322 13.551141 40 1 0 1.175586 10.179249 12.456117 41 1 0 1.810243 9.212282 10.267654 42 1 0 5.279381 8.256035 4.810996 43 1 0 5.595639 6.521796 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246690 0.000000 3 F 5.951429 5.292616 0.000000 4 O 2.845901 4.923246 4.201615 0.000000 5 H 3.744582 5.125979 4.313440 0.981540 0.000000 6 N 7.596864 7.039990 4.062201 4.797274 4.075820 7 N 5.585469 6.053610 4.041086 2.739922 1.910490 8 N 5.634122 6.203301 2.977524 2.938953 2.485960 9 N 2.562880 5.662599 5.324178 4.204219 5.168005 10 N 9.352100 11.780162 12.252535 11.749574 12.726807 11 C 6.837410 6.567961 4.513244 4.002399 3.132936 12 C 6.900929 6.793340 3.015169 4.232011 3.728548 13 C 4.671338 6.139578 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720038 3.692053 2.415368 2.486031 2.958761 16 C 3.617988 2.337408 3.603052 2.806887 3.189797 17 C 4.739969 1.344683 3.989207 4.125056 4.395923 18 C 5.670201 2.401868 3.558764 5.043545 5.340713 19 C 5.856428 3.583570 2.339762 4.857474 5.125916 20 C 5.130307 4.058308 1.353586 3.791022 4.065677 21 C 2.869468 4.874095 3.237231 2.400651 3.214616 22 C 1.743788 5.046266 4.662187 2.909037 3.875535 23 C 1.714952 6.074921 7.057903 4.514582 5.441576 24 C 2.543167 6.206879 6.648843 4.946412 5.920719 25 C 3.989188 7.223350 7.694782 6.401064 7.377734 26 C 4.705632 8.067612 9.028228 7.372824 8.335995 27 C 6.079492 9.153532 10.067866 8.703480 9.673113 28 C 6.767466 9.479570 9.956489 9.170768 10.148324 29 C 6.299385 8.779646 8.771151 8.418771 9.386802 30 C 4.984024 7.641902 7.562214 7.035097 8.002602 31 C 8.196991 10.736044 11.210949 10.596833 11.574254 32 H 7.352592 6.859502 5.487614 4.584222 3.633385 33 H 7.406394 7.252387 2.738022 4.923513 4.573565 34 H 3.017615 2.587214 4.482713 2.439741 2.839417 35 H 6.320940 2.660752 4.490154 6.026352 6.368008 36 H 3.733767 5.619683 3.027370 3.327139 4.060394 37 H 2.444654 6.690338 8.095197 5.282463 6.154373 38 H 4.431440 8.050272 9.367170 7.234408 8.165439 39 H 6.775356 9.894427 11.080566 9.497885 10.455000 40 H 7.123134 9.273549 8.911484 9.030934 9.981060 41 H 4.918591 7.251446 6.640962 6.581440 7.521562 42 H 5.267241 6.497880 2.223773 3.351856 3.512671 43 H 4.666098 6.966668 3.798410 2.601151 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197527 6.630580 6.149552 0.000000 10 N 15.698476 14.237286 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602474 13 C 3.608941 2.433207 1.453658 4.892453 12.324096 14 C 4.483131 2.890242 2.442485 3.774874 11.368316 15 C 4.964119 3.795435 3.314840 3.603989 10.971364 16 C 5.586576 4.289017 4.231401 4.024110 11.127850 17 C 6.166747 5.234505 5.155166 4.838890 11.390926 18 C 6.429937 5.897552 5.521068 5.127262 11.275228 19 C 5.686905 5.398751 4.754088 5.073495 11.463673 20 C 4.801855 4.315372 3.553543 4.521870 11.462441 21 C 5.792669 4.353045 3.768611 2.409316 9.945624 22 C 7.090482 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247504 7.169137 2.303219 7.766135 24 C 9.309886 7.570371 7.251774 1.377656 6.860268 25 C 10.640893 8.983585 8.579217 2.458635 5.385824 26 C 11.817112 10.045028 9.752163 3.743095 4.826384 27 C 13.052005 11.345063 10.983969 4.878479 3.505833 28 C 13.232557 11.694449 11.182897 5.072188 2.591202 29 C 12.202181 10.805752 10.184562 4.219985 3.506254 30 C 10.875091 9.433780 8.845835 2.835835 4.827424 31 C 14.591541 13.099017 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345492 14.520653 34 H 5.902491 4.280713 4.497705 4.100757 11.201979 35 H 7.461637 6.978966 6.604422 5.587448 11.057040 36 H 6.046038 4.896157 4.044031 2.566960 9.704899 37 H 10.040501 8.017500 8.055491 3.346295 7.734352 38 H 11.857101 9.960838 9.809833 4.102908 5.626899 39 H 13.959927 12.182704 11.890829 5.843226 3.488354 40 H 12.521306 11.278896 10.552410 4.848579 3.489118 41 H 10.100298 8.806520 8.111296 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954369 12.123707 43 H 4.151340 2.778084 2.083250 5.079792 12.381200 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611937 1.516220 0.000000 15 C 4.719888 4.143923 2.696114 1.568245 0.000000 16 C 5.115321 5.056904 3.898079 2.589621 1.478262 17 C 5.832460 5.738404 4.983892 3.819809 2.449376 18 C 6.394716 5.870149 5.300776 4.368356 2.816526 19 C 5.872712 4.960481 4.503156 3.885029 2.437971 20 C 4.941529 3.921286 3.176177 2.672575 1.468644 21 C 5.499967 4.799823 2.594246 1.467274 1.580480 22 C 6.622864 6.176822 3.871144 2.617057 2.687349 23 C 8.502968 8.397656 6.064550 4.789326 4.902380 24 C 8.808653 8.382628 6.024778 4.833239 4.740566 25 C 10.211015 9.655029 7.301653 6.185092 5.972351 26 C 11.292111 10.882315 8.499742 7.339220 7.180903 27 C 12.584744 12.072601 9.697709 8.585133 8.354444 28 C 12.902697 12.175453 9.859662 8.844164 8.507149 29 C 11.977338 11.100029 8.855459 7.920876 7.522325 30 C 10.613430 9.796978 7.528744 6.552884 6.197254 31 C 14.299128 13.510750 11.216142 10.236595 9.862499 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054635 4.431413 34 H 5.195348 5.483974 4.174865 2.766702 2.218418 35 H 7.450256 6.917085 6.345494 5.378435 3.813959 36 H 5.972808 4.902193 2.750792 2.174797 2.208852 37 H 9.268309 9.315184 7.001915 5.728460 5.882161 38 H 11.217547 11.003631 8.618972 7.404102 7.349511 39 H 13.432455 13.013860 10.621764 9.482101 9.286597 40 H 12.407603 11.373426 9.224079 8.393343 7.923993 41 H 9.942222 8.981098 6.797781 5.919258 5.502467 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743267 4.084228 3.662960 2.647669 22 C 3.118376 4.179777 4.712355 4.634715 3.879838 23 C 4.785093 5.671171 6.420937 6.698374 6.157610 24 C 4.861555 5.630317 6.081337 6.237290 5.773998 25 C 6.106591 6.701551 6.967105 7.141657 6.827683 26 C 7.154005 7.720896 8.096396 8.395815 8.117434 27 C 8.358940 8.824551 9.067555 9.361492 9.173707 28 C 8.657206 9.038012 9.059161 9.245295 9.129742 29 C 7.821924 8.191489 8.071247 8.128418 8.010772 30 C 6.520647 6.991313 6.967565 7.001202 6.781871 31 C 10.016616 10.325704 10.263533 10.451467 10.405255 32 H 5.662575 6.310554 6.998019 6.627921 5.797523 33 H 5.513419 6.102374 5.985141 4.898273 3.913951 34 H 1.081342 2.108029 3.394835 3.854217 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324096 36 H 3.477773 4.397461 4.404463 3.726551 2.718501 37 H 5.621055 6.457002 7.293884 7.672464 7.171128 38 H 7.188957 7.816345 8.373307 8.753855 8.425425 39 H 9.205877 9.663605 9.977309 10.338653 10.160357 40 H 8.326129 8.617661 8.320802 8.282793 8.231528 41 H 5.995432 6.455600 6.288981 6.172928 5.936984 42 H 4.304845 5.236588 5.258578 4.252262 2.951993 43 H 4.680392 5.870080 6.284315 5.535760 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702741 4.228292 32 H 6.331155 7.342327 9.050969 9.478684 10.911475 33 H 5.010435 6.458294 8.786861 8.609061 9.785830 34 H 2.952025 3.072496 4.321416 4.695981 6.030496 35 H 4.931567 5.375930 6.850073 6.427589 7.134235 36 H 1.084756 2.125643 4.475359 3.908029 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207048 7.351560 43 H 3.058294 4.074050 6.035941 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776011 11.401627 33 H 11.073978 12.194323 12.174843 11.023090 9.775339 34 H 6.935552 8.212489 8.681247 7.985655 6.665633 35 H 8.198817 9.057232 8.981821 8.026159 7.048457 36 H 6.270955 7.330049 7.305114 6.205918 4.916729 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632115 9.740524 9.747863 8.641014 7.374920 43 H 8.488651 9.694634 9.918435 8.981488 7.667472 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071481 5.609851 6.085950 0.000000 35 H 10.100527 8.019554 6.977659 4.187812 0.000000 36 H 8.619191 6.900444 4.881782 3.961066 5.186518 37 H 6.628317 9.737200 9.759497 5.031799 7.667876 38 H 4.579088 11.772756 11.295625 6.810890 8.526308 39 H 2.673641 14.052286 13.176612 8.979822 9.941859 40 H 2.673776 13.254810 11.196071 8.609083 8.220293 41 H 4.593491 10.782652 8.885064 6.287043 6.419813 42 H 11.050431 5.198708 2.576512 4.789808 6.249697 43 H 11.273949 4.796802 3.545862 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634303 2.242991 0.000000 39 H 8.333620 4.693493 2.450771 0.000000 40 H 6.514507 6.336643 4.950947 4.298020 0.000000 41 H 4.098008 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882469 10.717467 8.887506 43 H 3.194802 6.906398 8.552397 10.579242 9.395670 41 42 43 41 H 0.000000 42 H 6.536395 0.000000 43 H 7.011025 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402223164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000003 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2840 1778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 760. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000994 0.000000061 -0.000000511 2 9 0.000000624 0.000001905 -0.000000468 3 9 0.000001369 -0.000000074 0.000000697 4 8 -0.000000442 -0.000000018 -0.000000233 5 1 -0.000000388 0.000000086 -0.000000204 6 7 0.000000847 -0.000000075 0.000000409 7 7 0.000000137 -0.000000054 0.000000083 8 7 0.000000439 -0.000000405 0.000000334 9 7 -0.000000315 -0.000000242 0.000000003 10 7 -0.000000647 -0.000000652 -0.000000203 11 6 0.000000322 0.000000041 0.000000176 12 6 0.000000897 -0.000000449 0.000000703 13 6 0.000000250 -0.000000661 0.000000340 14 6 0.000000101 -0.000000175 0.000000085 15 6 0.000000481 0.000000281 0.000000092 16 6 0.000000344 0.000000892 -0.000000176 17 6 0.000000757 0.000001458 -0.000000186 18 6 0.000001355 0.000001183 0.000000134 19 6 0.000001454 0.000000818 0.000000390 20 6 0.000001050 0.000000303 0.000000416 21 6 0.000000117 -0.000000251 0.000000147 22 6 -0.000000334 -0.000000157 -0.000000070 23 6 -0.000001130 0.000000075 -0.000000572 24 6 -0.000000721 -0.000000126 -0.000000311 25 6 -0.000000713 -0.000000233 -0.000000252 26 6 -0.000001140 -0.000000133 -0.000000538 27 6 -0.000001163 -0.000000279 -0.000000481 28 6 -0.000000695 -0.000000452 -0.000000196 29 6 -0.000000222 -0.000000481 0.000000058 30 6 -0.000000263 -0.000000472 0.000000024 31 6 -0.000000710 -0.000000408 0.000000102 32 1 0.000000197 0.000000342 -0.000000055 33 1 0.000001247 -0.000000625 0.000000848 34 1 -0.000000099 0.000000945 -0.000000415 35 1 0.000001532 0.000001573 0.000000072 36 1 0.000000373 -0.000000532 0.000000399 37 1 -0.000001563 0.000000156 -0.000000826 38 1 -0.000001541 0.000000009 -0.000000743 39 1 -0.000001520 -0.000000155 -0.000000656 40 1 0.000000123 -0.000000659 0.000000341 41 1 0.000000096 -0.000000499 0.000000253 42 1 0.000000608 -0.000000845 0.000000633 43 1 -0.000000122 -0.000001013 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000035 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 63 DE= -4.73D-11 DEPred=-4.02D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00034 0.00173 0.00231 0.00349 0.00961 Eigenvalues --- 0.01208 0.01498 0.01544 0.01563 0.01820 Eigenvalues --- 0.01856 0.01929 0.01969 0.02048 0.02108 Eigenvalues --- 0.02123 0.02170 0.02177 0.02185 0.02216 Eigenvalues --- 0.02222 0.02234 0.02245 0.02251 0.02392 Eigenvalues --- 0.02452 0.02521 0.02554 0.02597 0.02626 Eigenvalues --- 0.02870 0.03635 0.04491 0.05347 0.05550 Eigenvalues --- 0.05749 0.05873 0.06574 0.06654 0.07534 Eigenvalues --- 0.07995 0.08575 0.09112 0.09998 0.12498 Eigenvalues --- 0.12985 0.14630 0.15831 0.15910 0.15951 Eigenvalues --- 0.15995 0.16002 0.16009 0.16019 0.16109 Eigenvalues --- 0.16663 0.17655 0.19809 0.20805 0.21287 Eigenvalues --- 0.22036 0.22430 0.22866 0.22939 0.23961 Eigenvalues --- 0.24226 0.24298 0.24409 0.24510 0.24990 Eigenvalues --- 0.25139 0.25864 0.26065 0.27026 0.28143 Eigenvalues --- 0.29357 0.30039 0.30733 0.31960 0.32306 Eigenvalues --- 0.33324 0.34167 0.34442 0.35014 0.35057 Eigenvalues --- 0.35256 0.35347 0.35403 0.35456 0.35475 Eigenvalues --- 0.35535 0.35611 0.35657 0.35829 0.35921 Eigenvalues --- 0.36002 0.36225 0.36904 0.40556 0.42274 Eigenvalues --- 0.42759 0.43550 0.44269 0.46045 0.46473 Eigenvalues --- 0.46949 0.48029 0.48346 0.49374 0.50263 Eigenvalues --- 0.51087 0.51675 0.52293 0.52753 0.53554 Eigenvalues --- 0.54479 0.56399 0.57005 0.59097 0.61176 Eigenvalues --- 0.65025 0.67698 1.33906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.61635009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54929 0.45071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00001 0.00001 -0.09037 D76 3.02405 0.00000 0.00000 0.00001 0.00001 3.02406 D77 1.24877 0.00000 0.00000 0.00001 0.00001 1.24878 D78 -1.91998 0.00000 0.00000 0.00001 0.00001 -1.91997 D79 -2.68708 0.00000 0.00000 0.00001 0.00001 -2.68707 D80 0.42735 0.00000 0.00000 0.00001 0.00001 0.42736 D81 0.00528 -0.00000 -0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D84 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D85 3.14023 0.00000 0.00000 -0.00000 -0.00000 3.14023 D86 -0.00137 0.00000 0.00000 -0.00000 0.00000 -0.00137 D87 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D88 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D90 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.307251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734459 5.275616 7.319863 2 9 0 -1.123717 7.877740 3.771955 3 9 0 3.834744 9.718647 3.963112 4 8 0 3.139293 5.677173 4.877662 5 1 0 3.376063 5.429666 3.957824 6 7 0 5.317171 7.407701 0.969216 7 7 0 4.494007 6.002650 2.518428 8 7 0 4.996588 7.113339 3.109803 9 7 0 2.017305 7.547418 8.471934 10 7 0 -0.449370 9.374773 15.437102 11 6 0 4.706592 6.229377 1.236530 12 6 0 5.477583 7.936982 2.169236 13 6 0 4.934305 7.259662 4.554737 14 6 0 3.530827 6.986909 5.059493 15 6 0 2.381036 8.044350 4.920954 16 6 0 1.044949 7.519978 4.567173 17 6 0 0.091342 8.347355 4.105522 18 6 0 0.283904 9.777820 4.192985 19 6 0 1.559331 10.217577 4.182314 20 6 0 2.589779 9.395654 4.384934 21 6 0 3.040288 7.614711 6.291617 22 6 0 2.291250 6.927544 7.363601 23 6 0 1.091209 5.481706 8.896193 24 6 0 1.333759 6.743509 9.357615 25 6 0 0.942746 7.293565 10.668697 26 6 0 0.245956 6.522743 11.606120 27 6 0 -0.114210 7.052564 12.832132 28 6 0 0.220527 8.374473 13.142551 29 6 0 0.916305 9.154805 12.215245 30 6 0 1.271340 8.614211 10.991348 31 6 0 -0.150218 8.927973 14.412037 32 1 0 4.411148 5.520668 0.476187 33 1 0 5.924885 8.892587 2.399242 34 1 0 0.837916 6.466502 4.696119 35 1 0 -0.579255 10.398127 4.428309 36 1 0 3.647487 8.419856 6.691300 37 1 0 0.582006 4.666739 9.388063 38 1 0 -0.021369 5.496648 11.382605 39 1 0 -0.653792 6.447323 13.551139 40 1 0 1.175566 10.179256 12.456106 41 1 0 1.810235 9.212284 10.267649 42 1 0 5.279388 8.256026 4.810992 43 1 0 5.595642 6.521785 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951428 5.292619 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744582 5.125976 4.313441 0.981540 0.000000 6 N 7.596863 7.039980 4.062201 4.797273 4.075819 7 N 5.585469 6.053603 4.041086 2.739922 1.910490 8 N 5.634120 6.203296 2.977524 2.938953 2.485960 9 N 2.562880 5.662591 5.324171 4.204220 5.168006 10 N 9.352100 11.780133 12.252524 11.749576 12.726808 11 C 6.837409 6.567951 4.513244 4.002399 3.132936 12 C 6.900928 6.793333 3.015169 4.232010 3.728548 13 C 4.671335 6.139576 2.757837 2.414668 2.476552 14 C 3.356297 4.910816 2.959191 1.379046 1.913800 15 C 3.720042 3.692052 2.415367 2.486032 2.958761 16 C 3.617995 2.337407 3.603053 2.806886 3.189797 17 C 4.739979 1.344683 3.989208 4.125055 4.395920 18 C 5.670213 2.401868 3.558765 5.043543 5.340710 19 C 5.856438 3.583571 2.339762 4.857474 5.125915 20 C 5.130311 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074924 7.057900 4.514582 5.441576 24 C 2.543167 6.206873 6.648837 4.946413 5.920720 25 C 3.989188 7.223336 7.694774 6.401065 7.377734 26 C 4.705632 8.067600 9.028221 7.372824 8.335995 27 C 6.079492 9.153514 10.067857 8.703480 9.673114 28 C 6.767466 9.479547 9.956479 9.170770 10.148325 29 C 6.299385 8.779621 8.771141 8.418772 9.386803 30 C 4.984024 7.641880 7.562204 7.035098 8.002602 31 C 8.196991 10.736016 11.210938 10.596834 11.574255 32 H 7.352592 6.859490 5.487615 4.584222 3.633384 33 H 7.406392 7.252382 2.738020 4.923512 4.573564 34 H 3.017620 2.587213 4.482714 2.439741 2.839419 35 H 6.320955 2.660751 4.490154 6.026352 6.368006 36 H 3.733766 5.619684 3.027365 3.327139 4.060393 37 H 2.444654 6.690343 8.095195 5.282463 6.154373 38 H 4.431440 8.050265 9.367164 7.234408 8.165439 39 H 6.775356 9.894411 11.080559 9.497886 10.455001 40 H 7.123134 9.273519 8.911472 9.030935 9.981061 41 H 4.918591 7.251423 6.640951 6.581441 7.521563 42 H 5.267238 6.497880 2.223771 3.351855 3.512670 43 H 4.666093 6.966666 3.798408 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149553 0.000000 10 N 15.698474 14.237287 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602476 13 C 3.608941 2.433207 1.453658 4.892456 12.324104 14 C 4.483130 2.890241 2.442484 3.774874 11.368317 15 C 4.964116 3.795434 3.314839 3.603984 10.971354 16 C 5.586572 4.289014 4.231399 4.024101 11.127831 17 C 6.166738 5.234498 5.155162 4.838883 11.390903 18 C 6.429924 5.897543 5.521062 5.127258 11.275208 19 C 5.686894 5.398746 4.754083 5.073493 11.463658 20 C 4.801849 4.315369 3.553540 4.521866 11.462429 21 C 5.792668 4.353044 3.768610 2.409317 9.945624 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251775 1.377656 6.860268 25 C 10.640891 8.983586 8.579219 2.458635 5.385824 26 C 11.817111 10.045028 9.752164 3.743095 4.826384 27 C 13.052003 11.345064 10.983971 4.878479 3.505833 28 C 13.232555 11.694450 11.182900 5.072188 2.591202 29 C 12.202179 10.805753 10.184565 4.219985 3.506254 30 C 10.875089 9.433781 8.845838 2.835835 4.827424 31 C 14.591539 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195918 33 H 2.149227 3.226973 2.128932 7.345491 14.520655 34 H 5.902490 4.280713 4.497705 4.100746 11.201958 35 H 7.461623 6.978958 6.604416 5.587447 11.057018 36 H 6.046036 4.896156 4.044030 2.566963 9.704904 37 H 10.040500 8.017499 8.055491 3.346295 7.734352 38 H 11.857099 9.960838 9.809834 4.102908 5.626899 39 H 13.959925 12.182704 11.890831 5.843226 3.488354 40 H 12.521304 11.278898 10.552413 4.848579 3.489119 41 H 10.100296 8.806522 8.111299 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123715 43 H 4.151341 2.778083 2.083250 5.079799 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143921 2.696114 1.568246 0.000000 16 C 5.115317 5.056900 3.898078 2.589621 1.478262 17 C 5.832451 5.738397 4.983891 3.819809 2.449376 18 C 6.394704 5.870140 5.300775 4.368356 2.816526 19 C 5.872703 4.960473 4.503156 3.885030 2.437972 20 C 4.941524 3.921282 3.176177 2.672575 1.468644 21 C 5.499965 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617057 2.687348 23 C 8.502967 8.397655 6.064550 4.789326 4.902380 24 C 8.808652 8.382628 6.024781 4.833239 4.740563 25 C 10.211014 9.655029 7.301658 6.185093 5.972345 26 C 11.292109 10.882315 8.499746 7.339220 7.180898 27 C 12.584742 12.072601 9.697714 8.585134 8.354437 28 C 12.902695 12.175454 9.859669 8.844165 8.507140 29 C 11.977336 11.100030 8.855467 7.920877 7.522316 30 C 10.613429 9.796979 7.528751 6.552885 6.197246 31 C 14.299126 13.510751 11.216150 10.236596 9.862489 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195348 5.483974 4.174865 2.766701 2.218417 35 H 7.450242 6.917075 6.345494 5.378437 3.813960 36 H 5.972806 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001914 5.728460 5.882162 38 H 11.217546 11.003630 8.618974 7.404102 7.349508 39 H 13.432453 13.013860 10.621769 9.482101 9.286591 40 H 12.407601 11.373427 9.224087 8.393344 7.923982 41 H 9.942220 8.981099 6.797788 5.919259 5.502457 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743269 4.084231 3.662964 2.647669 22 C 3.118374 4.179778 4.712358 4.634718 3.879838 23 C 4.785093 5.671174 6.420943 6.698379 6.157610 24 C 4.861548 5.630311 6.081335 6.237289 5.773994 25 C 6.106579 6.701540 6.967097 7.141652 6.827677 26 C 7.153995 7.720887 8.096390 8.395812 8.117429 27 C 8.358928 8.824537 9.067545 9.361485 9.173700 28 C 8.657190 9.037993 9.059146 9.245284 9.129732 29 C 7.821907 8.191468 8.071229 8.128404 8.010761 30 C 6.520631 6.991296 6.967550 7.001191 6.781861 31 C 10.016598 10.325683 10.263514 10.451453 10.405244 32 H 5.662570 6.310543 6.998005 6.627910 5.797517 33 H 5.513416 6.102368 5.985133 4.898266 3.913947 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404467 3.726555 2.718502 37 H 5.621056 6.457006 7.293891 7.672470 7.171129 38 H 7.188951 7.816341 8.373307 8.753855 8.425422 39 H 9.205866 9.663593 9.977301 10.338647 10.160350 40 H 8.326109 8.617636 8.320780 8.282776 8.231515 41 H 5.995415 6.455580 6.288963 6.172915 5.936973 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050968 9.478682 10.911473 33 H 5.010434 6.458293 8.786860 8.609060 9.785830 34 H 2.952023 3.072491 4.321412 4.695970 6.030482 35 H 4.931572 5.375936 6.850083 6.427590 7.134230 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475072 6.207050 7.351565 43 H 3.058295 4.074052 6.035941 6.088351 7.362429 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247450 13.643397 12.776007 11.401624 33 H 11.073978 12.194324 12.174844 11.023092 9.775340 34 H 6.935538 8.212473 8.681228 7.985635 6.665615 35 H 8.198814 9.057223 8.981806 8.026140 7.048442 36 H 6.270957 7.330052 7.305118 6.205923 4.916733 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632119 9.740529 9.747870 8.641022 7.374927 43 H 8.488659 9.694645 9.918449 8.981504 7.667485 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071460 5.609850 6.085950 0.000000 35 H 10.100508 8.019538 6.977650 4.187812 0.000000 36 H 8.619195 6.900442 4.881780 3.961064 5.186524 37 H 6.628317 9.737200 9.759496 5.031796 7.667888 38 H 4.579088 11.772754 11.295625 6.810880 8.526311 39 H 2.673641 14.052284 13.176612 8.979807 9.941853 40 H 2.673776 13.254806 11.196073 8.609062 8.220269 41 H 4.593491 10.782649 8.885065 6.287024 6.419796 42 H 11.050439 5.198708 2.576512 4.789809 6.249699 43 H 11.273965 4.796802 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634304 2.242991 0.000000 39 H 8.333623 4.693493 2.450771 0.000000 40 H 6.514512 6.336643 4.950947 4.298020 0.000000 41 H 4.098013 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882471 10.717472 8.887515 43 H 3.194804 6.906397 8.552403 10.579252 9.395687 41 42 43 41 H 0.000000 42 H 6.536403 0.000000 43 H 7.011040 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406231540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000011 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3105 2922. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001023 0.000000112 -0.000000530 2 9 0.000000632 0.000001913 -0.000000481 3 9 0.000001411 -0.000000079 0.000000637 4 8 -0.000000443 -0.000000034 -0.000000180 5 1 -0.000000392 0.000000080 -0.000000237 6 7 0.000000923 -0.000000131 0.000000469 7 7 0.000000093 -0.000000055 0.000000084 8 7 0.000000412 -0.000000398 0.000000349 9 7 -0.000000215 -0.000000253 0.000000003 10 7 -0.000000613 -0.000000634 -0.000000109 11 6 0.000000382 0.000000045 0.000000145 12 6 0.000000850 -0.000000401 0.000000642 13 6 0.000000234 -0.000000681 0.000000342 14 6 0.000000086 -0.000000079 0.000000085 15 6 0.000000476 0.000000135 0.000000172 16 6 0.000000289 0.000000916 -0.000000230 17 6 0.000000807 0.000001377 -0.000000190 18 6 0.000001352 0.000001345 0.000000117 19 6 0.000001361 0.000000644 0.000000423 20 6 0.000001088 0.000000421 0.000000445 21 6 0.000000086 -0.000000216 0.000000177 22 6 -0.000000348 -0.000000149 -0.000000126 23 6 -0.000001185 0.000000061 -0.000000585 24 6 -0.000000734 -0.000000154 -0.000000309 25 6 -0.000000736 -0.000000233 -0.000000266 26 6 -0.000001200 -0.000000128 -0.000000500 27 6 -0.000001150 -0.000000187 -0.000000469 28 6 -0.000000685 -0.000000418 -0.000000125 29 6 -0.000000240 -0.000000561 0.000000136 30 6 -0.000000251 -0.000000413 0.000000062 31 6 -0.000000688 -0.000000507 -0.000000136 32 1 0.000000229 0.000000325 -0.000000044 33 1 0.000001244 -0.000000627 0.000000847 34 1 -0.000000083 0.000000948 -0.000000441 35 1 0.000001546 0.000001556 0.000000108 36 1 0.000000371 -0.000000536 0.000000395 37 1 -0.000001563 0.000000158 -0.000000816 38 1 -0.000001562 0.000000010 -0.000000764 39 1 -0.000001520 -0.000000152 -0.000000675 40 1 0.000000158 -0.000000681 0.000000343 41 1 0.000000114 -0.000000505 0.000000249 42 1 0.000000611 -0.000000832 0.000000636 43 1 -0.000000122 -0.000001004 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000653 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 0.000000042 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 64 DE= 3.73D-11 DEPred=-6.31D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00035 0.00150 0.00323 0.00345 0.00973 Eigenvalues --- 0.01189 0.01526 0.01541 0.01562 0.01822 Eigenvalues --- 0.01855 0.01936 0.01962 0.02048 0.02107 Eigenvalues --- 0.02123 0.02168 0.02171 0.02186 0.02216 Eigenvalues --- 0.02223 0.02234 0.02245 0.02249 0.02398 Eigenvalues --- 0.02442 0.02523 0.02565 0.02598 0.02641 Eigenvalues --- 0.02851 0.03634 0.04418 0.05338 0.05575 Eigenvalues --- 0.05742 0.05846 0.06584 0.06634 0.07537 Eigenvalues --- 0.08022 0.08480 0.09161 0.10029 0.12472 Eigenvalues --- 0.13053 0.14567 0.15847 0.15915 0.15980 Eigenvalues --- 0.15995 0.16003 0.16008 0.16020 0.16102 Eigenvalues --- 0.16640 0.17663 0.19798 0.20856 0.21271 Eigenvalues --- 0.22037 0.22451 0.22872 0.22966 0.23984 Eigenvalues --- 0.24202 0.24317 0.24395 0.24553 0.24992 Eigenvalues --- 0.25132 0.25836 0.26069 0.27048 0.28068 Eigenvalues --- 0.29327 0.30039 0.30717 0.31894 0.32381 Eigenvalues --- 0.33341 0.34153 0.34426 0.35014 0.35076 Eigenvalues --- 0.35249 0.35349 0.35411 0.35446 0.35476 Eigenvalues --- 0.35534 0.35610 0.35654 0.35832 0.35917 Eigenvalues --- 0.36004 0.36226 0.36899 0.40546 0.42271 Eigenvalues --- 0.42757 0.43616 0.44377 0.46047 0.46438 Eigenvalues --- 0.46945 0.47913 0.48355 0.49345 0.50326 Eigenvalues --- 0.51100 0.51648 0.52277 0.52867 0.53549 Eigenvalues --- 0.54502 0.56391 0.57047 0.59088 0.61170 Eigenvalues --- 0.65020 0.67558 1.36162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.16405249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71160 0.28840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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-0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 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0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 -0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 -0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 -0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 -0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 A77 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3.04149 0.00000 0.00000 0.00000 0.00001 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00001 -2.52227 D56 0.48997 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 -0.00000 0.00000 0.00001 0.00001 1.18967 D58 -2.08127 -0.00000 0.00000 0.00000 0.00001 -2.08127 D59 -0.21534 -0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000023 0.000004 NO Predicted change in Energy=-1.333584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734418 5.275632 7.319848 2 9 0 -1.123719 7.877728 3.771916 3 9 0 3.834732 9.718651 3.963101 4 8 0 3.139291 5.677178 4.877665 5 1 0 3.376071 5.429667 3.957832 6 7 0 5.317196 7.407692 0.969230 7 7 0 4.494032 6.002643 2.518444 8 7 0 4.996597 7.113341 3.109817 9 7 0 2.017291 7.547424 8.471932 10 7 0 -0.449315 9.374755 15.437131 11 6 0 4.706626 6.229364 1.236547 12 6 0 5.477592 7.936983 2.169248 13 6 0 4.934300 7.259672 4.554748 14 6 0 3.530819 6.986916 5.059494 15 6 0 2.381025 8.044351 4.920942 16 6 0 1.044942 7.519974 4.567150 17 6 0 0.091335 8.347348 4.105493 18 6 0 0.283891 9.777814 4.192959 19 6 0 1.559317 10.217574 4.182296 20 6 0 2.589767 9.395656 4.384921 21 6 0 3.040267 7.614721 6.291612 22 6 0 2.291227 6.927554 7.363594 23 6 0 1.091175 5.481719 8.896181 24 6 0 1.333741 6.743516 9.357610 25 6 0 0.942741 7.293568 10.668699 26 6 0 0.245952 6.522745 11.606122 27 6 0 -0.114199 7.052560 12.832140 28 6 0 0.220551 8.374465 13.142566 29 6 0 0.916328 9.154797 12.215259 30 6 0 1.271348 8.614209 10.991356 31 6 0 -0.150177 8.927959 14.412060 32 1 0 4.411195 5.520647 0.476206 33 1 0 5.924884 8.892593 2.399252 34 1 0 0.837913 6.466497 4.696092 35 1 0 -0.579271 10.398118 4.428280 36 1 0 3.647460 8.419869 6.691297 37 1 0 0.581965 4.666754 9.388048 38 1 0 -0.021382 5.496653 11.382603 39 1 0 -0.653779 6.447319 13.551149 40 1 0 1.175599 10.179245 12.456125 41 1 0 1.810242 9.212282 10.267656 42 1 0 5.279376 8.256040 4.811001 43 1 0 5.595636 6.521802 5.015377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246682 0.000000 3 F 5.951427 5.292616 0.000000 4 O 2.845903 4.923246 4.201616 0.000000 5 H 3.744583 5.125981 4.313443 0.981540 0.000000 6 N 7.596862 7.039983 4.062203 4.797272 4.075818 7 N 5.585471 6.053615 4.041092 2.739923 1.910491 8 N 5.634123 6.203300 2.977527 2.938952 2.485960 9 N 2.562880 5.662614 5.324178 4.204219 5.168005 10 N 9.352100 11.780202 12.252537 11.749573 12.726807 11 C 6.837410 6.567961 4.513250 4.002398 3.132935 12 C 6.900929 6.793332 3.015168 4.232009 3.728546 13 C 4.671342 6.139577 2.757839 2.414668 2.476552 14 C 3.356299 4.910817 2.959192 1.379047 1.913800 15 C 3.720034 3.692053 2.415368 2.486031 2.958762 16 C 3.617982 2.337407 3.603052 2.806887 3.189799 17 C 4.739962 1.344683 3.989207 4.125057 4.395925 18 C 5.670194 2.401868 3.558765 5.043545 5.340716 19 C 5.856422 3.583569 2.339762 4.857474 5.125918 20 C 5.130303 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874096 3.237230 2.400651 3.214616 22 C 1.743788 5.046269 4.662187 2.909037 3.875535 23 C 1.714952 6.074925 7.057902 4.514582 5.441577 24 C 2.543167 6.206893 6.648843 4.946412 5.920720 25 C 3.989188 7.223373 7.694783 6.401064 7.377734 26 C 4.705632 8.067637 9.028230 7.372824 8.335995 27 C 6.079492 9.153562 10.067867 8.703479 9.673114 28 C 6.767466 9.479604 9.956491 9.170767 10.148324 29 C 6.299385 8.779678 8.771153 8.418770 9.386802 30 C 4.984024 7.641928 7.562215 7.035096 8.002602 31 C 8.196991 10.736081 11.210951 10.596832 11.574254 32 H 7.352592 6.859505 5.487621 4.584222 3.633384 33 H 7.406393 7.252376 2.738016 4.923510 4.573562 34 H 3.017611 2.587213 4.482712 2.439741 2.839418 35 H 6.320932 2.660752 4.490155 6.026352 6.368010 36 H 3.733769 5.619684 3.027368 3.327139 4.060394 37 H 2.444654 6.690340 8.095196 5.282464 6.154373 38 H 4.431441 8.050294 9.367171 7.234408 8.165440 39 H 6.775356 9.894458 11.080569 9.497884 10.455001 40 H 7.123134 9.273582 8.911486 9.030932 9.981060 41 H 4.918591 7.251469 6.640963 6.581439 7.521562 42 H 5.267244 6.497879 2.223772 3.351856 3.512671 43 H 4.666104 6.966668 3.798410 2.601151 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149550 0.000000 10 N 15.698475 14.237285 13.665088 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431584 12 C 1.321332 2.197953 1.339556 7.200643 14.602470 13 C 3.608941 2.433207 1.453658 4.892450 12.324087 14 C 4.483130 2.890243 2.442485 3.774873 11.368315 15 C 4.964117 3.795440 3.314841 3.603993 10.971373 16 C 5.586572 4.289022 4.231400 4.024120 11.127871 17 C 6.166743 5.234511 5.155166 4.838902 11.390956 18 C 6.429935 5.897558 5.521069 5.127272 11.275258 19 C 5.686904 5.398759 4.754090 5.073502 11.463693 20 C 4.801855 4.315379 3.553545 4.521874 11.462451 21 C 5.792668 4.353047 3.768611 2.409316 9.945623 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187229 7.247505 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251773 1.377656 6.860268 25 C 10.640891 8.983585 8.579215 2.458635 5.385824 26 C 11.817111 10.045028 9.752161 3.743095 4.826384 27 C 13.052004 11.345063 10.983966 4.878479 3.505833 28 C 13.232556 11.694449 11.182893 5.072188 2.591202 29 C 12.202179 10.805752 10.184558 4.219985 3.506254 30 C 10.875089 9.433780 8.845832 2.835835 4.827424 31 C 14.591540 13.099017 12.550809 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588960 16.195925 33 H 2.149227 3.226973 2.128932 7.345488 14.520646 34 H 5.902485 4.280715 4.497703 4.100768 11.202001 35 H 7.461635 6.978973 6.604423 5.587460 11.057077 36 H 6.046037 4.896159 4.044031 2.566957 9.704894 37 H 10.040500 8.017501 8.055492 3.346295 7.734353 38 H 11.857100 9.960838 9.809831 4.102908 5.626899 39 H 13.959926 12.182703 11.890826 5.843226 3.488354 40 H 12.521305 11.278896 10.552406 4.848579 3.489118 41 H 10.100297 8.806521 8.111293 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954366 12.123698 43 H 4.151341 2.778081 2.083249 5.079786 12.381184 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719890 4.143920 2.696114 1.568245 0.000000 16 C 5.115322 5.056898 3.898079 2.589621 1.478262 17 C 5.832462 5.738398 4.983892 3.819809 2.449376 18 C 6.394721 5.870144 5.300776 4.368356 2.816526 19 C 5.872717 4.960478 4.503156 3.885029 2.437971 20 C 4.941534 3.921284 3.176177 2.672575 1.468644 21 C 5.499968 4.799822 2.594247 1.467275 1.580480 22 C 6.622864 6.176820 3.871144 2.617058 2.687350 23 C 8.502968 8.397655 6.064550 4.789327 4.902380 24 C 8.808653 8.382626 6.024776 4.833239 4.740570 25 C 10.211016 9.655026 7.301649 6.185092 5.972357 26 C 11.292111 10.882312 8.499738 7.339220 7.180910 27 C 12.584744 12.072597 9.697704 8.585132 8.354451 28 C 12.902698 12.175449 9.859655 8.844163 8.507157 29 C 11.977339 11.100025 8.855452 7.920875 7.522333 30 C 10.613431 9.796975 7.528738 6.552883 6.197261 31 C 14.299129 13.510746 11.216134 10.236594 9.862508 32 H 1.080591 3.137240 4.464567 4.891987 5.499668 33 H 3.151004 1.079890 2.879904 4.054631 4.431407 34 H 5.195347 5.483967 4.174865 2.766702 2.218418 35 H 7.450260 6.917080 6.345494 5.378435 3.813959 36 H 5.972809 4.902193 2.750792 2.174797 2.208852 37 H 9.268309 9.315183 7.001916 5.728461 5.882161 38 H 11.217548 11.003628 8.618969 7.404102 7.349516 39 H 13.432455 13.013857 10.621759 9.482100 9.286604 40 H 12.407604 11.373421 9.224071 8.393341 7.924002 41 H 9.942222 8.981095 6.797775 5.919256 5.502473 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378784 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638952 3.743268 4.084228 3.662959 2.647668 22 C 3.118379 4.179780 4.712356 4.634715 3.879838 23 C 4.785095 5.671173 6.420937 6.698373 6.157609 24 C 4.861564 5.630327 6.081346 6.237295 5.774001 25 C 6.106604 6.701568 6.967120 7.141667 6.827689 26 C 7.154019 7.720915 8.096413 8.395826 8.117440 27 C 8.358957 8.824574 9.067576 9.361505 9.173715 28 C 8.657224 9.038037 9.059186 9.245311 9.129751 29 C 7.821942 8.191514 8.071271 8.128434 8.010781 30 C 6.520662 6.991334 6.967585 7.001215 6.781878 31 C 10.016635 10.325733 10.263561 10.451485 10.405265 32 H 5.662578 6.310559 6.998026 6.627928 5.797529 33 H 5.513410 6.102363 5.985131 4.898264 3.913944 34 H 1.081342 2.108029 3.394835 3.854217 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324096 36 H 3.477774 4.397461 4.404463 3.726550 2.718500 37 H 5.621056 6.457002 7.293883 7.672462 7.171127 38 H 7.188969 7.816361 8.373321 8.753864 8.425430 39 H 9.205894 9.663629 9.977331 10.338667 10.160365 40 H 8.326147 8.617687 8.320829 8.282811 8.231538 41 H 5.995446 6.455619 6.289000 6.172940 5.936991 42 H 4.304845 5.236587 5.258577 4.252261 2.951993 43 H 4.680392 5.870080 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331156 7.342328 9.050969 9.478686 10.911477 33 H 5.010432 6.458292 8.786859 8.609057 9.785825 34 H 2.952027 3.072501 4.321421 4.695991 6.030511 35 H 4.931567 5.375931 6.850073 6.427598 7.134254 36 H 1.084756 2.125642 4.475358 3.908027 4.940018 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148450 6.475074 6.207046 7.351556 43 H 3.058293 4.074050 6.035941 6.088341 7.362411 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643403 12.776014 11.401629 33 H 11.073974 12.194318 12.174837 11.023084 9.775333 34 H 6.935567 8.212507 8.681267 7.985673 6.665649 35 H 8.198837 9.057257 8.981851 8.026189 7.048481 36 H 6.270952 7.330045 7.305110 6.205913 4.916724 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632111 9.740518 9.747856 8.641006 7.374914 43 H 8.488642 9.694622 9.918422 8.981475 7.667461 31 32 33 34 35 31 C 0.000000 32 H 15.054033 0.000000 33 H 13.461618 4.166459 0.000000 34 H 10.071501 5.609851 6.085942 0.000000 35 H 10.100561 8.019561 6.977649 4.187813 0.000000 36 H 8.619186 6.900445 4.881780 3.961068 5.186517 37 H 6.628317 9.737200 9.759496 5.031802 7.667874 38 H 4.579088 11.772758 11.295622 6.810904 8.526324 39 H 2.673641 14.052289 13.176606 8.979840 9.941886 40 H 2.673776 13.254813 11.196064 8.609102 8.220326 41 H 4.593491 10.782654 8.885058 6.287057 6.419836 42 H 11.050422 5.198708 2.576512 4.789808 6.249697 43 H 11.273934 4.796800 3.545866 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634300 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514502 6.336643 4.950947 4.298020 0.000000 41 H 4.098003 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476496 8.882466 10.717461 8.887498 43 H 3.194802 6.906399 8.552390 10.579231 9.395655 41 42 43 41 H 0.000000 42 H 6.536388 0.000000 43 H 7.011015 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202515 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4398347697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000027 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1155 225. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000947 0.000000039 -0.000000489 2 9 0.000000610 0.000001907 -0.000000437 3 9 0.000001299 -0.000000085 0.000000693 4 8 -0.000000445 -0.000000004 -0.000000246 5 1 -0.000000394 0.000000106 -0.000000186 6 7 0.000000851 -0.000000073 0.000000348 7 7 0.000000086 0.000000022 0.000000078 8 7 0.000000413 -0.000000442 0.000000297 9 7 -0.000000404 -0.000000242 -0.000000034 10 7 -0.000000668 -0.000000705 -0.000000371 11 6 0.000000257 0.000000029 0.000000185 12 6 0.000001000 -0.000000497 0.000000809 13 6 0.000000290 -0.000000636 0.000000360 14 6 0.000000074 -0.000000272 0.000000071 15 6 0.000000548 0.000000401 0.000000055 16 6 0.000000385 0.000000866 -0.000000175 17 6 0.000000694 0.000001472 -0.000000193 18 6 0.000001341 0.000001125 0.000000160 19 6 0.000001575 0.000000874 0.000000391 20 6 0.000001029 0.000000273 0.000000357 21 6 0.000000110 -0.000000262 0.000000153 22 6 -0.000000287 -0.000000145 -0.000000045 23 6 -0.000001072 0.000000072 -0.000000531 24 6 -0.000000729 -0.000000114 -0.000000323 25 6 -0.000000698 -0.000000238 -0.000000231 26 6 -0.000001104 -0.000000124 -0.000000561 27 6 -0.000001194 -0.000000337 -0.000000514 28 6 -0.000000714 -0.000000489 -0.000000260 29 6 -0.000000185 -0.000000436 0.000000006 30 6 -0.000000256 -0.000000515 0.000000010 31 6 -0.000000732 -0.000000286 0.000000382 32 1 0.000000169 0.000000367 -0.000000068 33 1 0.000001263 -0.000000634 0.000000836 34 1 -0.000000108 0.000000935 -0.000000402 35 1 0.000001510 0.000001590 0.000000090 36 1 0.000000376 -0.000000532 0.000000402 37 1 -0.000001564 0.000000146 -0.000000828 38 1 -0.000001543 0.000000005 -0.000000737 39 1 -0.000001543 -0.000000150 -0.000000651 40 1 0.000000111 -0.000000644 0.000000345 41 1 0.000000105 -0.000000500 0.000000268 42 1 0.000000601 -0.000000855 0.000000635 43 1 -0.000000111 -0.000001013 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000092 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 65 DE= 9.55D-12 DEPred=-1.33D-11 R=-7.16D-01 Trust test=-7.16D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00047 0.00146 0.00196 0.00381 0.00971 Eigenvalues --- 0.01198 0.01502 0.01549 0.01564 0.01821 Eigenvalues --- 0.01856 0.01928 0.01984 0.02048 0.02112 Eigenvalues --- 0.02127 0.02169 0.02182 0.02186 0.02216 Eigenvalues --- 0.02229 0.02236 0.02246 0.02254 0.02396 Eigenvalues --- 0.02452 0.02529 0.02580 0.02618 0.02626 Eigenvalues --- 0.02872 0.03658 0.04621 0.05335 0.05578 Eigenvalues --- 0.05766 0.05887 0.06582 0.06685 0.07537 Eigenvalues --- 0.08009 0.08581 0.09136 0.10058 0.12525 Eigenvalues --- 0.12998 0.14712 0.15841 0.15915 0.15961 Eigenvalues --- 0.15995 0.16002 0.16011 0.16021 0.16103 Eigenvalues --- 0.16653 0.17686 0.19821 0.20821 0.21325 Eigenvalues --- 0.22039 0.22593 0.22887 0.22955 0.23970 Eigenvalues --- 0.24231 0.24287 0.24420 0.24516 0.24990 Eigenvalues --- 0.25145 0.25873 0.26071 0.27069 0.28167 Eigenvalues --- 0.29361 0.30028 0.30705 0.31952 0.32338 Eigenvalues --- 0.33325 0.34184 0.34439 0.35014 0.35064 Eigenvalues --- 0.35267 0.35347 0.35406 0.35457 0.35476 Eigenvalues --- 0.35551 0.35618 0.35667 0.35833 0.35923 Eigenvalues --- 0.36003 0.36230 0.36900 0.40606 0.42273 Eigenvalues --- 0.42760 0.43918 0.44276 0.46045 0.46463 Eigenvalues --- 0.46948 0.48003 0.48371 0.49378 0.50259 Eigenvalues --- 0.51131 0.51633 0.52280 0.52782 0.53527 Eigenvalues --- 0.54471 0.56404 0.57036 0.59116 0.61172 Eigenvalues --- 0.65024 0.67719 1.34824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.99223838D-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: 0.32078 0.67922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 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0.00000 -0.00000 -2.52227 D56 0.48998 0.00000 -0.00000 0.00000 0.00000 0.48998 D57 1.18967 0.00000 -0.00000 0.00001 0.00000 1.18967 D58 -2.08127 0.00000 -0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 -0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 -0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 -0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 -0.00000 0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 -0.00000 0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 -0.00000 0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 -0.00000 0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 -0.00000 0.00000 0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 0.00000 -0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 0.00000 0.00000 -0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 0.00000 -0.23982 D75 -0.09040 0.00000 0.00002 0.00000 0.00002 -0.09038 D76 3.02404 0.00000 0.00001 0.00000 0.00002 3.02405 D77 1.24876 0.00000 0.00001 0.00000 0.00001 1.24878 D78 -1.91999 0.00000 0.00001 0.00000 0.00002 -1.91998 D79 -2.68709 0.00000 0.00001 0.00000 0.00001 -2.68708 D80 0.42734 0.00000 0.00001 0.00000 0.00001 0.42735 D81 0.00529 -0.00000 -0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14024 -0.00000 -0.00000 -0.00000 -0.00001 3.14023 D86 -0.00137 0.00000 -0.00000 -0.00000 -0.00001 -0.00138 D87 -0.00212 0.00000 -0.00000 -0.00000 -0.00001 -0.00213 D88 3.13946 0.00000 -0.00000 -0.00000 -0.00001 3.13945 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D90 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D91 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.788109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734450 5.275621 7.319859 2 9 0 -1.123721 7.877735 3.771952 3 9 0 3.834736 9.718648 3.963101 4 8 0 3.139294 5.677175 4.877662 5 1 0 3.376066 5.429667 3.957826 6 7 0 5.317183 7.407697 0.969219 7 7 0 4.494013 6.002649 2.518431 8 7 0 4.996591 7.113341 3.109806 9 7 0 2.017302 7.547420 8.471933 10 7 0 -0.449356 9.374769 15.437109 11 6 0 4.706603 6.229373 1.236534 12 6 0 5.477590 7.936981 2.169238 13 6 0 4.934304 7.259667 4.554739 14 6 0 3.530825 6.986911 5.059492 15 6 0 2.381033 8.044350 4.920950 16 6 0 1.044946 7.519976 4.567167 17 6 0 0.091337 8.347352 4.105519 18 6 0 0.283897 9.777817 4.192986 19 6 0 1.559323 10.217575 4.182313 20 6 0 2.589774 9.395654 4.384929 21 6 0 3.040282 7.614715 6.291614 22 6 0 2.291245 6.927547 7.363599 23 6 0 1.091201 5.481709 8.896190 24 6 0 1.333755 6.743511 9.357613 25 6 0 0.942745 7.293566 10.668697 26 6 0 0.245951 6.522745 11.606118 27 6 0 -0.114212 7.052565 12.832131 28 6 0 0.220533 8.374471 13.142554 29 6 0 0.916315 9.154802 12.215250 30 6 0 1.271346 8.614209 10.991351 31 6 0 -0.150208 8.927970 14.412042 32 1 0 4.411163 5.520662 0.476192 33 1 0 5.924891 8.892586 2.399244 34 1 0 0.837915 6.466499 4.696111 35 1 0 -0.579262 10.398123 4.428315 36 1 0 3.647479 8.419861 6.691298 37 1 0 0.581997 4.666743 9.388059 38 1 0 -0.021380 5.496653 11.382600 39 1 0 -0.653796 6.447325 13.551137 40 1 0 1.175581 10.179251 12.456113 41 1 0 1.810244 9.212282 10.267654 42 1 0 5.279383 8.256033 4.810993 43 1 0 5.595641 6.521793 5.015361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246693 0.000000 3 F 5.951430 5.292617 0.000000 4 O 2.845901 4.923246 4.201615 0.000000 5 H 3.744582 5.125979 4.313440 0.981540 0.000000 6 N 7.596864 7.039992 4.062200 4.797274 4.075820 7 N 5.585469 6.053610 4.041084 2.739922 1.910490 8 N 5.634121 6.203302 2.977523 2.938953 2.485960 9 N 2.562880 5.662592 5.324177 4.204220 5.168006 10 N 9.352100 11.780143 12.252533 11.749575 12.726807 11 C 6.837410 6.567962 4.513243 4.002399 3.132936 12 C 6.900929 6.793342 3.015169 4.232011 3.728549 13 C 4.671337 6.139578 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959193 1.379047 1.913800 15 C 3.720039 3.692053 2.415368 2.486031 2.958761 16 C 3.617991 2.337407 3.603052 2.806887 3.189798 17 C 4.739972 1.344683 3.989207 4.125057 4.395923 18 C 5.670204 2.401868 3.558765 5.043545 5.340714 19 C 5.856430 3.583570 2.339762 4.857474 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874095 3.237232 2.400651 3.214616 22 C 1.743788 5.046264 4.662188 2.909037 3.875535 23 C 1.714952 6.074918 7.057903 4.514582 5.441576 24 C 2.543167 6.206872 6.648843 4.946413 5.920720 25 C 3.989188 7.223339 7.694781 6.401065 7.377734 26 C 4.705632 8.067599 9.028227 7.372824 8.335995 27 C 6.079492 9.153516 10.067864 8.703480 9.673114 28 C 6.767466 9.479554 9.956487 9.170769 10.148325 29 C 6.299385 8.779631 8.771150 8.418772 9.386803 30 C 4.984024 7.641889 7.562213 7.035097 8.002602 31 C 8.196991 10.736025 11.210947 10.596834 11.574255 32 H 7.352592 6.859502 5.487612 4.584222 3.633384 33 H 7.406395 7.252391 2.738024 4.923513 4.573565 34 H 3.017618 2.587214 4.482713 2.439741 2.839418 35 H 6.320943 2.660752 4.490154 6.026352 6.368008 36 H 3.733767 5.619682 3.027371 3.327139 4.060394 37 H 2.444654 6.690337 8.095198 5.282463 6.154373 38 H 4.431440 8.050260 9.367169 7.234408 8.165439 39 H 6.775356 9.894411 11.080565 9.497885 10.455001 40 H 7.123134 9.273533 8.911483 9.030934 9.981061 41 H 4.918591 7.251435 6.640961 6.581441 7.521562 42 H 5.267240 6.497881 2.223774 3.351856 3.512671 43 H 4.666096 6.966668 3.798410 2.601151 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197527 6.630580 6.149552 0.000000 10 N 15.698477 14.237286 13.665094 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200646 14.602476 13 C 3.608941 2.433207 1.453658 4.892455 12.324100 14 C 4.483131 2.890241 2.442485 3.774874 11.368317 15 C 4.964119 3.795434 3.314840 3.603987 10.971359 16 C 5.586577 4.289017 4.231401 4.024105 11.127840 17 C 6.166749 5.234504 5.155167 4.838884 11.390911 18 C 6.429939 5.897551 5.521069 5.127255 11.275212 19 C 5.686906 5.398750 4.754088 5.073491 11.463662 20 C 4.801855 4.315371 3.553543 4.521868 11.462435 21 C 5.792670 4.353045 3.768611 2.409316 9.945624 22 C 7.090482 5.402154 5.044618 1.299112 8.870251 23 C 9.187231 7.247504 7.169137 2.303219 7.766135 24 C 9.309887 7.570371 7.251775 1.377656 6.860268 25 C 10.640893 8.983585 8.579218 2.458635 5.385824 26 C 11.817113 10.045028 9.752164 3.743095 4.826384 27 C 13.052005 11.345063 10.983970 4.878479 3.505833 28 C 13.232557 11.694450 11.182898 5.072188 2.591202 29 C 12.202181 10.805752 10.184563 4.219985 3.506254 30 C 10.875091 9.433780 8.845836 2.835835 4.827424 31 C 14.591541 13.099018 12.550815 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226972 2.128932 7.345493 14.520656 34 H 5.902492 4.280712 4.497705 4.100753 11.201970 35 H 7.461639 6.978966 6.604423 5.587441 11.057019 36 H 6.046038 4.896156 4.044031 2.566961 9.704901 37 H 10.040502 8.017499 8.055491 3.346295 7.734352 38 H 11.857101 9.960838 9.809834 4.102908 5.626899 39 H 13.959927 12.182704 11.890831 5.843226 3.488354 40 H 12.521306 11.278897 10.552411 4.848579 3.489119 41 H 10.100298 8.806520 8.111297 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954371 12.123711 43 H 4.151340 2.778084 2.083250 5.079794 12.381207 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611938 1.516220 0.000000 15 C 4.719887 4.143924 2.696114 1.568245 0.000000 16 C 5.115321 5.056905 3.898079 2.589621 1.478262 17 C 5.832460 5.738406 4.983892 3.819809 2.449376 18 C 6.394716 5.870151 5.300776 4.368356 2.816526 19 C 5.872712 4.960483 4.503156 3.885029 2.437971 20 C 4.941528 3.921288 3.176177 2.672575 1.468644 21 C 5.499967 4.799824 2.594246 1.467274 1.580480 22 C 6.622864 6.176822 3.871144 2.617058 2.687349 23 C 8.502967 8.397657 6.064550 4.789326 4.902379 24 C 8.808653 8.382629 6.024779 4.833239 4.740564 25 C 10.211015 9.655030 7.301656 6.185093 5.972348 26 C 11.292110 10.882316 8.499745 7.339221 7.180900 27 C 12.584744 12.072602 9.697712 8.585134 8.354440 28 C 12.902697 12.175455 9.859665 8.844164 8.507145 29 C 11.977338 11.100030 8.855462 7.920876 7.522321 30 C 10.613430 9.796979 7.528747 6.552885 6.197251 31 C 14.299128 13.510752 11.216146 10.236596 9.862494 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054635 4.431415 34 H 5.195348 5.483975 4.174865 2.766702 2.218418 35 H 7.450256 6.917087 6.345494 5.378435 3.813959 36 H 5.972808 4.902194 2.750792 2.174797 2.208852 37 H 9.268309 9.315184 7.001915 5.728460 5.882161 38 H 11.217547 11.003632 8.618974 7.404102 7.349508 39 H 13.432454 13.013862 10.621768 9.482101 9.286593 40 H 12.407603 11.373427 9.224082 8.393343 7.923989 41 H 9.942221 8.981099 6.797783 5.919258 5.502464 42 H 4.148756 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180740 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378784 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743267 4.084227 3.662960 2.647669 22 C 3.118375 4.179776 4.712353 4.634714 3.879838 23 C 4.785092 5.671169 6.420935 6.698373 6.157609 24 C 4.861551 5.630311 6.081331 6.237286 5.773996 25 C 6.106584 6.701542 6.967095 7.141651 6.827680 26 C 7.153998 7.720886 8.096385 8.395808 8.117430 27 C 8.358932 8.824538 9.067542 9.361483 9.173703 28 C 8.657198 9.037999 9.059147 9.245286 9.129737 29 C 7.821916 8.191477 8.071234 8.128408 8.010767 30 C 6.520640 6.991303 6.967554 7.001194 6.781867 31 C 10.016606 10.325690 10.263517 10.451456 10.405249 32 H 5.662575 6.310554 6.998018 6.627919 5.797521 33 H 5.513421 6.102377 5.985145 4.898276 3.913953 34 H 1.081342 2.108029 3.394834 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160246 3.324095 36 H 3.477773 4.397460 4.404463 3.726551 2.718502 37 H 5.621055 6.457001 7.293883 7.672464 7.171128 38 H 7.188951 7.816336 8.373298 8.753849 8.425422 39 H 9.205869 9.663593 9.977296 10.338644 10.160352 40 H 8.326120 8.617648 8.320788 8.282783 8.231523 41 H 5.995425 6.455590 6.288970 6.172921 5.936980 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680393 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911474 33 H 5.010436 6.458295 8.786862 8.609062 9.785831 34 H 2.952025 3.072495 4.321415 4.695976 6.030490 35 H 4.931566 5.375927 6.850071 6.427581 7.134223 36 H 1.084756 2.125643 4.475359 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207049 7.351563 43 H 3.058294 4.074051 6.035941 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643399 12.776010 11.401626 33 H 11.073980 12.194325 12.174845 11.023092 9.775340 34 H 6.935545 8.212481 8.681239 7.985648 6.665626 35 H 8.198804 9.057216 8.981803 8.026142 7.048442 36 H 6.270956 7.330051 7.305116 6.205920 4.916730 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632118 9.740527 9.747867 8.641017 7.374923 43 H 8.488655 9.694639 9.918441 8.981494 7.667476 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461627 4.166459 0.000000 34 H 10.071472 5.609850 6.085952 0.000000 35 H 10.100507 8.019554 6.977662 4.187812 0.000000 36 H 8.619193 6.900443 4.881783 3.961066 5.186516 37 H 6.628317 9.737200 9.759498 5.031798 7.667874 38 H 4.579089 11.772755 11.295627 6.810883 8.526296 39 H 2.673641 14.052285 13.176614 8.979814 9.941843 40 H 2.673776 13.254809 11.196074 8.609076 8.220275 41 H 4.593491 10.782651 8.885066 6.287037 6.419800 42 H 11.050435 5.198707 2.576511 4.789808 6.249697 43 H 11.273956 4.796802 3.545861 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634304 2.242991 0.000000 39 H 8.333622 4.693493 2.450771 0.000000 40 H 6.514509 6.336643 4.950947 4.298020 0.000000 41 H 4.098009 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882471 10.717470 8.887510 43 H 3.194802 6.906397 8.552402 10.579248 9.395676 41 42 43 41 H 0.000000 42 H 6.536397 0.000000 43 H 7.011030 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403976348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000024 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2465 2408. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000112 -0.000000527 2 9 0.000000584 0.000001905 -0.000000491 3 9 0.000001354 -0.000000084 0.000000679 4 8 -0.000000448 0.000000001 -0.000000187 5 1 -0.000000383 0.000000089 -0.000000234 6 7 0.000000859 -0.000000130 0.000000489 7 7 0.000000091 -0.000000124 0.000000062 8 7 0.000000421 -0.000000389 0.000000389 9 7 -0.000000256 -0.000000243 -0.000000036 10 7 -0.000000652 -0.000000595 -0.000000059 11 6 0.000000380 0.000000094 0.000000118 12 6 0.000000895 -0.000000392 0.000000578 13 6 0.000000244 -0.000000662 0.000000392 14 6 0.000000096 -0.000000143 0.000000105 15 6 0.000000430 0.000000239 0.000000112 16 6 0.000000376 0.000000887 -0.000000176 17 6 0.000000806 0.000001401 -0.000000169 18 6 0.000001270 0.000001228 0.000000110 19 6 0.000001499 0.000000823 0.000000396 20 6 0.000001119 0.000000272 0.000000448 21 6 0.000000109 -0.000000247 0.000000149 22 6 -0.000000344 -0.000000142 -0.000000124 23 6 -0.000001182 0.000000037 -0.000000578 24 6 -0.000000720 -0.000000132 -0.000000287 25 6 -0.000000726 -0.000000237 -0.000000247 26 6 -0.000001185 -0.000000136 -0.000000509 27 6 -0.000001162 -0.000000262 -0.000000483 28 6 -0.000000678 -0.000000429 -0.000000180 29 6 -0.000000222 -0.000000515 0.000000079 30 6 -0.000000247 -0.000000419 0.000000056 31 6 -0.000000683 -0.000000505 -0.000000099 32 1 0.000000216 0.000000340 -0.000000028 33 1 0.000001240 -0.000000633 0.000000852 34 1 -0.000000090 0.000000982 -0.000000427 35 1 0.000001522 0.000001574 0.000000089 36 1 0.000000366 -0.000000551 0.000000389 37 1 -0.000001564 0.000000152 -0.000000816 38 1 -0.000001550 0.000000015 -0.000000749 39 1 -0.000001519 -0.000000155 -0.000000665 40 1 0.000000141 -0.000000668 0.000000342 41 1 0.000000100 -0.000000503 0.000000257 42 1 0.000000601 -0.000000845 0.000000629 43 1 -0.000000121 -0.000001007 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000015 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 66 DE= -3.77D-11 DEPred=-2.79D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00174 0.00273 0.00353 0.00965 Eigenvalues --- 0.01210 0.01523 0.01551 0.01568 0.01824 Eigenvalues --- 0.01857 0.01946 0.01972 0.02046 0.02108 Eigenvalues --- 0.02124 0.02167 0.02171 0.02186 0.02216 Eigenvalues --- 0.02227 0.02234 0.02245 0.02248 0.02395 Eigenvalues --- 0.02448 0.02527 0.02589 0.02607 0.02643 Eigenvalues --- 0.02857 0.03656 0.04468 0.05339 0.05574 Eigenvalues --- 0.05754 0.05862 0.06594 0.06654 0.07544 Eigenvalues --- 0.08043 0.08539 0.09153 0.10019 0.12502 Eigenvalues --- 0.13070 0.14579 0.15845 0.15921 0.15974 Eigenvalues --- 0.15995 0.16003 0.16008 0.16020 0.16099 Eigenvalues --- 0.16655 0.17650 0.19789 0.20867 0.21284 Eigenvalues --- 0.22041 0.22525 0.22882 0.22950 0.23984 Eigenvalues --- 0.24222 0.24302 0.24395 0.24550 0.24991 Eigenvalues --- 0.25134 0.25855 0.26086 0.27077 0.28073 Eigenvalues --- 0.29406 0.30030 0.30714 0.31879 0.32386 Eigenvalues --- 0.33345 0.34184 0.34436 0.35014 0.35072 Eigenvalues --- 0.35256 0.35349 0.35410 0.35452 0.35476 Eigenvalues --- 0.35543 0.35616 0.35658 0.35839 0.35916 Eigenvalues --- 0.36006 0.36231 0.36888 0.40566 0.42255 Eigenvalues --- 0.42759 0.43773 0.44509 0.46046 0.46478 Eigenvalues --- 0.46948 0.47917 0.48355 0.49396 0.50268 Eigenvalues --- 0.51087 0.51617 0.52296 0.52880 0.53470 Eigenvalues --- 0.54489 0.56395 0.57007 0.59117 0.61166 Eigenvalues --- 0.65022 0.67539 1.36322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.51914004D-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= 3.42808407D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 -0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A26 2.03154 0.00000 0.00000 -0.00000 -0.00000 2.03154 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 -0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A35 2.07238 -0.00000 0.00000 0.00000 0.00000 2.07238 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 A38 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 -0.00000 0.00000 -0.00000 -0.00000 2.17186 A40 2.12748 -0.00000 0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A43 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 0.00000 0.00000 0.00000 0.00000 2.14630 A47 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 -0.00000 0.00000 0.00000 0.00000 1.93380 A53 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 3.14014 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-0.00000 -2.56365 D41 2.45020 -0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 -0.00000 -0.00000 -0.07545 D43 0.10062 0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67406 D45 -2.36192 0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00001 0.00001 -2.85202 D48 0.30402 0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25663 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00001 0.00001 2.32272 D52 -0.80443 0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02925 0.00000 0.00000 -0.00001 -0.00001 0.02924 D54 3.04149 0.00000 0.00000 -0.00001 -0.00001 3.04149 D55 -2.52227 -0.00000 0.00000 -0.00001 -0.00001 -2.52228 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48997 D57 1.18967 -0.00000 0.00000 -0.00001 -0.00001 1.18966 D58 -2.08127 -0.00000 0.00000 -0.00001 -0.00001 -2.08127 D59 -0.21534 -0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00001 0.00001 2.76797 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 -0.00000 0.00000 -0.00001 -0.00001 -0.09039 D76 3.02405 -0.00000 0.00000 -0.00001 -0.00001 3.02404 D77 1.24878 -0.00000 0.00000 -0.00001 -0.00001 1.24877 D78 -1.91998 -0.00000 0.00000 -0.00001 -0.00001 -1.91999 D79 -2.68708 -0.00000 0.00000 -0.00001 -0.00001 -2.68709 D80 0.42735 -0.00000 0.00000 -0.00001 -0.00001 0.42734 D81 0.00528 0.00000 0.00000 0.00000 0.00000 0.00529 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13986 -0.00000 0.00000 0.00001 0.00001 3.13987 D84 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D85 3.14023 0.00000 0.00000 0.00006 0.00006 3.14029 D86 -0.00138 0.00000 0.00000 0.00006 0.00006 -0.00132 D87 -0.00213 0.00000 0.00000 0.00007 0.00007 -0.00207 D88 3.13945 0.00000 0.00000 0.00007 0.00007 3.13951 D89 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00015 -0.00000 0.00000 0.00001 0.00001 0.00015 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14143 D93 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.743196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734418 5.275627 7.319848 2 9 0 -1.123710 7.877763 3.771925 3 9 0 3.834758 9.718648 3.963124 4 8 0 3.139280 5.677174 4.877660 5 1 0 3.376056 5.429665 3.957825 6 7 0 5.317180 7.407694 0.969226 7 7 0 4.494015 6.002640 2.518435 8 7 0 4.996592 7.113331 3.109812 9 7 0 2.017299 7.547417 8.471934 10 7 0 -0.449345 9.374764 15.437116 11 6 0 4.706603 6.229368 1.236538 12 6 0 5.477587 7.936976 2.169246 13 6 0 4.934303 7.259653 4.554745 14 6 0 3.530821 6.986907 5.059494 15 6 0 2.381035 8.044354 4.920949 16 6 0 1.044948 7.519989 4.567158 17 6 0 0.091348 8.347372 4.105502 18 6 0 0.283917 9.777836 4.192970 19 6 0 1.559346 10.217587 4.182309 20 6 0 2.589788 9.395659 4.384935 21 6 0 3.040277 7.614711 6.291616 22 6 0 2.291233 6.927547 7.363597 23 6 0 1.091174 5.481715 8.896181 24 6 0 1.333745 6.743510 9.357612 25 6 0 0.942743 7.293564 10.668699 26 6 0 0.246006 6.522723 11.606146 27 6 0 -0.114153 7.052542 12.832160 28 6 0 0.220538 8.374468 13.142558 29 6 0 0.916264 9.154818 12.215229 30 6 0 1.271292 8.614225 10.991329 31 6 0 -0.150199 8.927966 14.412048 32 1 0 4.411163 5.520659 0.476194 33 1 0 5.924886 8.892581 2.399254 34 1 0 0.837909 6.466514 4.696099 35 1 0 -0.579241 10.398146 4.428289 36 1 0 3.647477 8.419853 6.691302 37 1 0 0.581956 4.666753 9.388044 38 1 0 -0.021278 5.496613 11.382650 39 1 0 -0.653693 6.447286 13.551187 40 1 0 1.175490 10.179281 12.456074 41 1 0 1.810148 9.212313 10.267613 42 1 0 5.279390 8.256015 4.811003 43 1 0 5.595633 6.521773 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246691 0.000000 3 F 5.951425 5.292619 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125977 4.313445 0.981540 0.000000 6 N 7.596861 7.039968 4.062205 4.797271 4.075817 7 N 5.585471 6.053606 4.041096 2.739923 1.910491 8 N 5.634123 6.203293 2.977528 2.938952 2.485959 9 N 2.562880 5.662610 5.324169 4.204219 5.168005 10 N 9.352100 11.780172 12.252522 11.749575 12.726807 11 C 6.837409 6.567948 4.513253 4.002398 3.132935 12 C 6.900927 6.793320 3.015168 4.232008 3.728546 13 C 4.671340 6.139575 2.757837 2.414668 2.476551 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720037 3.692052 2.415367 2.486031 2.958762 16 C 3.617988 2.337407 3.603054 2.806886 3.189797 17 C 4.739970 1.344683 3.989209 4.125055 4.395922 18 C 5.670203 2.401868 3.558765 5.043543 5.340712 19 C 5.856430 3.583571 2.339762 4.857475 5.125918 20 C 5.130306 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874098 3.237224 2.400650 3.214616 22 C 1.743788 5.046271 4.662181 2.909037 3.875535 23 C 1.714952 6.074929 7.057897 4.514582 5.441577 24 C 2.543168 6.206892 6.648835 4.946412 5.920720 25 C 3.989188 7.223365 7.694772 6.401064 7.377734 26 C 4.705632 8.067669 9.028226 7.372823 8.335995 27 C 6.079493 9.153582 10.067861 8.703479 9.673114 28 C 6.767467 9.479583 9.956477 9.170769 10.148325 29 C 6.299385 8.779621 8.771132 8.418772 9.386803 30 C 4.984025 7.641872 7.562194 7.035098 8.002602 31 C 8.196991 10.736055 11.210936 10.596833 11.574255 32 H 7.352592 6.859489 5.487625 4.584222 3.633384 33 H 7.406391 7.252364 2.738012 4.923509 4.573561 34 H 3.017614 2.587213 4.482715 2.439740 2.839418 35 H 6.320944 2.660750 4.490154 6.026352 6.368007 36 H 3.733768 5.619685 3.027359 3.327139 4.060394 37 H 2.444654 6.690342 8.095191 5.282464 6.154374 38 H 4.431441 8.050365 9.367175 7.234406 8.165439 39 H 6.775356 9.894501 11.080567 9.497883 10.455000 40 H 7.123134 9.273497 8.911458 9.030935 9.981061 41 H 4.918592 7.251379 6.640934 6.581443 7.521563 42 H 5.267242 6.497880 2.223770 3.351855 3.512670 43 H 4.666101 6.966665 3.798408 2.601149 2.690281 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197522 6.630582 6.149551 0.000000 10 N 15.698472 14.237287 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200641 14.602470 13 C 3.608941 2.433206 1.453658 4.892453 12.324097 14 C 4.483128 2.890243 2.442484 3.774873 11.368316 15 C 4.964111 3.795438 3.314839 3.603990 10.971363 16 C 5.586563 4.289018 4.231397 4.024115 11.127852 17 C 6.166728 5.234503 5.155159 4.838900 11.390933 18 C 6.429917 5.897550 5.521062 5.127272 11.275236 19 C 5.686890 5.398753 4.754084 5.073502 11.463676 20 C 4.801847 4.315377 3.553542 4.521870 11.462437 21 C 5.792666 4.353047 3.768610 2.409316 9.945623 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247506 7.169137 2.303219 7.766135 24 C 9.309882 7.570372 7.251773 1.377656 6.860268 25 C 10.640888 8.983586 8.579216 2.458635 5.385824 26 C 11.817109 10.045027 9.752158 3.743095 4.826384 27 C 13.052001 11.345063 10.983964 4.878479 3.505833 28 C 13.232552 11.694451 11.182896 5.072188 2.591202 29 C 12.202176 10.805755 10.184565 4.219985 3.506254 30 C 10.875086 9.433783 8.845839 2.835835 4.827425 31 C 14.591536 13.099019 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345485 14.520646 34 H 5.902480 4.280714 4.497702 4.100761 11.201981 35 H 7.461615 6.978964 6.604416 5.587463 11.057054 36 H 6.046035 4.896158 4.044031 2.566959 9.704899 37 H 10.040498 8.017502 8.055492 3.346295 7.734353 38 H 11.857098 9.960836 9.809824 4.102908 5.626899 39 H 13.959923 12.182702 11.890822 5.843226 3.488354 40 H 12.521300 11.278901 10.552416 4.848579 3.489119 41 H 10.100293 8.806526 8.111304 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954368 12.123707 43 H 4.151342 2.778079 2.083249 5.079792 12.381203 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611933 1.516220 0.000000 15 C 4.719886 4.143915 2.696115 1.568246 0.000000 16 C 5.115315 5.056891 3.898078 2.589621 1.478261 17 C 5.832449 5.738386 4.983890 3.819809 2.449376 18 C 6.394706 5.870131 5.300775 4.368356 2.816526 19 C 5.872707 4.960466 4.503156 3.885031 2.437972 20 C 4.941528 3.921277 3.176177 2.672575 1.468644 21 C 5.499966 4.799819 2.594247 1.467274 1.580481 22 C 6.622863 6.176818 3.871145 2.617057 2.687350 23 C 8.502967 8.397653 6.064550 4.789326 4.902380 24 C 8.808652 8.382624 6.024778 4.833239 4.740568 25 C 10.211014 9.655024 7.301653 6.185092 5.972353 26 C 11.292110 10.882309 8.499733 7.339219 7.180917 27 C 12.584743 12.072594 9.697702 8.585132 8.354455 28 C 12.902696 12.175449 9.859662 8.844163 8.507149 29 C 11.977336 11.100026 8.855468 7.920877 7.522314 30 C 10.613428 9.796976 7.528754 6.552885 6.197241 31 C 14.299127 13.510746 11.216143 10.236595 9.862498 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054629 4.431401 34 H 5.195343 5.483964 4.174864 2.766702 2.218417 35 H 7.450244 6.917066 6.345494 5.378437 3.813960 36 H 5.972807 4.902190 2.750793 2.174797 2.208852 37 H 9.268308 9.315181 7.001917 5.728461 5.882160 38 H 11.217548 11.003622 8.618955 7.404099 7.349535 39 H 13.432455 13.013852 10.621752 9.482099 9.286614 40 H 12.407600 11.373425 9.224093 8.393344 7.923973 41 H 9.942219 8.981099 6.797800 5.919260 5.502440 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084231 3.662963 2.647668 22 C 3.118379 4.179782 4.712360 4.634719 3.879837 23 C 4.785096 5.671177 6.420943 6.698378 6.157609 24 C 4.861561 5.630327 6.081348 6.237296 5.773998 25 C 6.106596 6.701563 6.967117 7.141664 6.827683 26 C 7.154035 7.720941 8.096442 8.395847 8.117448 27 C 8.358965 8.824590 9.067596 9.361519 9.173719 28 C 8.657210 9.038021 9.059172 9.245300 9.129740 29 C 7.821907 8.191467 8.071224 8.128397 8.010755 30 C 6.520626 6.991288 6.967538 7.001179 6.781852 31 C 10.016618 10.325712 10.263542 10.451470 10.405252 32 H 5.662571 6.310545 6.998010 6.627917 5.797524 33 H 5.513403 6.102352 5.985117 4.898252 3.913936 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726552 2.718498 37 H 5.621056 6.457005 7.293887 7.672466 7.171126 38 H 7.189007 7.816419 8.373381 8.753907 8.425452 39 H 9.205914 9.663663 9.977369 10.338694 10.160376 40 H 8.326096 8.617616 8.320754 8.282753 8.231499 41 H 5.995388 6.455541 6.288917 6.172876 5.936948 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890043 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621363 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010429 6.458289 8.786856 8.609055 9.785823 34 H 2.952026 3.072498 4.321419 4.695985 6.030501 35 H 4.931573 5.375938 6.850084 6.427604 7.134254 36 H 1.084756 2.125643 4.475358 3.908028 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207047 7.351559 43 H 3.058295 4.074052 6.035942 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643400 12.776008 11.401624 33 H 11.073968 12.194314 12.174836 11.023087 9.775335 34 H 6.935579 8.212511 8.681250 7.985639 6.665614 35 H 8.198876 9.057286 8.981838 8.026134 7.048428 36 H 6.270949 7.330044 7.305113 6.205922 4.916734 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632105 9.740515 9.747863 8.641023 7.374930 43 H 8.488634 9.694620 9.918437 8.981506 7.667492 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461617 4.166458 0.000000 34 H 10.071483 5.609847 6.085938 0.000000 35 H 10.100542 8.019543 6.977634 4.187812 0.000000 36 H 8.619190 6.900443 4.881777 3.961066 5.186523 37 H 6.628318 9.737200 9.759494 5.031799 7.667882 38 H 4.579089 11.772761 11.295613 6.810938 8.526399 39 H 2.673642 14.052290 13.176600 8.979857 9.941937 40 H 2.673776 13.254805 11.196070 8.609054 8.220238 41 H 4.593491 10.782647 8.885065 6.287004 6.419741 42 H 11.050431 5.198708 2.576512 4.789809 6.249700 43 H 11.273952 4.796799 3.545868 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634293 2.242992 0.000000 39 H 8.333613 4.693494 2.450771 0.000000 40 H 6.514514 6.336644 4.950947 4.298020 0.000000 41 H 4.098020 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882450 10.717453 8.887522 43 H 3.194806 6.906401 8.552365 10.579219 9.395699 41 42 43 41 H 0.000000 42 H 6.536416 0.000000 43 H 7.011063 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402997836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000054 0.000040 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3291 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2298 1570. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 0.000000123 -0.000000490 2 9 0.000000637 0.000001934 -0.000000473 3 9 0.000001290 -0.000000111 0.000000674 4 8 -0.000000426 0.000000013 -0.000000176 5 1 -0.000000395 0.000000069 -0.000000244 6 7 0.000000870 -0.000000148 0.000000529 7 7 0.000000074 -0.000000061 0.000000060 8 7 0.000000399 -0.000000406 0.000000349 9 7 -0.000000277 -0.000000240 -0.000000085 10 7 -0.000000682 -0.000000555 0.000000001 11 6 0.000000381 0.000000081 0.000000093 12 6 0.000000927 -0.000000391 0.000000595 13 6 0.000000292 -0.000000632 0.000000409 14 6 -0.000000023 -0.000000257 0.000000121 15 6 0.000000588 0.000000389 0.000000196 16 6 0.000000326 0.000000883 -0.000000218 17 6 0.000000733 0.000001323 -0.000000182 18 6 0.000001344 0.000001356 0.000000096 19 6 0.000001467 0.000000650 0.000000442 20 6 0.000001133 0.000000350 0.000000383 21 6 0.000000123 -0.000000183 0.000000070 22 6 -0.000000343 -0.000000109 -0.000000108 23 6 -0.000001160 0.000000015 -0.000000530 24 6 -0.000000760 -0.000000176 -0.000000305 25 6 -0.000000730 -0.000000257 -0.000000258 26 6 -0.000001188 -0.000000147 -0.000000480 27 6 -0.000001169 -0.000000262 -0.000000494 28 6 -0.000000675 -0.000000401 -0.000000177 29 6 -0.000000216 -0.000000537 0.000000082 30 6 -0.000000239 -0.000000375 0.000000076 31 6 -0.000000654 -0.000000568 -0.000000189 32 1 0.000000200 0.000000334 -0.000000033 33 1 0.000001248 -0.000000637 0.000000854 34 1 -0.000000092 0.000000940 -0.000000420 35 1 0.000001509 0.000001563 0.000000103 36 1 0.000000376 -0.000000588 0.000000406 37 1 -0.000001568 0.000000158 -0.000000811 38 1 -0.000001568 0.000000020 -0.000000761 39 1 -0.000001537 -0.000000150 -0.000000678 40 1 0.000000152 -0.000000669 0.000000342 41 1 0.000000115 -0.000000511 0.000000268 42 1 0.000000604 -0.000000842 0.000000621 43 1 -0.000000131 -0.000000988 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000019 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 67 DE= 2.55D-11 DEPred=-4.74D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00189 0.00262 0.00344 0.00972 Eigenvalues --- 0.01205 0.01525 0.01537 0.01567 0.01823 Eigenvalues --- 0.01855 0.01941 0.01970 0.02049 0.02112 Eigenvalues --- 0.02127 0.02170 0.02176 0.02185 0.02216 Eigenvalues --- 0.02224 0.02234 0.02246 0.02248 0.02400 Eigenvalues --- 0.02447 0.02525 0.02580 0.02607 0.02638 Eigenvalues --- 0.02858 0.03639 0.04388 0.05339 0.05585 Eigenvalues --- 0.05768 0.05877 0.06585 0.06658 0.07537 Eigenvalues --- 0.08029 0.08537 0.09143 0.10114 0.12582 Eigenvalues --- 0.13025 0.14571 0.15845 0.15916 0.15964 Eigenvalues --- 0.15995 0.16002 0.16008 0.16018 0.16095 Eigenvalues --- 0.16668 0.17684 0.19797 0.20829 0.21299 Eigenvalues --- 0.22042 0.22475 0.22871 0.22948 0.23977 Eigenvalues --- 0.24255 0.24332 0.24399 0.24551 0.24992 Eigenvalues --- 0.25141 0.25864 0.26080 0.27061 0.28137 Eigenvalues --- 0.29394 0.29998 0.30731 0.31921 0.32373 Eigenvalues --- 0.33322 0.34174 0.34431 0.35015 0.35069 Eigenvalues --- 0.35247 0.35349 0.35407 0.35461 0.35476 Eigenvalues --- 0.35547 0.35619 0.35659 0.35834 0.35924 Eigenvalues --- 0.36004 0.36234 0.36909 0.40552 0.42269 Eigenvalues --- 0.42762 0.43817 0.44438 0.46052 0.46463 Eigenvalues --- 0.46945 0.47961 0.48370 0.49413 0.50272 Eigenvalues --- 0.51116 0.51626 0.52282 0.52883 0.53588 Eigenvalues --- 0.54419 0.56410 0.57095 0.59121 0.61171 Eigenvalues --- 0.65027 0.67660 1.33248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.76024892D-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: 0.29845 0.70155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 -0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 -0.00000 0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 0.00000 -0.00000 2.28026 A8 1.95484 0.00000 -0.00000 0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 -0.00000 0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 -0.00000 0.00000 1.90192 A18 1.96159 0.00000 -0.00000 0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 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0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 -0.00000 0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 -0.00000 0.00000 2.07287 A64 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 -0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A70 2.09014 -0.00000 -0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 0.00000 0.00000 -0.00000 0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 -0.00000 0.00000 -0.00778 D4 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14014 D5 -0.81326 -0.00000 -0.00000 0.00000 -0.00000 -0.81327 D6 1.73323 0.00000 -0.00000 0.00000 -0.00000 1.73323 D7 2.95420 -0.00000 -0.00000 0.00000 -0.00000 2.95420 D8 -0.00819 -0.00000 0.00000 -0.00000 0.00000 -0.00819 D9 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D10 0.00767 0.00000 -0.00000 0.00000 -0.00000 0.00767 D11 -3.13197 -0.00000 -0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 0.00000 3.12646 D14 0.00525 0.00000 0.00000 -0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00504 -0.00000 0.00000 -0.00000 0.00000 -0.00504 D17 3.13469 0.00000 0.00000 -0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 -0.00000 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0.00000 3.04149 D55 -2.52228 0.00000 0.00001 -0.00000 0.00000 -2.52227 D56 0.48997 0.00000 0.00000 -0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00001 -0.00000 0.00000 1.18966 D58 -2.08127 0.00000 0.00000 -0.00000 0.00000 -2.08127 D59 -0.21534 -0.00000 0.00000 -0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 0.00000 -2.48230 D71 -0.25661 0.00000 -0.00000 0.00000 0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 0.00000 -0.00000 2.69707 D73 2.76797 -0.00000 -0.00000 0.00000 -0.00000 2.76796 D74 -0.23982 -0.00000 -0.00000 0.00000 -0.00000 -0.23982 D75 -0.09039 0.00000 0.00001 -0.00000 0.00000 -0.09039 D76 3.02404 0.00000 0.00001 -0.00000 0.00000 3.02404 D77 1.24877 -0.00000 0.00001 -0.00000 0.00000 1.24877 D78 -1.91999 0.00000 0.00001 -0.00000 0.00000 -1.91998 D79 -2.68709 0.00000 0.00001 -0.00000 0.00000 -2.68708 D80 0.42734 0.00000 0.00001 -0.00000 0.00000 0.42735 D81 0.00529 0.00000 -0.00000 0.00000 -0.00000 0.00529 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13987 -0.00000 -0.00000 -0.00000 -0.00001 3.13986 D84 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D85 3.14029 -0.00000 -0.00004 -0.00000 -0.00004 3.14025 D86 -0.00132 -0.00000 -0.00004 -0.00000 -0.00004 -0.00136 D87 -0.00207 -0.00000 -0.00005 -0.00000 -0.00005 -0.00211 D88 3.13951 -0.00000 -0.00005 -0.00000 -0.00005 3.13947 D89 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D90 0.00015 -0.00000 -0.00001 -0.00000 -0.00001 0.00015 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00001 -0.00000 -0.00001 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.825706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734433 5.275626 7.319853 2 9 0 -1.123715 7.877739 3.771929 3 9 0 3.834743 9.718650 3.963112 4 8 0 3.139289 5.677175 4.877663 5 1 0 3.376065 5.429666 3.957828 6 7 0 5.317182 7.407697 0.969225 7 7 0 4.494020 6.002645 2.518436 8 7 0 4.996593 7.113338 3.109811 9 7 0 2.017298 7.547420 8.471933 10 7 0 -0.449340 9.374763 15.437118 11 6 0 4.706608 6.229370 1.236539 12 6 0 5.477587 7.936982 2.169243 13 6 0 4.934302 7.259664 4.554744 14 6 0 3.530822 6.986911 5.059494 15 6 0 2.381031 8.044351 4.920948 16 6 0 1.044946 7.519979 4.567159 17 6 0 0.091341 8.347355 4.105503 18 6 0 0.283902 9.777820 4.192969 19 6 0 1.559328 10.217578 4.182304 20 6 0 2.589776 9.395656 4.384929 21 6 0 3.040276 7.614715 6.291614 22 6 0 2.291236 6.927549 7.363597 23 6 0 1.091187 5.481713 8.896186 24 6 0 1.333748 6.743512 9.357612 25 6 0 0.942743 7.293566 10.668699 26 6 0 0.245965 6.522740 11.606127 27 6 0 -0.114193 7.052558 12.832142 28 6 0 0.220540 8.374468 13.142559 29 6 0 0.916306 9.154804 12.215248 30 6 0 1.271333 8.614213 10.991348 31 6 0 -0.150196 8.927965 14.412050 32 1 0 4.411171 5.520658 0.476196 33 1 0 5.924883 8.892589 2.399249 34 1 0 0.837913 6.466502 4.696103 35 1 0 -0.579259 10.398127 4.428289 36 1 0 3.647473 8.419861 6.691299 37 1 0 0.581978 4.666748 9.388053 38 1 0 -0.021355 5.496643 11.382614 39 1 0 -0.653765 6.447313 13.551154 40 1 0 1.175565 10.179256 12.456108 41 1 0 1.810220 9.212289 10.267645 42 1 0 5.279384 8.256029 4.810999 43 1 0 5.595637 6.521789 5.015367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246691 0.000000 3 F 5.951426 5.292618 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125977 4.313443 0.981540 0.000000 6 N 7.596862 7.039975 4.062203 4.797272 4.075818 7 N 5.585471 6.053608 4.041092 2.739923 1.910491 8 N 5.634122 6.203296 2.977527 2.938952 2.485960 9 N 2.562880 5.662606 5.324172 4.204219 5.168005 10 N 9.352100 11.780174 12.252528 11.749575 12.726807 11 C 6.837409 6.567952 4.513250 4.002398 3.132935 12 C 6.900928 6.793327 3.015169 4.232009 3.728547 13 C 4.671339 6.139576 2.757838 2.414668 2.476551 14 C 3.356299 4.910816 2.959192 1.379046 1.913800 15 C 3.720038 3.692052 2.415368 2.486031 2.958762 16 C 3.617988 2.337407 3.603053 2.806886 3.189797 17 C 4.739970 1.344683 3.989208 4.125055 4.395922 18 C 5.670203 2.401868 3.558765 5.043544 5.340712 19 C 5.856430 3.583570 2.339762 4.857474 5.125917 20 C 5.130306 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874097 3.237227 2.400650 3.214616 22 C 1.743788 5.046269 4.662183 2.909037 3.875535 23 C 1.714952 6.074927 7.057899 4.514582 5.441577 24 C 2.543167 6.206887 6.648838 4.946412 5.920720 25 C 3.989188 7.223360 7.694776 6.401064 7.377734 26 C 4.705632 8.067633 9.028225 7.372824 8.335995 27 C 6.079492 9.153552 10.067861 8.703479 9.673114 28 C 6.767466 9.479582 9.956482 9.170768 10.148324 29 C 6.299385 8.779648 8.771142 8.418771 9.386802 30 C 4.984024 7.641901 7.562205 7.035097 8.002602 31 C 8.196991 10.736055 11.210941 10.596833 11.574254 32 H 7.352592 6.859494 5.487621 4.584222 3.633384 33 H 7.406392 7.252373 2.738016 4.923510 4.573563 34 H 3.017615 2.587213 4.482714 2.439740 2.839418 35 H 6.320944 2.660751 4.490154 6.026352 6.368008 36 H 3.733768 5.619685 3.027363 3.327139 4.060394 37 H 2.444654 6.690343 8.095194 5.282463 6.154373 38 H 4.431440 8.050301 9.367168 7.234407 8.165439 39 H 6.775356 9.894453 11.080563 9.497885 10.455001 40 H 7.123134 9.273544 8.911473 9.030934 9.981060 41 H 4.918591 7.251436 6.640951 6.581440 7.521562 42 H 5.267242 6.497880 2.223771 3.351856 3.512670 43 H 4.666099 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149551 0.000000 10 N 15.698474 14.237286 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602471 13 C 3.608941 2.433207 1.453658 4.892453 12.324095 14 C 4.483129 2.890243 2.442484 3.774873 11.368316 15 C 4.964114 3.795438 3.314840 3.603989 10.971364 16 C 5.586568 4.289018 4.231398 4.024113 11.127853 17 C 6.166735 5.234504 5.155162 4.838896 11.390935 18 C 6.429924 5.897550 5.521064 5.127269 11.275238 19 C 5.686896 5.398753 4.754086 5.073500 11.463678 20 C 4.801850 4.315375 3.553543 4.521870 11.462440 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570372 7.251773 1.377656 6.860268 25 C 10.640890 8.983586 8.579216 2.458635 5.385824 26 C 11.817110 10.045028 9.752161 3.743095 4.826384 27 C 13.052002 11.345063 10.983967 4.878479 3.505833 28 C 13.232554 11.694450 11.182896 5.072188 2.591202 29 C 12.202178 10.805753 10.184562 4.219985 3.506254 30 C 10.875088 9.433781 8.845835 2.835835 4.827424 31 C 14.591538 13.099018 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345488 14.520649 34 H 5.902485 4.280714 4.497703 4.100759 11.201982 35 H 7.461623 6.978965 6.604418 5.587458 11.057055 36 H 6.046036 4.896158 4.044031 2.566959 9.704899 37 H 10.040499 8.017501 8.055492 3.346295 7.734353 38 H 11.857099 9.960838 9.809830 4.102908 5.626899 39 H 13.959924 12.182704 11.890827 5.843226 3.488354 40 H 12.521303 11.278898 10.552410 4.848579 3.489119 41 H 10.100295 8.806522 8.111298 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123706 43 H 4.151342 2.778081 2.083249 5.079792 12.381200 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696115 1.568246 0.000000 16 C 5.115317 5.056896 3.898078 2.589621 1.478262 17 C 5.832453 5.738393 4.983891 3.819809 2.449376 18 C 6.394710 5.870137 5.300775 4.368356 2.816526 19 C 5.872709 4.960472 4.503156 3.885030 2.437972 20 C 4.941529 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871144 2.617057 2.687349 23 C 8.502967 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024778 4.833239 4.740567 25 C 10.211015 9.655026 7.301653 6.185092 5.972352 26 C 11.292110 10.882312 8.499740 7.339220 7.180907 27 C 12.584743 12.072597 9.697707 8.585133 8.354447 28 C 12.902696 12.175450 9.859661 8.844163 8.507149 29 C 11.977337 11.100026 8.855460 7.920876 7.522323 30 C 10.613429 9.796976 7.528746 6.552884 6.197251 31 C 14.299127 13.510747 11.216142 10.236595 9.862499 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054631 4.431406 34 H 5.195346 5.483968 4.174865 2.766702 2.218417 35 H 7.450248 6.917073 6.345494 5.378436 3.813960 36 H 5.972808 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728461 5.882161 38 H 11.217547 11.003627 8.618968 7.404101 7.349518 39 H 13.432454 13.013857 10.621761 9.482100 9.286602 40 H 12.407602 11.373423 9.224081 8.393342 7.923989 41 H 9.942220 8.981096 6.797785 5.919258 5.502461 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662962 2.647668 22 C 3.118378 4.179781 4.712359 4.634718 3.879838 23 C 4.785095 5.671176 6.420942 6.698377 6.157609 24 C 4.861558 5.630323 6.081344 6.237294 5.773998 25 C 6.106594 6.701559 6.967113 7.141662 6.827683 26 C 7.154015 7.720912 8.096413 8.395826 8.117438 27 C 8.358949 8.824566 9.067571 9.361502 9.173710 28 C 8.657210 9.038020 9.059171 9.245300 9.129742 29 C 7.821922 8.191490 8.071248 8.128417 8.010768 30 C 6.520644 6.991312 6.967565 7.001200 6.781866 31 C 10.016619 10.325713 10.263543 10.451472 10.405255 32 H 5.662573 6.310548 6.998013 6.627918 5.797524 33 H 5.513409 6.102360 5.985126 4.898260 3.913942 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726552 2.718500 37 H 5.621057 6.457005 7.293888 7.672467 7.171127 38 H 7.188972 7.816368 8.373330 8.753871 8.425432 39 H 9.205889 9.663625 9.977330 10.338666 10.160362 40 H 8.326123 8.617656 8.320798 8.282787 8.231521 41 H 5.995423 6.455590 6.288971 6.172919 5.936975 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010431 6.458291 8.786858 8.609057 9.785826 34 H 2.952025 3.072497 4.321417 4.695983 6.030499 35 H 4.931571 5.375936 6.850081 6.427599 7.134248 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207047 7.351560 43 H 3.058295 4.074051 6.035941 6.088346 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776010 11.401626 33 H 11.073974 12.194318 12.174838 11.023086 9.775335 34 H 6.935560 8.212496 8.681250 7.985653 6.665629 35 H 8.198840 9.057255 8.981836 8.026163 7.048459 36 H 6.270953 7.330047 7.305113 6.205918 4.916729 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632112 9.740521 9.747862 8.641015 7.374922 43 H 8.488646 9.694630 9.918435 8.981492 7.667476 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461620 4.166459 0.000000 34 H 10.071483 5.609849 6.085943 0.000000 35 H 10.100542 8.019547 6.977644 4.187812 0.000000 36 H 8.619190 6.900443 4.881779 3.961066 5.186522 37 H 6.628318 9.737200 9.759495 5.031799 7.667883 38 H 4.579089 11.772757 11.295620 6.810903 8.526338 39 H 2.673641 14.052287 13.176606 8.979832 9.941888 40 H 2.673776 13.254809 11.196068 8.609078 8.220291 41 H 4.593491 10.782651 8.885061 6.287034 6.419805 42 H 11.050430 5.198708 2.576512 4.789809 6.249699 43 H 11.273949 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634300 2.242992 0.000000 39 H 8.333618 4.693494 2.450771 0.000000 40 H 6.514508 6.336643 4.950947 4.298020 0.000000 41 H 4.098010 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882464 10.717463 8.887509 43 H 3.194804 6.906398 8.552389 10.579236 9.395676 41 42 43 41 H 0.000000 42 H 6.536399 0.000000 43 H 7.011034 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402044812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000033 -0.000026 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2133 426. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001022 0.000000027 -0.000000511 2 9 0.000000648 0.000001926 -0.000000463 3 9 0.000001243 -0.000000140 0.000000703 4 8 -0.000000444 -0.000000043 -0.000000230 5 1 -0.000000388 0.000000093 -0.000000204 6 7 0.000000914 -0.000000055 0.000000381 7 7 0.000000114 0.000000017 0.000000094 8 7 0.000000380 -0.000000441 0.000000282 9 7 -0.000000280 -0.000000239 0.000000055 10 7 -0.000000703 -0.000000538 0.000000044 11 6 0.000000314 -0.000000028 0.000000220 12 6 0.000000897 -0.000000427 0.000000768 13 6 0.000000318 -0.000000644 0.000000306 14 6 0.000000072 -0.000000241 0.000000036 15 6 0.000000548 0.000000407 0.000000098 16 6 0.000000322 0.000000887 -0.000000193 17 6 0.000000670 0.000001280 -0.000000199 18 6 0.000001370 0.000001328 0.000000105 19 6 0.000001651 0.000000623 0.000000453 20 6 0.000001080 0.000000476 0.000000325 21 6 0.000000123 -0.000000192 0.000000156 22 6 -0.000000385 -0.000000160 -0.000000018 23 6 -0.000001151 0.000000063 -0.000000583 24 6 -0.000000691 -0.000000129 -0.000000377 25 6 -0.000000708 -0.000000236 -0.000000270 26 6 -0.000001179 -0.000000154 -0.000000470 27 6 -0.000001110 -0.000000049 -0.000000388 28 6 -0.000000734 -0.000000373 -0.000000030 29 6 -0.000000344 -0.000000604 0.000000228 30 6 -0.000000265 -0.000000397 0.000000062 31 6 -0.000000544 -0.000000704 -0.000000523 32 1 0.000000204 0.000000340 -0.000000061 33 1 0.000001242 -0.000000634 0.000000841 34 1 -0.000000097 0.000000911 -0.000000424 35 1 0.000001463 0.000001599 0.000000116 36 1 0.000000393 -0.000000526 0.000000422 37 1 -0.000001569 0.000000163 -0.000000827 38 1 -0.000001522 -0.000000019 -0.000000749 39 1 -0.000001476 -0.000000170 -0.000000690 40 1 0.000000109 -0.000000676 0.000000297 41 1 0.000000078 -0.000000493 0.000000229 42 1 0.000000598 -0.000000835 0.000000638 43 1 -0.000000139 -0.000000993 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000054 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 68 DE= -1.36D-11 DEPred=-8.83D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00064 0.00170 0.00213 0.00346 0.00957 Eigenvalues --- 0.01224 0.01500 0.01541 0.01563 0.01822 Eigenvalues --- 0.01855 0.01936 0.01974 0.02045 0.02110 Eigenvalues --- 0.02126 0.02163 0.02171 0.02186 0.02217 Eigenvalues --- 0.02225 0.02234 0.02248 0.02251 0.02393 Eigenvalues --- 0.02453 0.02525 0.02571 0.02610 0.02634 Eigenvalues --- 0.02844 0.03668 0.04466 0.05324 0.05564 Eigenvalues --- 0.05763 0.05864 0.06612 0.06669 0.07540 Eigenvalues --- 0.07996 0.08550 0.09152 0.10043 0.12496 Eigenvalues --- 0.13045 0.14538 0.15833 0.15909 0.15956 Eigenvalues --- 0.15998 0.16003 0.16008 0.16019 0.16102 Eigenvalues --- 0.16649 0.17674 0.19766 0.20817 0.21295 Eigenvalues --- 0.22035 0.22403 0.22876 0.22946 0.23969 Eigenvalues --- 0.24231 0.24300 0.24397 0.24517 0.24992 Eigenvalues --- 0.25147 0.25853 0.26072 0.27077 0.28154 Eigenvalues --- 0.29390 0.30009 0.30699 0.31936 0.32328 Eigenvalues --- 0.33325 0.34153 0.34439 0.35019 0.35077 Eigenvalues --- 0.35245 0.35350 0.35409 0.35459 0.35476 Eigenvalues --- 0.35523 0.35613 0.35655 0.35834 0.35922 Eigenvalues --- 0.36003 0.36237 0.36895 0.40535 0.42275 Eigenvalues --- 0.42761 0.43649 0.44169 0.46056 0.46520 Eigenvalues --- 0.46947 0.47965 0.48351 0.49354 0.50302 Eigenvalues --- 0.51138 0.51661 0.52297 0.52759 0.53485 Eigenvalues --- 0.54478 0.56400 0.57030 0.59146 0.61151 Eigenvalues --- 0.65031 0.67631 1.35476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.86922018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17601 0.82399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 0.00000 1.90789 A6 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 -0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 -0.00000 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3.04149 D55 -2.52227 0.00000 -0.00000 0.00000 0.00000 -2.52227 D56 0.48998 0.00000 -0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 -0.00000 0.00001 0.00000 1.18967 D58 -2.08127 0.00000 -0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 -0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 -0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 -0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 -0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 -0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 -0.00000 0.00000 0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09039 0.00000 -0.00000 0.00001 0.00001 -0.09038 D76 3.02404 0.00000 -0.00000 0.00001 0.00001 3.02405 D77 1.24877 0.00000 -0.00000 0.00001 0.00001 1.24878 D78 -1.91998 0.00000 -0.00000 0.00001 0.00001 -1.91998 D79 -2.68708 0.00000 -0.00000 0.00001 0.00001 -2.68707 D80 0.42735 0.00000 -0.00000 0.00001 0.00001 0.42736 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13987 D84 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D85 3.14025 0.00000 0.00004 -0.00000 0.00003 3.14028 D86 -0.00136 0.00000 0.00004 -0.00000 0.00003 -0.00133 D87 -0.00211 0.00000 0.00004 -0.00000 0.00003 -0.00208 D88 3.13947 0.00000 0.00004 -0.00000 0.00004 3.13950 D89 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D91 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D93 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D94 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.957998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734440 5.275621 7.319855 2 9 0 -1.123714 7.877766 3.771949 3 9 0 3.834755 9.718645 3.963112 4 8 0 3.139282 5.677173 4.877659 5 1 0 3.376054 5.429665 3.957822 6 7 0 5.317178 7.407693 0.969219 7 7 0 4.494007 6.002643 2.518429 8 7 0 4.996590 7.113331 3.109806 9 7 0 2.017302 7.547416 8.471933 10 7 0 -0.449366 9.374770 15.437105 11 6 0 4.706595 6.229370 1.236532 12 6 0 5.477589 7.936973 2.169240 13 6 0 4.934304 7.259653 4.554739 14 6 0 3.530824 6.986906 5.059492 15 6 0 2.381039 8.044353 4.920953 16 6 0 1.044948 7.519990 4.567168 17 6 0 0.091346 8.347374 4.105519 18 6 0 0.283916 9.777837 4.192989 19 6 0 1.559346 10.217587 4.182319 20 6 0 2.589789 9.395658 4.384936 21 6 0 3.040285 7.614710 6.291616 22 6 0 2.291243 6.927544 7.363598 23 6 0 1.091192 5.481709 8.896186 24 6 0 1.333753 6.743508 9.357612 25 6 0 0.942744 7.293563 10.668697 26 6 0 0.245998 6.522725 11.606140 27 6 0 -0.114166 7.052546 12.832152 28 6 0 0.220528 8.374470 13.142552 29 6 0 0.916262 9.154818 12.215227 30 6 0 1.271296 8.614224 10.991329 31 6 0 -0.150215 8.927970 14.412039 32 1 0 4.411150 5.520662 0.476188 33 1 0 5.924893 8.892576 2.399247 34 1 0 0.837910 6.466514 4.696110 35 1 0 -0.579239 10.398149 4.428316 36 1 0 3.647487 8.419850 6.691302 37 1 0 0.581980 4.666745 9.388052 38 1 0 -0.021289 5.496617 11.382642 39 1 0 -0.653712 6.447292 13.551175 40 1 0 1.175491 10.179281 12.456073 41 1 0 1.810158 9.212310 10.267615 42 1 0 5.279391 8.256015 4.810996 43 1 0 5.595636 6.521773 5.015358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951429 5.292617 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596862 7.039983 4.062200 4.797272 4.075818 7 N 5.585469 6.053610 4.041088 2.739922 1.910490 8 N 5.634120 6.203299 2.977524 2.938953 2.485960 9 N 2.562880 5.662594 5.324175 4.204220 5.168006 10 N 9.352100 11.780136 12.252528 11.749575 12.726807 11 C 6.837409 6.567957 4.513246 4.002398 3.132935 12 C 6.900927 6.793334 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692053 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806887 3.189798 17 C 4.739976 1.344683 3.989207 4.125056 4.395923 18 C 5.670209 2.401868 3.558765 5.043544 5.340713 19 C 5.856434 3.583570 2.339762 4.857474 5.125916 20 C 5.130310 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237230 2.400651 3.214616 22 C 1.743788 5.046266 4.662186 2.909037 3.875535 23 C 1.714952 6.074924 7.057902 4.514581 5.441576 24 C 2.543167 6.206876 6.648841 4.946412 5.920719 25 C 3.989188 7.223342 7.694778 6.401064 7.377734 26 C 4.705632 8.067638 9.028231 7.372823 8.335994 27 C 6.079492 9.153548 10.067866 8.703479 9.673113 28 C 6.767466 9.479551 9.956483 9.170769 10.148325 29 C 6.299385 8.779595 8.771140 8.418773 9.386803 30 C 4.984025 7.641851 7.562202 7.035099 8.002603 31 C 8.196991 10.736021 11.210942 10.596834 11.574255 32 H 7.352592 6.859498 5.487616 4.584222 3.633384 33 H 7.406392 7.252380 2.738017 4.923511 4.573563 34 H 3.017620 2.587214 4.482713 2.439741 2.839419 35 H 6.320949 2.660752 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027368 3.327139 4.060394 37 H 2.444654 6.690341 8.095196 5.282462 6.154372 38 H 4.431440 8.050333 9.367178 7.234405 8.165438 39 H 6.775355 9.894464 11.080571 9.497883 10.455000 40 H 7.123134 9.273473 8.911467 9.030936 9.981062 41 H 4.918592 7.251365 6.640943 6.581443 7.521564 42 H 5.267239 6.497880 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237288 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602475 13 C 3.608941 2.433207 1.453658 4.892455 12.324103 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964116 3.795436 3.314840 3.603986 10.971356 16 C 5.586572 4.289018 4.231400 4.024105 11.127835 17 C 6.166741 5.234504 5.155164 4.838885 11.390906 18 C 6.429930 5.897551 5.521066 5.127258 11.275208 19 C 5.686899 5.398751 4.754086 5.073493 11.463658 20 C 4.801851 4.315373 3.553542 4.521867 11.462431 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045026 9.752160 3.743095 4.826384 27 C 13.052004 11.345062 10.983967 4.878479 3.505833 28 C 13.232555 11.694451 11.182899 5.072188 2.591202 29 C 12.202179 10.805755 10.184568 4.219985 3.506254 30 C 10.875089 9.433783 8.845841 2.835835 4.827424 31 C 14.591540 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345491 14.520655 34 H 5.902488 4.280714 4.497705 4.100751 11.201964 35 H 7.461629 6.978965 6.604420 5.587445 11.057016 36 H 6.046037 4.896157 4.044031 2.566962 9.704903 37 H 10.040500 8.017499 8.055491 3.346295 7.734352 38 H 11.857099 9.960835 9.809826 4.102908 5.626899 39 H 13.959925 12.182702 11.890825 5.843226 3.488354 40 H 12.521305 11.278901 10.552419 4.848579 3.489119 41 H 10.100297 8.806526 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123714 43 H 4.151341 2.778082 2.083249 5.079796 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143921 2.696114 1.568245 0.000000 16 C 5.115319 5.056900 3.898079 2.589621 1.478262 17 C 5.832457 5.738398 4.983891 3.819809 2.449376 18 C 6.394712 5.870143 5.300775 4.368356 2.816526 19 C 5.872709 4.960475 4.503156 3.885030 2.437971 20 C 4.941528 3.921283 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024779 4.833239 4.740565 25 C 10.211015 9.655028 7.301656 6.185093 5.972348 26 C 11.292110 10.882312 8.499737 7.339219 7.180911 27 C 12.584743 12.072598 9.697707 8.585133 8.354448 28 C 12.902696 12.175454 9.859667 8.844165 8.507143 29 C 11.977337 11.100032 8.855472 7.920878 7.522309 30 C 10.613429 9.796981 7.528757 6.552886 6.197237 31 C 14.299127 13.510751 11.216148 10.236596 9.862492 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195348 5.483971 4.174865 2.766702 2.218418 35 H 7.450251 6.917078 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882162 38 H 11.217547 11.003625 8.618959 7.404099 7.349528 39 H 13.432454 13.013857 10.621757 9.482099 9.286607 40 H 12.407602 11.373431 9.224098 8.393345 7.923969 41 H 9.942220 8.981104 6.797802 5.919262 5.502438 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647669 22 C 3.118376 4.179777 4.712356 4.634716 3.879838 23 C 4.785094 5.671174 6.420941 6.698377 6.157611 24 C 4.861552 5.630314 6.081336 6.237289 5.773996 25 C 6.106584 6.701544 6.967099 7.141653 6.827680 26 C 7.154019 7.720918 8.096419 8.395832 8.117443 27 C 8.358948 8.824564 9.067570 9.361503 9.173713 28 C 8.657195 9.037996 9.059147 9.245284 9.129735 29 C 7.821894 8.191447 8.071203 8.128385 8.010752 30 C 6.520616 6.991271 6.967521 7.001169 6.781850 31 C 10.016602 10.325686 10.263515 10.451454 10.405246 32 H 5.662574 6.310551 6.998015 6.627918 5.797522 33 H 5.513414 6.102367 5.985133 4.898265 3.913945 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621056 6.457004 7.293887 7.672467 7.171128 38 H 7.188991 7.816394 8.373357 8.753891 8.425446 39 H 9.205896 9.663635 9.977341 10.338676 10.160369 40 H 8.326085 8.617598 8.320734 8.282742 8.231497 41 H 5.995381 6.455529 6.288905 6.172870 5.936948 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010433 6.458293 8.786859 8.609059 9.785829 34 H 2.952024 3.072494 4.321416 4.695976 6.030489 35 H 4.931569 5.375932 6.850079 6.427588 7.134230 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475072 6.207049 7.351563 43 H 3.058294 4.074051 6.035940 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643398 12.776007 11.401623 33 H 11.073974 12.194320 12.174843 11.023094 9.775342 34 H 6.935563 8.212495 8.681235 7.985627 6.665603 35 H 8.198846 9.057252 8.981804 8.026106 7.048404 36 H 6.270952 7.330048 7.305117 6.205926 4.916737 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632110 9.740521 9.747869 8.641028 7.374934 43 H 8.488641 9.694629 9.918445 8.981513 7.667496 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071467 5.609851 6.085947 0.000000 35 H 10.100505 8.019550 6.977650 4.187812 0.000000 36 H 8.619194 6.900443 4.881780 3.961065 5.186520 37 H 6.628317 9.737199 9.759496 5.031798 7.667881 38 H 4.579088 11.772758 11.295618 6.810920 8.526369 39 H 2.673641 14.052287 13.176607 8.979838 9.941900 40 H 2.673776 13.254805 11.196078 8.609043 8.220210 41 H 4.593491 10.782647 8.885071 6.286997 6.419723 42 H 11.050438 5.198708 2.576512 4.789809 6.249698 43 H 11.273961 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634296 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514518 6.336643 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882456 10.717459 8.887527 43 H 3.194803 6.906397 8.552373 10.579228 9.395705 41 42 43 41 H 0.000000 42 H 6.536419 0.000000 43 H 7.011065 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404957570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000016 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2292 1461. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000973 0.000000130 -0.000000515 2 9 0.000000617 0.000001906 -0.000000474 3 9 0.000001428 -0.000000061 0.000000648 4 8 -0.000000434 0.000000013 -0.000000192 5 1 -0.000000390 0.000000082 -0.000000235 6 7 0.000000861 -0.000000145 0.000000494 7 7 0.000000067 -0.000000127 0.000000066 8 7 0.000000428 -0.000000390 0.000000403 9 7 -0.000000245 -0.000000249 -0.000000067 10 7 -0.000000660 -0.000000589 -0.000000054 11 6 0.000000388 0.000000121 0.000000108 12 6 0.000000908 -0.000000401 0.000000546 13 6 0.000000225 -0.000000672 0.000000407 14 6 0.000000089 -0.000000124 0.000000146 15 6 0.000000437 0.000000166 0.000000118 16 6 0.000000377 0.000000894 -0.000000188 17 6 0.000000781 0.000001484 -0.000000190 18 6 0.000001238 0.000001165 0.000000152 19 6 0.000001359 0.000000941 0.000000360 20 6 0.000001142 0.000000185 0.000000509 21 6 0.000000095 -0.000000279 0.000000151 22 6 -0.000000320 -0.000000121 -0.000000168 23 6 -0.000001172 0.000000030 -0.000000578 24 6 -0.000000746 -0.000000138 -0.000000264 25 6 -0.000000723 -0.000000237 -0.000000249 26 6 -0.000001202 -0.000000139 -0.000000507 27 6 -0.000001174 -0.000000233 -0.000000485 28 6 -0.000000687 -0.000000411 -0.000000151 29 6 -0.000000220 -0.000000529 0.000000105 30 6 -0.000000233 -0.000000416 0.000000067 31 6 -0.000000668 -0.000000529 -0.000000145 32 1 0.000000215 0.000000340 -0.000000025 33 1 0.000001247 -0.000000629 0.000000858 34 1 -0.000000086 0.000000982 -0.000000424 35 1 0.000001569 0.000001546 0.000000073 36 1 0.000000360 -0.000000553 0.000000377 37 1 -0.000001566 0.000000147 -0.000000812 38 1 -0.000001561 0.000000019 -0.000000757 39 1 -0.000001532 -0.000000151 -0.000000677 40 1 0.000000154 -0.000000678 0.000000342 41 1 0.000000118 -0.000000506 0.000000258 42 1 0.000000608 -0.000000838 0.000000627 43 1 -0.000000118 -0.000001007 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000653 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 0.000000026 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 69 DE= -3.64D-12 DEPred=-2.96D-11 R= 1.23D-01 Trust test= 1.23D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00040 0.00178 0.00276 0.00351 0.00970 Eigenvalues --- 0.01196 0.01525 0.01538 0.01563 0.01822 Eigenvalues --- 0.01856 0.01936 0.01970 0.02044 0.02111 Eigenvalues --- 0.02125 0.02168 0.02174 0.02183 0.02215 Eigenvalues --- 0.02224 0.02234 0.02247 0.02247 0.02405 Eigenvalues --- 0.02448 0.02526 0.02579 0.02605 0.02638 Eigenvalues --- 0.02853 0.03652 0.04393 0.05333 0.05576 Eigenvalues --- 0.05765 0.05877 0.06579 0.06665 0.07542 Eigenvalues --- 0.07997 0.08518 0.09150 0.10018 0.12543 Eigenvalues --- 0.13047 0.14550 0.15846 0.15918 0.15971 Eigenvalues --- 0.15994 0.16003 0.16007 0.16020 0.16095 Eigenvalues --- 0.16634 0.17656 0.19788 0.20861 0.21276 Eigenvalues --- 0.22038 0.22490 0.22877 0.22963 0.23982 Eigenvalues --- 0.24220 0.24302 0.24398 0.24561 0.24992 Eigenvalues --- 0.25136 0.25857 0.26102 0.27097 0.28088 Eigenvalues --- 0.29357 0.30017 0.30706 0.31879 0.32403 Eigenvalues --- 0.33344 0.34153 0.34429 0.35016 0.35070 Eigenvalues --- 0.35263 0.35350 0.35408 0.35454 0.35476 Eigenvalues --- 0.35560 0.35613 0.35654 0.35835 0.35917 Eigenvalues --- 0.36004 0.36238 0.36902 0.40564 0.42287 Eigenvalues --- 0.42762 0.44034 0.44272 0.46055 0.46420 Eigenvalues --- 0.46948 0.47906 0.48355 0.49342 0.50239 Eigenvalues --- 0.51098 0.51532 0.52286 0.52870 0.53543 Eigenvalues --- 0.54422 0.56410 0.57092 0.59130 0.61163 Eigenvalues --- 0.65026 0.67651 1.35089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.06068277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75277 0.24723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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0.00000 0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 -0.00000 -0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 -0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A71 2.09373 0.00000 -0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 -0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 0.00000 0.00000 0.00000 0.00000 3.12508 D3 -0.00778 -0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D4 3.14014 -0.00000 0.00000 -0.00000 0.00000 3.14014 D5 -0.81327 -0.00000 0.00000 0.00000 0.00000 -0.81327 D6 1.73323 0.00000 0.00000 -0.00000 -0.00000 1.73323 D7 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 D8 -0.00819 0.00000 -0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 -0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 0.00000 -0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 -0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 -0.00000 -0.00000 3.13469 D18 -3.12949 0.00000 0.00000 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0.00000 0.00000 -0.92322 D37 2.86044 0.00000 0.00000 0.00000 0.00000 2.86045 D38 1.55187 -0.00000 0.00000 0.00000 0.00000 1.55187 D39 -0.03801 0.00000 -0.00000 -0.00000 -0.00000 -0.03801 D40 -2.56365 -0.00000 -0.00000 -0.00000 -0.00000 -2.56365 D41 2.45020 0.00000 -0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 -0.00000 -0.00000 -0.00000 -0.07544 D43 0.10062 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 -0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 -0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 -0.00000 0.00000 0.00000 0.00000 2.32272 D52 -0.80443 -0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02924 0.00000 -0.00000 -0.00000 -0.00000 0.02924 D54 3.04149 0.00000 -0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 -0.00000 -0.00000 -0.00000 -0.00000 -2.52227 D56 0.48998 -0.00000 -0.00000 -0.00000 -0.00000 0.48997 D57 1.18967 -0.00000 -0.00000 -0.00000 -0.00000 1.18966 D58 -2.08127 -0.00000 -0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 -0.00000 -0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 -0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 -0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 -0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 -0.00000 -0.00000 -0.00000 -0.00000 -0.09038 D76 3.02405 -0.00000 -0.00000 -0.00000 -0.00000 3.02405 D77 1.24878 -0.00000 -0.00000 -0.00000 -0.00000 1.24878 D78 -1.91998 -0.00000 -0.00000 -0.00000 -0.00000 -1.91998 D79 -2.68707 -0.00000 -0.00000 -0.00000 -0.00000 -2.68708 D80 0.42736 -0.00000 -0.00000 -0.00000 -0.00000 0.42735 D81 0.00529 0.00000 0.00000 0.00000 0.00000 0.00529 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14028 -0.00000 -0.00001 -0.00000 -0.00001 3.14027 D86 -0.00133 -0.00000 -0.00001 -0.00000 -0.00001 -0.00134 D87 -0.00208 -0.00000 -0.00001 -0.00000 -0.00001 -0.00209 D88 3.13950 -0.00000 -0.00001 -0.00000 -0.00001 3.13949 D89 -3.14154 0.00000 -0.00000 0.00000 -0.00000 -3.14154 D90 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 -0.00000 0.00000 -3.14141 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.437407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734436 5.275622 7.319854 2 9 0 -1.123713 7.877757 3.771940 3 9 0 3.834753 9.718647 3.963118 4 8 0 3.139285 5.677173 4.877660 5 1 0 3.376058 5.429665 3.957824 6 7 0 5.317176 7.407696 0.969221 7 7 0 4.494011 6.002644 2.518431 8 7 0 4.996590 7.113334 3.109808 9 7 0 2.017302 7.547417 8.471934 10 7 0 -0.449357 9.374769 15.437109 11 6 0 4.706598 6.229371 1.236534 12 6 0 5.477586 7.936977 2.169241 13 6 0 4.934304 7.259656 4.554741 14 6 0 3.530824 6.986907 5.059493 15 6 0 2.381037 8.044352 4.920952 16 6 0 1.044948 7.519986 4.567165 17 6 0 0.091346 8.347367 4.105512 18 6 0 0.283913 9.777831 4.192980 19 6 0 1.559341 10.217584 4.182314 20 6 0 2.589786 9.395657 4.384936 21 6 0 3.040283 7.614710 6.291616 22 6 0 2.291241 6.927545 7.363599 23 6 0 1.091189 5.481711 8.896186 24 6 0 1.333751 6.743509 9.357613 25 6 0 0.942744 7.293564 10.668698 26 6 0 0.245989 6.522730 11.606137 27 6 0 -0.114174 7.052549 12.832150 28 6 0 0.220532 8.374470 13.142554 29 6 0 0.916276 9.154814 12.215233 30 6 0 1.271307 8.614221 10.991335 31 6 0 -0.150209 8.927969 14.412042 32 1 0 4.411155 5.520663 0.476190 33 1 0 5.924887 8.892582 2.399249 34 1 0 0.837911 6.466510 4.696108 35 1 0 -0.579245 10.398141 4.428302 36 1 0 3.647483 8.419853 6.691302 37 1 0 0.581977 4.666747 9.388052 38 1 0 -0.021308 5.496625 11.382635 39 1 0 -0.653727 6.447299 13.551170 40 1 0 1.175513 10.179274 12.456083 41 1 0 1.810176 9.212303 10.267624 42 1 0 5.279390 8.256019 4.810998 43 1 0 5.595637 6.521776 5.015360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246696 0.000000 3 F 5.951427 5.292619 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125977 4.313444 0.981540 0.000000 6 N 7.596862 7.039975 4.062203 4.797272 4.075818 7 N 5.585470 6.053606 4.041092 2.739923 1.910491 8 N 5.634122 6.203295 2.977526 2.938952 2.485960 9 N 2.562880 5.662600 5.324170 4.204220 5.168006 10 N 9.352100 11.780151 12.252523 11.749575 12.726807 11 C 6.837410 6.567951 4.513249 4.002398 3.132935 12 C 6.900927 6.793327 3.015169 4.232009 3.728547 13 C 4.671338 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720039 3.692052 2.415368 2.486031 2.958762 16 C 3.617991 2.337407 3.603054 2.806886 3.189797 17 C 4.739974 1.344683 3.989208 4.125055 4.395922 18 C 5.670207 2.401868 3.558765 5.043543 5.340712 19 C 5.856433 3.583571 2.339762 4.857475 5.125917 20 C 5.130308 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237227 2.400651 3.214616 22 C 1.743788 5.046268 4.662183 2.909037 3.875535 23 C 1.714952 6.074926 7.057899 4.514582 5.441577 24 C 2.543167 6.206882 6.648837 4.946413 5.920720 25 C 3.989188 7.223350 7.694774 6.401065 7.377734 26 C 4.705632 8.067640 9.028225 7.372824 8.335995 27 C 6.079493 9.153553 10.067861 8.703479 9.673114 28 C 6.767466 9.479564 9.956478 9.170769 10.148325 29 C 6.299385 8.779614 8.771136 8.418773 9.386803 30 C 4.984025 7.641869 7.562198 7.035098 8.002603 31 C 8.196991 10.736034 11.210937 10.596834 11.574255 32 H 7.352592 6.859492 5.487621 4.584222 3.633384 33 H 7.406392 7.252373 2.738016 4.923510 4.573563 34 H 3.017617 2.587213 4.482715 2.439740 2.839418 35 H 6.320949 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027362 3.327139 4.060394 37 H 2.444654 6.690342 8.095193 5.282463 6.154373 38 H 4.431440 8.050327 9.367172 7.234407 8.165439 39 H 6.775356 9.894465 11.080565 9.497884 10.455000 40 H 7.123134 9.273497 8.911464 9.030936 9.981061 41 H 4.918592 7.251388 6.640941 6.581443 7.521563 42 H 5.267240 6.497880 2.223771 3.351856 3.512670 43 H 4.666097 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698473 14.237287 13.665094 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602473 13 C 3.608941 2.433206 1.453658 4.892455 12.324100 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964114 3.795437 3.314839 3.603987 10.971358 16 C 5.586568 4.289017 4.231398 4.024108 11.127841 17 C 6.166734 5.234502 5.155161 4.838891 11.390917 18 C 6.429922 5.897548 5.521063 5.127264 11.275220 19 C 5.686894 5.398751 4.754085 5.073496 11.463665 20 C 4.801849 4.315374 3.553542 4.521867 11.462432 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045027 9.752161 3.743095 4.826384 27 C 13.052002 11.345063 10.983967 4.878479 3.505833 28 C 13.232554 11.694451 11.182898 5.072188 2.591202 29 C 12.202177 10.805755 10.184566 4.219985 3.506254 30 C 10.875087 9.433782 8.845839 2.835835 4.827424 31 C 14.591538 13.099019 12.550815 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128932 7.345488 14.520651 34 H 5.902485 4.280714 4.497704 4.100754 11.201970 35 H 7.461621 6.978963 6.604417 5.587454 11.057033 36 H 6.046035 4.896157 4.044030 2.566961 9.704901 37 H 10.040499 8.017501 8.055492 3.346295 7.734353 38 H 11.857099 9.960837 9.809828 4.102908 5.626898 39 H 13.959924 12.182703 11.890826 5.843226 3.488354 40 H 12.521302 11.278900 10.552416 4.848579 3.489119 41 H 10.100295 8.806525 8.111303 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123711 43 H 4.151342 2.778081 2.083249 5.079795 12.381210 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696115 1.568246 0.000000 16 C 5.115317 5.056896 3.898078 2.589621 1.478262 17 C 5.832452 5.738392 4.983890 3.819809 2.449376 18 C 6.394707 5.870136 5.300775 4.368356 2.816526 19 C 5.872707 4.960471 4.503156 3.885030 2.437972 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502967 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024779 4.833239 4.740565 25 C 10.211014 9.655026 7.301656 6.185093 5.972349 26 C 11.292110 10.882312 8.499738 7.339219 7.180910 27 C 12.584743 12.072597 9.697707 8.585133 8.354448 28 C 12.902696 12.175451 9.859665 8.844164 8.507144 29 C 11.977337 11.100028 8.855468 7.920877 7.522313 30 C 10.613429 9.796978 7.528754 6.552885 6.197241 31 C 14.299127 13.510748 11.216146 10.236596 9.862494 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054631 4.431406 34 H 5.195346 5.483968 4.174865 2.766702 2.218417 35 H 7.450245 6.917072 6.345494 5.378436 3.813960 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001916 5.728461 5.882161 38 H 11.217547 11.003626 8.618962 7.404100 7.349525 39 H 13.432454 13.013856 10.621759 9.482100 9.286605 40 H 12.407601 11.373427 9.224093 8.393344 7.923975 41 H 9.942220 8.981100 6.797797 5.919260 5.502444 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084231 3.662963 2.647668 22 C 3.118377 4.179780 4.712358 4.634718 3.879837 23 C 4.785094 5.671175 6.420942 6.698377 6.157609 24 C 4.861555 5.630319 6.081340 6.237292 5.773996 25 C 6.106588 6.701551 6.967106 7.141657 6.827680 26 C 7.154019 7.720918 8.096420 8.395832 8.117441 27 C 8.358949 8.824567 9.067573 9.361504 9.173711 28 C 8.657200 9.038006 9.059157 9.245290 9.129735 29 C 7.821903 8.191462 8.071219 8.128395 8.010755 30 C 6.520625 6.991285 6.967537 7.001179 6.781853 31 C 10.016608 10.325696 10.263526 10.451460 10.405247 32 H 5.662572 6.310546 6.998010 6.627916 5.797522 33 H 5.513409 6.102360 5.985126 4.898259 3.913942 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718500 37 H 5.621056 6.457005 7.293888 7.672467 7.171127 38 H 7.188986 7.816389 8.373352 8.753887 8.425441 39 H 9.205895 9.663635 9.977341 10.338674 10.160366 40 H 8.326097 8.617617 8.320756 8.282756 8.231503 41 H 5.995394 6.455549 6.288927 6.172885 5.936955 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786858 8.609058 9.785826 34 H 2.952024 3.072495 4.321416 4.695978 6.030492 35 H 4.931572 5.375936 6.850082 6.427596 7.134240 36 H 1.084756 2.125643 4.475359 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207049 7.351562 43 H 3.058295 4.074052 6.035942 6.088349 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643399 12.776008 11.401624 33 H 11.073973 12.194318 12.174840 11.023090 9.775338 34 H 6.935563 8.212495 8.681240 7.985635 6.665611 35 H 8.198849 9.057258 8.981819 8.026128 7.048426 36 H 6.270952 7.330047 7.305116 6.205923 4.916734 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632110 9.740520 9.747867 8.641024 7.374930 43 H 8.488643 9.694630 9.918443 8.981507 7.667491 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071472 5.609849 6.085943 0.000000 35 H 10.100522 8.019544 6.977643 4.187812 0.000000 36 H 8.619193 6.900443 4.881778 3.961065 5.186523 37 H 6.628317 9.737200 9.759495 5.031798 7.667883 38 H 4.579088 11.772759 11.295618 6.810916 8.526364 39 H 2.673641 14.052288 13.176605 8.979837 9.941902 40 H 2.673776 13.254806 11.196073 8.609053 8.220239 41 H 4.593491 10.782647 8.885066 6.287008 6.419752 42 H 11.050435 5.198708 2.576512 4.789809 6.249699 43 H 11.273958 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634297 2.242992 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514514 6.336643 4.950947 4.298020 0.000000 41 H 4.098019 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882458 10.717460 8.887521 43 H 3.194805 6.906399 8.552379 10.579232 9.395697 41 42 43 41 H 0.000000 42 H 6.536413 0.000000 43 H 7.011057 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404490164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000980 0.000000058 -0.000000518 2 9 0.000000634 0.000001928 -0.000000462 3 9 0.000001283 -0.000000125 0.000000667 4 8 -0.000000444 -0.000000017 -0.000000207 5 1 -0.000000390 0.000000091 -0.000000220 6 7 0.000000900 -0.000000120 0.000000467 7 7 0.000000055 -0.000000048 0.000000075 8 7 0.000000415 -0.000000423 0.000000347 9 7 -0.000000312 -0.000000236 0.000000005 10 7 -0.000000653 -0.000000613 -0.000000131 11 6 0.000000361 0.000000067 0.000000149 12 6 0.000000907 -0.000000408 0.000000633 13 6 0.000000263 -0.000000649 0.000000372 14 6 0.000000065 -0.000000188 0.000000075 15 6 0.000000541 0.000000304 0.000000164 16 6 0.000000333 0.000000886 -0.000000214 17 6 0.000000714 0.000001304 -0.000000195 18 6 0.000001342 0.000001368 0.000000102 19 6 0.000001528 0.000000638 0.000000452 20 6 0.000001127 0.000000422 0.000000355 21 6 0.000000109 -0.000000198 0.000000126 22 6 -0.000000355 -0.000000145 -0.000000073 23 6 -0.000001160 0.000000068 -0.000000558 24 6 -0.000000706 -0.000000137 -0.000000318 25 6 -0.000000721 -0.000000244 -0.000000256 26 6 -0.000001148 -0.000000140 -0.000000528 27 6 -0.000001167 -0.000000333 -0.000000498 28 6 -0.000000676 -0.000000436 -0.000000213 29 6 -0.000000203 -0.000000475 0.000000013 30 6 -0.000000260 -0.000000439 0.000000028 31 6 -0.000000722 -0.000000444 0.000000079 32 1 0.000000203 0.000000340 -0.000000041 33 1 0.000001253 -0.000000639 0.000000850 34 1 -0.000000093 0.000000936 -0.000000431 35 1 0.000001502 0.000001575 0.000000125 36 1 0.000000375 -0.000000548 0.000000408 37 1 -0.000001556 0.000000161 -0.000000821 38 1 -0.000001528 0.000000010 -0.000000738 39 1 -0.000001509 -0.000000162 -0.000000646 40 1 0.000000116 -0.000000648 0.000000340 41 1 0.000000082 -0.000000501 0.000000257 42 1 0.000000603 -0.000000839 0.000000630 43 1 -0.000000126 -0.000001000 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 70 DE= -1.27D-11 DEPred=-3.44D-12 R= 3.70D+00 Trust test= 3.70D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.00199 0.00208 0.00345 0.00955 Eigenvalues --- 0.01205 0.01504 0.01541 0.01564 0.01821 Eigenvalues --- 0.01855 0.01935 0.01974 0.02046 0.02110 Eigenvalues --- 0.02125 0.02164 0.02172 0.02185 0.02217 Eigenvalues --- 0.02225 0.02234 0.02247 0.02250 0.02395 Eigenvalues --- 0.02450 0.02525 0.02571 0.02606 0.02634 Eigenvalues --- 0.02848 0.03670 0.04503 0.05327 0.05577 Eigenvalues --- 0.05766 0.05875 0.06612 0.06677 0.07539 Eigenvalues --- 0.07989 0.08553 0.09134 0.10086 0.12563 Eigenvalues --- 0.13000 0.14572 0.15836 0.15914 0.15956 Eigenvalues --- 0.15992 0.16002 0.16007 0.16019 0.16098 Eigenvalues --- 0.16661 0.17695 0.19777 0.20813 0.21289 Eigenvalues --- 0.22038 0.22453 0.22872 0.22949 0.23976 Eigenvalues --- 0.24245 0.24312 0.24392 0.24532 0.24991 Eigenvalues --- 0.25146 0.25860 0.26070 0.27057 0.28154 Eigenvalues --- 0.29376 0.29993 0.30670 0.31939 0.32349 Eigenvalues --- 0.33326 0.34162 0.34437 0.35018 0.35066 Eigenvalues --- 0.35253 0.35351 0.35408 0.35459 0.35475 Eigenvalues --- 0.35536 0.35614 0.35649 0.35835 0.35921 Eigenvalues --- 0.36002 0.36241 0.36912 0.40588 0.42274 Eigenvalues --- 0.42761 0.43810 0.44216 0.46048 0.46434 Eigenvalues --- 0.46950 0.48016 0.48376 0.49358 0.50218 Eigenvalues --- 0.51118 0.51543 0.52279 0.52802 0.53529 Eigenvalues --- 0.54399 0.56411 0.57072 0.59136 0.61149 Eigenvalues --- 0.65037 0.67664 1.33697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.09558400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31919 0.68081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 -0.00000 0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 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D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48997 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 -0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 0.00000 -0.00000 2.69707 D73 2.76796 0.00000 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0.00006 D92 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.434752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734443 5.275619 7.319856 2 9 0 -1.123714 7.877764 3.771952 3 9 0 3.834755 9.718645 3.963114 4 8 0 3.139284 5.677173 4.877658 5 1 0 3.376054 5.429665 3.957821 6 7 0 5.317176 7.407694 0.969219 7 7 0 4.494005 6.002644 2.518428 8 7 0 4.996589 7.113332 3.109805 9 7 0 2.017303 7.547416 8.471934 10 7 0 -0.449368 9.374772 15.437103 11 6 0 4.706593 6.229372 1.236531 12 6 0 5.477588 7.936974 2.169239 13 6 0 4.934304 7.259653 4.554738 14 6 0 3.530824 6.986906 5.059492 15 6 0 2.381039 8.044353 4.920953 16 6 0 1.044949 7.519989 4.567169 17 6 0 0.091346 8.347372 4.105521 18 6 0 0.283916 9.777836 4.192991 19 6 0 1.559345 10.217586 4.182321 20 6 0 2.589789 9.395658 4.384938 21 6 0 3.040286 7.614709 6.291616 22 6 0 2.291245 6.927544 7.363599 23 6 0 1.091195 5.481708 8.896187 24 6 0 1.333754 6.743508 9.357613 25 6 0 0.942744 7.293563 10.668697 26 6 0 0.245995 6.522727 11.606138 27 6 0 -0.114170 7.052548 12.832150 28 6 0 0.220527 8.374471 13.142551 29 6 0 0.916265 9.154817 12.215227 30 6 0 1.271299 8.614223 10.991330 31 6 0 -0.150217 8.927971 14.412038 32 1 0 4.411148 5.520665 0.476186 33 1 0 5.924893 8.892577 2.399247 34 1 0 0.837911 6.466513 4.696111 35 1 0 -0.579240 10.398147 4.428318 36 1 0 3.647489 8.419850 6.691302 37 1 0 0.581983 4.666744 9.388054 38 1 0 -0.021295 5.496619 11.382639 39 1 0 -0.653719 6.447295 13.551172 40 1 0 1.175495 10.179279 12.456074 41 1 0 1.810164 9.212308 10.267617 42 1 0 5.279391 8.256015 4.810996 43 1 0 5.595637 6.521773 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596863 7.039983 4.062201 4.797273 4.075819 7 N 5.585469 6.053608 4.041088 2.739922 1.910490 8 N 5.634121 6.203298 2.977525 2.938953 2.485960 9 N 2.562880 5.662592 5.324173 4.204220 5.168006 10 N 9.352100 11.780133 12.252525 11.749576 12.726808 11 C 6.837410 6.567956 4.513246 4.002399 3.132936 12 C 6.900928 6.793334 3.015169 4.232010 3.728548 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958761 16 C 3.617994 2.337407 3.603053 2.806887 3.189798 17 C 4.739977 1.344683 3.989208 4.125056 4.395923 18 C 5.670209 2.401868 3.558765 5.043544 5.340713 19 C 5.856435 3.583570 2.339762 4.857475 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046265 4.662185 2.909037 3.875535 23 C 1.714952 6.074924 7.057901 4.514582 5.441576 24 C 2.543167 6.206875 6.648839 4.946413 5.920720 25 C 3.989188 7.223339 7.694776 6.401065 7.377734 26 C 4.705632 8.067633 9.028228 7.372823 8.335995 27 C 6.079492 9.153543 10.067864 8.703479 9.673114 28 C 6.767466 9.479548 9.956481 9.170769 10.148325 29 C 6.299385 8.779594 8.771137 8.418773 9.386803 30 C 4.984025 7.641851 7.562200 7.035099 8.002603 31 C 8.196991 10.736017 11.210940 10.596834 11.574255 32 H 7.352592 6.859497 5.487617 4.584222 3.633384 33 H 7.406392 7.252381 2.738019 4.923512 4.573564 34 H 3.017621 2.587213 4.482714 2.439741 2.839419 35 H 6.320950 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095196 5.282463 6.154373 38 H 4.431440 8.050326 9.367175 7.234406 8.165439 39 H 6.775356 9.894457 11.080568 9.497884 10.455000 40 H 7.123134 9.273473 8.911465 9.030936 9.981062 41 H 4.918592 7.251366 6.640942 6.581443 7.521564 42 H 5.267239 6.497880 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237288 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324103 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964116 3.795436 3.314840 3.603985 10.971354 16 C 5.586572 4.289017 4.231399 4.024104 11.127833 17 C 6.166741 5.234503 5.155164 4.838884 11.390903 18 C 6.429929 5.897549 5.521065 5.127256 11.275204 19 C 5.686899 5.398751 4.754086 5.073491 11.463655 20 C 4.801851 4.315372 3.553542 4.521866 11.462429 21 C 5.792668 4.353045 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045027 9.752161 3.743095 4.826384 27 C 13.052004 11.345063 10.983968 4.878479 3.505833 28 C 13.232555 11.694451 11.182899 5.072188 2.591202 29 C 12.202179 10.805755 10.184568 4.219985 3.506254 30 C 10.875089 9.433783 8.845841 2.835835 4.827424 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345491 14.520654 34 H 5.902489 4.280714 4.497705 4.100750 11.201962 35 H 7.461628 6.978964 6.604419 5.587444 11.057012 36 H 6.046036 4.896157 4.044031 2.566962 9.704903 37 H 10.040500 8.017500 8.055491 3.346295 7.734353 38 H 11.857100 9.960836 9.809827 4.102908 5.626899 39 H 13.959925 12.182702 11.890826 5.843226 3.488354 40 H 12.521304 11.278901 10.552418 4.848579 3.489119 41 H 10.100296 8.806525 8.111306 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123715 43 H 4.151341 2.778082 2.083249 5.079797 12.381215 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143921 2.696114 1.568245 0.000000 16 C 5.115319 5.056900 3.898079 2.589621 1.478262 17 C 5.832456 5.738398 4.983891 3.819809 2.449376 18 C 6.394711 5.870143 5.300775 4.368356 2.816526 19 C 5.872709 4.960476 4.503156 3.885030 2.437971 20 C 4.941527 3.921283 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502967 8.397655 6.064550 4.789326 4.902380 24 C 8.808652 8.382627 6.024780 4.833239 4.740564 25 C 10.211015 9.655028 7.301657 6.185093 5.972347 26 C 11.292110 10.882313 8.499738 7.339219 7.180909 27 C 12.584743 12.072599 9.697708 8.585133 8.354446 28 C 12.902696 12.175454 9.859668 8.844165 8.507141 29 C 11.977337 11.100031 8.855472 7.920878 7.522308 30 C 10.613429 9.796980 7.528757 6.552886 6.197237 31 C 14.299127 13.510751 11.216149 10.236596 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195348 5.483971 4.174865 2.766702 2.218417 35 H 7.450250 6.917078 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217547 11.003626 8.618961 7.404100 7.349526 39 H 13.432455 13.013857 10.621759 9.482100 9.286605 40 H 12.407601 11.373430 9.224097 8.393345 7.923969 41 H 9.942220 8.981103 6.797801 5.919261 5.502439 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179777 4.712355 4.634716 3.879837 23 C 4.785094 5.671174 6.420940 6.698376 6.157610 24 C 4.861551 5.630313 6.081334 6.237288 5.773995 25 C 6.106583 6.701542 6.967097 7.141651 6.827678 26 C 7.154016 7.720913 8.096415 8.395829 8.117440 27 C 8.358945 8.824560 9.067565 9.361499 9.173710 28 C 8.657193 9.037993 9.059143 9.245282 9.129732 29 C 7.821893 8.191446 8.071202 8.128383 8.010750 30 C 6.520616 6.991270 6.967520 7.001168 6.781849 31 C 10.016600 10.325683 10.263511 10.451451 10.405244 32 H 5.662573 6.310550 6.998013 6.627917 5.797522 33 H 5.513415 6.102367 5.985134 4.898266 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621056 6.457004 7.293887 7.672466 7.171128 38 H 7.188987 7.816388 8.373352 8.753887 8.425443 39 H 9.205892 9.663630 9.977335 10.338671 10.160366 40 H 8.326085 8.617598 8.320734 8.282741 8.231496 41 H 5.995382 6.455531 6.288906 6.172871 5.936948 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010433 6.458293 8.786859 8.609060 9.785829 34 H 2.952024 3.072494 4.321416 4.695975 6.030487 35 H 4.931569 5.375932 6.850079 6.427587 7.134227 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207049 7.351564 43 H 3.058294 4.074052 6.035941 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643398 12.776007 11.401623 33 H 11.073975 12.194321 12.174843 11.023094 9.775342 34 H 6.935560 8.212492 8.681233 7.985626 6.665603 35 H 8.198841 9.057247 8.981801 8.026105 7.048404 36 H 6.270953 7.330048 7.305117 6.205925 4.916737 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632111 9.740522 9.747870 8.641028 7.374934 43 H 8.488644 9.694631 9.918447 8.981513 7.667497 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071465 5.609850 6.085948 0.000000 35 H 10.100502 8.019548 6.977651 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961065 5.186520 37 H 6.628317 9.737200 9.759496 5.031798 7.667881 38 H 4.579089 11.772759 11.295619 6.810917 8.526363 39 H 2.673641 14.052287 13.176607 8.979835 9.941893 40 H 2.673776 13.254805 11.196077 8.609043 8.220211 41 H 4.593491 10.782647 8.885070 6.286998 6.419726 42 H 11.050438 5.198708 2.576512 4.789809 6.249698 43 H 11.273963 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634297 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098022 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882457 10.717460 8.887527 43 H 3.194804 6.906398 8.552377 10.579232 9.395705 41 42 43 41 H 0.000000 42 H 6.536418 0.000000 43 H 7.011064 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405451535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1998 1914. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001045 0.000000002 -0.000000540 2 9 0.000000682 0.000001918 -0.000000477 3 9 0.000001271 -0.000000122 0.000000732 4 8 -0.000000450 -0.000000021 -0.000000210 5 1 -0.000000381 0.000000086 -0.000000218 6 7 0.000000882 -0.000000076 0.000000418 7 7 0.000000165 -0.000000038 0.000000093 8 7 0.000000393 -0.000000437 0.000000313 9 7 -0.000000305 -0.000000271 0.000000120 10 7 -0.000000608 -0.000000646 -0.000000162 11 6 0.000000355 0.000000006 0.000000196 12 6 0.000000850 -0.000000395 0.000000701 13 6 0.000000262 -0.000000651 0.000000323 14 6 0.000000122 -0.000000197 0.000000079 15 6 0.000000547 0.000000369 0.000000130 16 6 0.000000329 0.000000864 -0.000000173 17 6 0.000000607 0.000001368 -0.000000220 18 6 0.000001405 0.000001306 0.000000074 19 6 0.000001597 0.000000592 0.000000443 20 6 0.000001056 0.000000482 0.000000349 21 6 0.000000143 -0.000000200 0.000000107 22 6 -0.000000378 -0.000000139 -0.000000030 23 6 -0.000001168 0.000000116 -0.000000554 24 6 -0.000000684 -0.000000105 -0.000000371 25 6 -0.000000731 -0.000000244 -0.000000260 26 6 -0.000001178 -0.000000097 -0.000000594 27 6 -0.000001228 -0.000000382 -0.000000528 28 6 -0.000000652 -0.000000465 -0.000000246 29 6 -0.000000106 -0.000000455 -0.000000005 30 6 -0.000000231 -0.000000504 0.000000026 31 6 -0.000000781 -0.000000373 0.000000202 32 1 0.000000218 0.000000330 -0.000000052 33 1 0.000001234 -0.000000623 0.000000843 34 1 -0.000000099 0.000000897 -0.000000421 35 1 0.000001476 0.000001589 0.000000092 36 1 0.000000373 -0.000000533 0.000000409 37 1 -0.000001553 0.000000169 -0.000000837 38 1 -0.000001582 0.000000036 -0.000000752 39 1 -0.000001555 -0.000000141 -0.000000651 40 1 0.000000166 -0.000000662 0.000000378 41 1 0.000000117 -0.000000517 0.000000284 42 1 0.000000600 -0.000000839 0.000000636 43 1 -0.000000134 -0.000000999 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000059 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 71 DE= 6.32D-11 DEPred=-6.43D-12 R=-9.82D+00 Trust test=-9.82D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00178 0.00330 0.00381 0.00977 Eigenvalues --- 0.01215 0.01538 0.01544 0.01566 0.01823 Eigenvalues --- 0.01856 0.01938 0.01969 0.02049 0.02111 Eigenvalues --- 0.02125 0.02167 0.02172 0.02184 0.02216 Eigenvalues --- 0.02227 0.02234 0.02247 0.02248 0.02403 Eigenvalues --- 0.02453 0.02526 0.02584 0.02606 0.02642 Eigenvalues --- 0.02865 0.03664 0.04290 0.05341 0.05576 Eigenvalues --- 0.05757 0.05870 0.06592 0.06673 0.07548 Eigenvalues --- 0.08051 0.08514 0.09159 0.10040 0.12517 Eigenvalues --- 0.13105 0.14510 0.15852 0.15921 0.15970 Eigenvalues --- 0.15994 0.16002 0.16010 0.16024 0.16098 Eigenvalues --- 0.16677 0.17656 0.19789 0.20887 0.21283 Eigenvalues --- 0.22040 0.22510 0.22870 0.22960 0.23982 Eigenvalues --- 0.24226 0.24307 0.24407 0.24602 0.24991 Eigenvalues --- 0.25139 0.25849 0.26101 0.27145 0.28106 Eigenvalues --- 0.29352 0.30006 0.30801 0.31917 0.32359 Eigenvalues --- 0.33342 0.34157 0.34433 0.35017 0.35071 Eigenvalues --- 0.35247 0.35350 0.35409 0.35455 0.35476 Eigenvalues --- 0.35559 0.35610 0.35668 0.35837 0.35925 Eigenvalues --- 0.36005 0.36241 0.36892 0.40616 0.42272 Eigenvalues --- 0.42760 0.43799 0.44437 0.46047 0.46458 Eigenvalues --- 0.46947 0.47891 0.48364 0.49368 0.50262 Eigenvalues --- 0.51100 0.51714 0.52299 0.52961 0.53578 Eigenvalues --- 0.54474 0.56410 0.57119 0.59170 0.61183 Eigenvalues --- 0.65032 0.67565 1.35821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.52812704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44809 0.55191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 -0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 -0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 -0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 -0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 -0.00000 0.00000 0.00000 2.10884 A74 2.07648 -0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 0.00000 2.09786 A76 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 A77 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0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000010 0.000004 NO Predicted change in Energy=-1.039128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734429 5.275625 7.319851 2 9 0 -1.123714 7.877757 3.771935 3 9 0 3.834751 9.718647 3.963112 4 8 0 3.139284 5.677175 4.877661 5 1 0 3.376059 5.429666 3.957825 6 7 0 5.317182 7.407692 0.969224 7 7 0 4.494016 6.002641 2.518435 8 7 0 4.996592 7.113333 3.109810 9 7 0 2.017298 7.547419 8.471933 10 7 0 -0.449348 9.374764 15.437115 11 6 0 4.706604 6.229367 1.236537 12 6 0 5.477588 7.936976 2.169243 13 6 0 4.934303 7.259658 4.554743 14 6 0 3.530822 6.986909 5.059493 15 6 0 2.381035 8.044353 4.920949 16 6 0 1.044947 7.519986 4.567161 17 6 0 0.091344 8.347368 4.105508 18 6 0 0.283911 9.777832 4.192977 19 6 0 1.559339 10.217584 4.182310 20 6 0 2.589784 9.395658 4.384932 21 6 0 3.040279 7.614713 6.291615 22 6 0 2.291236 6.927548 7.363597 23 6 0 1.091183 5.481713 8.896184 24 6 0 1.333748 6.743511 9.357611 25 6 0 0.942743 7.293565 10.668698 26 6 0 0.245990 6.522729 11.606137 27 6 0 -0.114170 7.052547 12.832152 28 6 0 0.220536 8.374468 13.142557 29 6 0 0.916277 9.154813 12.215235 30 6 0 1.271306 8.614221 10.991335 31 6 0 -0.150202 8.927965 14.412047 32 1 0 4.411165 5.520656 0.476194 33 1 0 5.924887 8.892581 2.399249 34 1 0 0.837910 6.466511 4.696103 35 1 0 -0.579247 10.398141 4.428300 36 1 0 3.647479 8.419856 6.691301 37 1 0 0.581970 4.666750 9.388049 38 1 0 -0.021307 5.496624 11.382635 39 1 0 -0.653722 6.447296 13.551173 40 1 0 1.175515 10.179272 12.456085 41 1 0 1.810174 9.212305 10.267624 42 1 0 5.279387 8.256021 4.810999 43 1 0 5.595635 6.521780 5.015365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246693 0.000000 3 F 5.951428 5.292617 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125979 4.313443 0.981540 0.000000 6 N 7.596861 7.039978 4.062202 4.797271 4.075817 7 N 5.585470 6.053611 4.041092 2.739922 1.910490 8 N 5.634121 6.203298 2.977526 2.938952 2.485959 9 N 2.562880 5.662602 5.324175 4.204219 5.168006 10 N 9.352100 11.780162 12.252530 11.749575 12.726807 11 C 6.837409 6.567956 4.513249 4.002398 3.132935 12 C 6.900927 6.793329 3.015167 4.232008 3.728546 13 C 4.671338 6.139577 2.757838 2.414668 2.476551 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720038 3.692053 2.415368 2.486031 2.958762 16 C 3.617989 2.337407 3.603053 2.806887 3.189799 17 C 4.739972 1.344683 3.989208 4.125056 4.395924 18 C 5.670204 2.401868 3.558765 5.043544 5.340714 19 C 5.856430 3.583570 2.339762 4.857474 5.125917 20 C 5.130307 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046268 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514582 5.441576 24 C 2.543167 6.206884 6.648840 4.946412 5.920719 25 C 3.989188 7.223355 7.694779 6.401064 7.377734 26 C 4.705632 8.067646 9.028230 7.372823 8.335994 27 C 6.079492 9.153561 10.067866 8.703479 9.673113 28 C 6.767466 9.479572 9.956484 9.170768 10.148324 29 C 6.299385 8.779621 8.771142 8.418772 9.386803 30 C 4.984024 7.641874 7.562204 7.035098 8.002602 31 C 8.196991 10.736044 11.210944 10.596833 11.574255 32 H 7.352591 6.859498 5.487620 4.584221 3.633384 33 H 7.406391 7.252373 2.738014 4.923510 4.573562 34 H 3.017616 2.587214 4.482714 2.439741 2.839419 35 H 6.320944 2.660751 4.490154 6.026352 6.368009 36 H 3.733767 5.619684 3.027366 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154373 38 H 4.431440 8.050332 9.367176 7.234406 8.165438 39 H 6.775355 9.894473 11.080570 9.497883 10.455000 40 H 7.123134 9.273505 8.911471 9.030935 9.981061 41 H 4.918592 7.251392 6.640946 6.581442 7.521563 42 H 5.267241 6.497880 2.223772 3.351856 3.512670 43 H 4.666098 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149552 0.000000 10 N 15.698475 14.237287 13.665093 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602473 13 C 3.608941 2.433206 1.453658 4.892454 12.324098 14 C 4.483129 2.890243 2.442484 3.774874 11.368317 15 C 4.964115 3.795438 3.314840 3.603989 10.971362 16 C 5.586569 4.289020 4.231399 4.024111 11.127848 17 C 6.166738 5.234507 5.155164 4.838893 11.390926 18 C 6.429927 5.897554 5.521066 5.127265 11.275228 19 C 5.686897 5.398755 4.754087 5.073497 11.463672 20 C 4.801851 4.315376 3.553543 4.521870 11.462439 21 C 5.792667 4.353047 3.768611 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579217 2.458635 5.385824 26 C 11.817110 10.045027 9.752159 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878479 3.505833 28 C 13.232555 11.694450 11.182897 5.072188 2.591202 29 C 12.202179 10.805755 10.184565 4.219985 3.506254 30 C 10.875088 9.433782 8.845839 2.835835 4.827425 31 C 14.591539 13.099019 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345489 14.520651 34 H 5.902485 4.280715 4.497704 4.100757 11.201977 35 H 7.461626 6.978968 6.604420 5.587453 11.057041 36 H 6.046036 4.896158 4.044031 2.566960 9.704900 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857098 9.960835 9.809826 4.102908 5.626899 39 H 13.959924 12.182702 11.890824 5.843226 3.488354 40 H 12.521304 11.278900 10.552416 4.848579 3.489119 41 H 10.100296 8.806525 8.111304 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123709 43 H 4.151342 2.778081 2.083249 5.079793 12.381203 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719888 4.143918 2.696114 1.568245 0.000000 16 C 5.115319 5.056896 3.898079 2.589621 1.478262 17 C 5.832457 5.738394 4.983891 3.819809 2.449376 18 C 6.394713 5.870139 5.300776 4.368356 2.816526 19 C 5.872711 4.960473 4.503156 3.885030 2.437971 20 C 4.941530 3.921281 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617058 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024778 4.833239 4.740567 25 C 10.211015 9.655026 7.301654 6.185092 5.972351 26 C 11.292110 10.882311 8.499736 7.339219 7.180912 27 C 12.584743 12.072597 9.697705 8.585132 8.354451 28 C 12.902696 12.175452 9.859663 8.844164 8.507148 29 C 11.977338 11.100029 8.855466 7.920877 7.522316 30 C 10.613430 9.796978 7.528752 6.552885 6.197244 31 C 14.299128 13.510749 11.216144 10.236596 9.862498 32 H 1.080591 3.137240 4.464567 4.891986 5.499666 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195347 5.483967 4.174865 2.766702 2.218418 35 H 7.450252 6.917075 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003625 8.618960 7.404100 7.349527 39 H 13.432454 13.013855 10.621756 9.482099 9.286608 40 H 12.407603 11.373427 9.224091 8.393344 7.923978 41 H 9.942221 8.981101 6.797796 5.919260 5.502447 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647669 22 C 3.118377 4.179779 4.712357 4.634716 3.879838 23 C 4.785095 5.671175 6.420941 6.698376 6.157610 24 C 4.861557 5.630320 6.081341 6.237292 5.773998 25 C 6.106592 6.701555 6.967109 7.141660 6.827683 26 C 7.154023 7.720923 8.096424 8.395835 8.117444 27 C 8.358955 8.824574 9.067579 9.361509 9.173715 28 C 8.657206 9.038013 9.059163 9.245296 9.129741 29 C 7.821908 8.191468 8.071225 8.128400 8.010760 30 C 6.520629 6.991290 6.967541 7.001182 6.781858 31 C 10.016615 10.325705 10.263534 10.451467 10.405253 32 H 5.662575 6.310552 6.998017 6.627921 5.797525 33 H 5.513409 6.102360 5.985127 4.898260 3.913941 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293886 7.672465 7.171127 38 H 7.188990 7.816393 8.373356 8.753889 8.425444 39 H 9.205901 9.663642 9.977347 10.338679 10.160371 40 H 8.326102 8.617623 8.320762 8.282761 8.231508 41 H 5.995398 6.455552 6.288930 6.172888 5.936958 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342326 9.050968 9.478684 10.911475 33 H 5.010431 6.458291 8.786858 8.609057 9.785826 34 H 2.952025 3.072497 4.321417 4.695982 6.030497 35 H 4.931569 5.375933 6.850079 6.427595 7.134242 36 H 1.084756 2.125643 4.475358 3.908029 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207048 7.351561 43 H 3.058294 4.074051 6.035941 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643400 12.776009 11.401625 33 H 11.073972 12.194318 12.174840 11.023090 9.775338 34 H 6.935568 8.212502 8.681246 7.985641 6.665616 35 H 8.198852 9.057263 8.981825 8.026133 7.048428 36 H 6.270951 7.330046 7.305115 6.205922 4.916733 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632109 9.740519 9.747865 8.641022 7.374929 43 H 8.488639 9.694624 9.918437 8.981502 7.667487 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071479 5.609850 6.085942 0.000000 35 H 10.100529 8.019552 6.977644 4.187812 0.000000 36 H 8.619192 6.900444 4.881779 3.961066 5.186520 37 H 6.628317 9.737199 9.759494 5.031799 7.667880 38 H 4.579089 11.772758 11.295617 6.810921 8.526367 39 H 2.673642 14.052288 13.176605 8.979844 9.941907 40 H 2.673776 13.254808 11.196073 8.609059 8.220244 41 H 4.593491 10.782649 8.885067 6.287012 6.419754 42 H 11.050433 5.198708 2.576512 4.789809 6.249698 43 H 11.273952 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634296 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514514 6.336643 4.950947 4.298020 0.000000 41 H 4.098018 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882457 10.717458 8.887520 43 H 3.194803 6.906398 8.552375 10.579226 9.395692 41 42 43 41 H 0.000000 42 H 6.536412 0.000000 43 H 7.011053 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402718994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000007 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2540 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1998 1914. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000963 0.000000176 -0.000000492 2 9 0.000000576 0.000001897 -0.000000479 3 9 0.000001314 -0.000000085 0.000000684 4 8 -0.000000428 0.000000008 -0.000000202 5 1 -0.000000386 0.000000088 -0.000000217 6 7 0.000000868 -0.000000137 0.000000500 7 7 0.000000043 -0.000000125 0.000000053 8 7 0.000000426 -0.000000374 0.000000368 9 7 -0.000000220 -0.000000252 -0.000000164 10 7 -0.000000658 -0.000000621 -0.000000134 11 6 0.000000381 0.000000114 0.000000122 12 6 0.000000936 -0.000000421 0.000000565 13 6 0.000000238 -0.000000658 0.000000428 14 6 0.000000029 -0.000000189 0.000000120 15 6 0.000000445 0.000000304 0.000000082 16 6 0.000000359 0.000000922 -0.000000199 17 6 0.000000865 0.000001396 -0.000000157 18 6 0.000001251 0.000001164 0.000000149 19 6 0.000001471 0.000000896 0.000000376 20 6 0.000001167 0.000000206 0.000000440 21 6 0.000000074 -0.000000271 0.000000203 22 6 -0.000000285 -0.000000125 -0.000000158 23 6 -0.000001152 -0.000000014 -0.000000590 24 6 -0.000000769 -0.000000153 -0.000000246 25 6 -0.000000721 -0.000000219 -0.000000231 26 6 -0.000001189 -0.000000142 -0.000000468 27 6 -0.000001142 -0.000000130 -0.000000441 28 6 -0.000000702 -0.000000434 -0.000000160 29 6 -0.000000281 -0.000000566 0.000000177 30 6 -0.000000256 -0.000000407 0.000000076 31 6 -0.000000640 -0.000000530 -0.000000162 32 1 0.000000208 0.000000350 -0.000000029 33 1 0.000001242 -0.000000637 0.000000855 34 1 -0.000000089 0.000000990 -0.000000428 35 1 0.000001531 0.000001579 0.000000090 36 1 0.000000360 -0.000000557 0.000000384 37 1 -0.000001580 0.000000137 -0.000000804 38 1 -0.000001556 -0.000000005 -0.000000759 39 1 -0.000001518 -0.000000151 -0.000000687 40 1 0.000000137 -0.000000681 0.000000328 41 1 0.000000116 -0.000000494 0.000000243 42 1 0.000000606 -0.000000836 0.000000625 43 1 -0.000000108 -0.000001011 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 72 DE= -4.68D-11 DEPred=-1.04D-11 R= 4.51D+00 Trust test= 4.51D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00029 0.00203 0.00251 0.00350 0.00953 Eigenvalues --- 0.01232 0.01505 0.01546 0.01568 0.01822 Eigenvalues --- 0.01856 0.01937 0.01973 0.02049 0.02110 Eigenvalues --- 0.02125 0.02169 0.02174 0.02185 0.02217 Eigenvalues --- 0.02225 0.02234 0.02245 0.02250 0.02397 Eigenvalues --- 0.02452 0.02526 0.02579 0.02609 0.02635 Eigenvalues --- 0.02865 0.03677 0.04473 0.05338 0.05594 Eigenvalues --- 0.05762 0.05883 0.06629 0.06686 0.07540 Eigenvalues --- 0.07987 0.08578 0.09143 0.10205 0.12608 Eigenvalues --- 0.12981 0.14564 0.15834 0.15910 0.15951 Eigenvalues --- 0.15997 0.16003 0.16008 0.16019 0.16105 Eigenvalues --- 0.16685 0.17719 0.19775 0.20838 0.21311 Eigenvalues --- 0.22036 0.22403 0.22875 0.22947 0.23976 Eigenvalues --- 0.24261 0.24317 0.24388 0.24528 0.24992 Eigenvalues --- 0.25152 0.25875 0.26093 0.27073 0.28143 Eigenvalues --- 0.29365 0.30015 0.30634 0.32004 0.32373 Eigenvalues --- 0.33333 0.34149 0.34443 0.35018 0.35063 Eigenvalues --- 0.35263 0.35352 0.35406 0.35463 0.35475 Eigenvalues --- 0.35526 0.35612 0.35645 0.35836 0.35915 Eigenvalues --- 0.36000 0.36245 0.36887 0.40568 0.42259 Eigenvalues --- 0.42762 0.43787 0.44233 0.46053 0.46512 Eigenvalues --- 0.46950 0.48014 0.48377 0.49379 0.50211 Eigenvalues --- 0.51177 0.51506 0.52321 0.52831 0.53531 Eigenvalues --- 0.54336 0.56400 0.57067 0.59152 0.61148 Eigenvalues --- 0.65037 0.67641 1.34633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.45720692D-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: 0.92401 0.07599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 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0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 -0.00000 -0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 -0.00000 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3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 -0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 -0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14014 -0.00000 -0.00000 -0.00000 -0.00000 3.14014 D5 -0.81327 -0.00000 -0.00000 -0.00000 -0.00000 -0.81327 D6 1.73323 0.00000 -0.00000 -0.00000 -0.00000 1.73323 D7 2.95420 -0.00000 -0.00000 -0.00000 -0.00000 2.95420 D8 -0.00819 -0.00000 0.00000 0.00000 0.00000 -0.00819 D9 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D10 0.00767 -0.00000 -0.00000 -0.00000 -0.00000 0.00767 D11 -3.13197 0.00000 0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D13 3.12646 -0.00000 0.00000 0.00000 0.00000 3.12646 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D17 3.13469 0.00000 -0.00000 -0.00000 -0.00000 3.13469 D18 -3.12949 0.00000 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2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00001 0.00001 -0.09038 D76 3.02405 0.00000 0.00000 0.00001 0.00001 3.02405 D77 1.24877 0.00000 0.00000 0.00001 0.00001 1.24878 D78 -1.91998 0.00000 0.00000 0.00001 0.00001 -1.91997 D79 -2.68708 0.00000 0.00000 0.00001 0.00001 -2.68707 D80 0.42735 0.00000 0.00000 0.00001 0.00001 0.42736 D81 0.00529 -0.00000 -0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13986 0.00000 0.00000 0.00000 0.00000 3.13987 D84 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D86 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D87 -0.00209 0.00000 0.00000 -0.00000 -0.00000 -0.00209 D88 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.629959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734444 5.275619 7.319857 2 9 0 -1.123713 7.877761 3.771949 3 9 0 3.834755 9.718646 3.963117 4 8 0 3.139284 5.677173 4.877659 5 1 0 3.376055 5.429665 3.957822 6 7 0 5.317174 7.407696 0.969218 7 7 0 4.494005 6.002645 2.518428 8 7 0 4.996589 7.113333 3.109805 9 7 0 2.017304 7.547416 8.471934 10 7 0 -0.449368 9.374772 15.437104 11 6 0 4.706592 6.229373 1.236531 12 6 0 5.477586 7.936976 2.169239 13 6 0 4.934305 7.259654 4.554738 14 6 0 3.530825 6.986906 5.059493 15 6 0 2.381039 8.044353 4.920954 16 6 0 1.044949 7.519988 4.567169 17 6 0 0.091347 8.347370 4.105519 18 6 0 0.283916 9.777834 4.192987 19 6 0 1.559344 10.217586 4.182318 20 6 0 2.589789 9.395657 4.384938 21 6 0 3.040286 7.614709 6.291617 22 6 0 2.291245 6.927544 7.363599 23 6 0 1.091196 5.481708 8.896188 24 6 0 1.333754 6.743508 9.357613 25 6 0 0.942744 7.293564 10.668697 26 6 0 0.245992 6.522728 11.606137 27 6 0 -0.114174 7.052549 12.832149 28 6 0 0.220527 8.374471 13.142551 29 6 0 0.916269 9.154816 12.215229 30 6 0 1.271303 8.614222 10.991332 31 6 0 -0.150217 8.927971 14.412038 32 1 0 4.411147 5.520666 0.476186 33 1 0 5.924890 8.892578 2.399247 34 1 0 0.837911 6.466512 4.696113 35 1 0 -0.579241 10.398144 4.428311 36 1 0 3.647488 8.419850 6.691302 37 1 0 0.581985 4.666744 9.388054 38 1 0 -0.021301 5.496622 11.382637 39 1 0 -0.653726 6.447297 13.551170 40 1 0 1.175502 10.179277 12.456077 41 1 0 1.810170 9.212305 10.267621 42 1 0 5.279392 8.256016 4.810996 43 1 0 5.595637 6.521773 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596862 7.039978 4.062202 4.797272 4.075819 7 N 5.585469 6.053605 4.041089 2.739922 1.910490 8 N 5.634121 6.203296 2.977525 2.938953 2.485960 9 N 2.562880 5.662594 5.324171 4.204220 5.168005 10 N 9.352100 11.780136 12.252523 11.749576 12.726808 11 C 6.837409 6.567951 4.513247 4.002398 3.132936 12 C 6.900927 6.793330 3.015168 4.232009 3.728547 13 C 4.671336 6.139576 2.757837 2.414668 2.476551 14 C 3.356297 4.910816 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806886 3.189797 17 C 4.739978 1.344683 3.989208 4.125055 4.395921 18 C 5.670211 2.401868 3.558765 5.043544 5.340711 19 C 5.856436 3.583571 2.339762 4.857475 5.125916 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046267 4.662183 2.909037 3.875535 23 C 1.714952 6.074925 7.057900 4.514582 5.441576 24 C 2.543167 6.206877 6.648837 4.946413 5.920720 25 C 3.989188 7.223342 7.694775 6.401065 7.377734 26 C 4.705632 8.067633 9.028226 7.372823 8.335995 27 C 6.079492 9.153544 10.067862 8.703479 9.673113 28 C 6.767466 9.479551 9.956479 9.170769 10.148325 29 C 6.299385 8.779600 8.771136 8.418773 9.386803 30 C 4.984025 7.641856 7.562199 7.035099 8.002603 31 C 8.196991 10.736020 11.210938 10.596834 11.574255 32 H 7.352592 6.859492 5.487618 4.584222 3.633384 33 H 7.406392 7.252377 2.738018 4.923511 4.573564 34 H 3.017620 2.587213 4.482714 2.439741 2.839419 35 H 6.320952 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619684 3.027364 3.327139 4.060393 37 H 2.444654 6.690342 8.095194 5.282463 6.154373 38 H 4.431440 8.050323 9.367173 7.234406 8.165439 39 H 6.775356 9.894456 11.080566 9.497884 10.455000 40 H 7.123134 9.273481 8.911464 9.030936 9.981062 41 H 4.918592 7.251374 6.640941 6.581443 7.521564 42 H 5.267239 6.497880 2.223771 3.351856 3.512670 43 H 4.666094 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324104 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964115 3.795435 3.314839 3.603985 10.971355 16 C 5.586570 4.289016 4.231398 4.024104 11.127834 17 C 6.166736 5.234501 5.155162 4.838886 11.390906 18 C 6.429924 5.897547 5.521063 5.127259 11.275209 19 C 5.686895 5.398749 4.754084 5.073494 11.463658 20 C 4.801849 4.315372 3.553541 4.521866 11.462429 21 C 5.792667 4.353045 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045027 9.752161 3.743095 4.826384 27 C 13.052003 11.345063 10.983968 4.878480 3.505833 28 C 13.232555 11.694451 11.182899 5.072188 2.591202 29 C 12.202178 10.805755 10.184568 4.219985 3.506254 30 C 10.875088 9.433783 8.845841 2.835835 4.827424 31 C 14.591539 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902488 4.280713 4.497704 4.100749 11.201962 35 H 7.461623 6.978961 6.604417 5.587449 11.057019 36 H 6.046036 4.896157 4.044030 2.566962 9.704903 37 H 10.040500 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960836 9.809828 4.102908 5.626899 39 H 13.959925 12.182703 11.890826 5.843226 3.488354 40 H 12.521303 11.278901 10.552418 4.848579 3.489119 41 H 10.100296 8.806525 8.111305 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123715 43 H 4.151341 2.778082 2.083249 5.079797 12.381216 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143920 2.696114 1.568246 0.000000 16 C 5.115317 5.056898 3.898078 2.589621 1.478262 17 C 5.832452 5.738395 4.983891 3.819809 2.449376 18 C 6.394707 5.870139 5.300775 4.368356 2.816526 19 C 5.872705 4.960472 4.503156 3.885030 2.437972 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502967 8.397655 6.064550 4.789326 4.902380 24 C 8.808652 8.382627 6.024780 4.833239 4.740564 25 C 10.211014 9.655028 7.301657 6.185093 5.972347 26 C 11.292110 10.882312 8.499739 7.339219 7.180908 27 C 12.584743 12.072599 9.697708 8.585133 8.354446 28 C 12.902696 12.175453 9.859668 8.844165 8.507142 29 C 11.977337 11.100031 8.855472 7.920878 7.522309 30 C 10.613429 9.796980 7.528757 6.552886 6.197238 31 C 14.299127 13.510750 11.216149 10.236597 9.862491 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195347 5.483971 4.174865 2.766702 2.218417 35 H 7.450245 6.917074 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003626 8.618962 7.404100 7.349525 39 H 13.432454 13.013857 10.621760 9.482100 9.286604 40 H 12.407601 11.373429 9.224097 8.393345 7.923971 41 H 9.942220 8.981102 6.797801 5.919261 5.502441 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662963 2.647669 22 C 3.118375 4.179778 4.712357 4.634718 3.879838 23 C 4.785094 5.671175 6.420942 6.698378 6.157610 24 C 4.861551 5.630315 6.081337 6.237290 5.773995 25 C 6.106583 6.701544 6.967100 7.141654 6.827678 26 C 7.154015 7.720913 8.096416 8.395830 8.117440 27 C 8.358944 8.824560 9.067567 9.361501 9.173710 28 C 8.657193 9.037996 9.059148 9.245285 9.129733 29 C 7.821895 8.191451 8.071208 8.128388 8.010752 30 C 6.520618 6.991275 6.967527 7.001173 6.781850 31 C 10.016601 10.325686 10.263516 10.451454 10.405244 32 H 5.662571 6.310546 6.998008 6.627914 5.797520 33 H 5.513413 6.102364 5.985130 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718501 37 H 5.621056 6.457005 7.293889 7.672468 7.171128 38 H 7.188984 7.816386 8.373351 8.753886 8.425441 39 H 9.205891 9.663629 9.977336 10.338672 10.160365 40 H 8.326088 8.617604 8.320742 8.282747 8.231498 41 H 5.995386 6.455537 6.288915 6.172877 5.936951 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050968 9.478683 10.911474 33 H 5.010433 6.458292 8.786859 8.609059 9.785828 34 H 2.952024 3.072493 4.321415 4.695974 6.030487 35 H 4.931572 5.375935 6.850082 6.427592 7.134233 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143563 42 H 2.759910 4.148451 6.475073 6.207050 7.351564 43 H 3.058295 4.074052 6.035941 6.088350 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643398 12.776007 11.401623 33 H 11.073975 12.194320 12.174843 11.023093 9.775341 34 H 6.935558 8.212490 8.681233 7.985627 6.665604 35 H 8.198844 9.057250 8.981808 8.026114 7.048414 36 H 6.270953 7.330049 7.305118 6.205925 4.916736 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632111 9.740522 9.747870 8.641028 7.374934 43 H 8.488645 9.694633 9.918447 8.981513 7.667496 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071464 5.609850 6.085947 0.000000 35 H 10.100509 8.019542 6.977647 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186523 37 H 6.628317 9.737199 9.759495 5.031797 7.667884 38 H 4.579089 11.772758 11.295619 6.810913 8.526363 39 H 2.673641 14.052287 13.176607 8.979832 9.941896 40 H 2.673776 13.254805 11.196076 8.609044 8.220222 41 H 4.593491 10.782647 8.885069 6.287000 6.419738 42 H 11.050438 5.198708 2.576512 4.789809 6.249699 43 H 11.273964 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634297 2.242991 0.000000 39 H 8.333618 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098021 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882458 10.717462 8.887526 43 H 3.194804 6.906398 8.552379 10.579234 9.395704 41 42 43 41 H 0.000000 42 H 6.536417 0.000000 43 H 7.011063 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405684079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000010 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2344. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2344. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1149 254. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001002 0.000000178 -0.000000535 2 9 0.000000622 0.000001911 -0.000000494 3 9 0.000001290 -0.000000099 0.000000680 4 8 -0.000000430 -0.000000017 -0.000000201 5 1 -0.000000386 0.000000081 -0.000000219 6 7 0.000000884 -0.000000136 0.000000550 7 7 0.000000103 -0.000000156 0.000000076 8 7 0.000000411 -0.000000346 0.000000378 9 7 -0.000000158 -0.000000220 -0.000000121 10 7 -0.000000598 -0.000000642 -0.000000117 11 6 0.000000439 0.000000110 0.000000118 12 6 0.000000843 -0.000000398 0.000000504 13 6 0.000000236 -0.000000671 0.000000387 14 6 0.000000052 -0.000000157 0.000000106 15 6 0.000000454 0.000000278 0.000000161 16 6 0.000000301 0.000000945 -0.000000217 17 6 0.000000818 0.000001307 -0.000000164 18 6 0.000001234 0.000001276 0.000000073 19 6 0.000001506 0.000000735 0.000000406 20 6 0.000001215 0.000000329 0.000000454 21 6 0.000000055 -0.000000232 0.000000225 22 6 -0.000000347 -0.000000163 -0.000000136 23 6 -0.000001193 0.000000019 -0.000000623 24 6 -0.000000760 -0.000000180 -0.000000238 25 6 -0.000000728 -0.000000205 -0.000000257 26 6 -0.000001223 -0.000000152 -0.000000490 27 6 -0.000001155 -0.000000190 -0.000000458 28 6 -0.000000668 -0.000000449 -0.000000177 29 6 -0.000000231 -0.000000549 0.000000131 30 6 -0.000000240 -0.000000395 0.000000057 31 6 -0.000000721 -0.000000471 -0.000000058 32 1 0.000000234 0.000000321 -0.000000027 33 1 0.000001222 -0.000000627 0.000000861 34 1 -0.000000084 0.000000957 -0.000000442 35 1 0.000001528 0.000001579 0.000000113 36 1 0.000000360 -0.000000551 0.000000382 37 1 -0.000001571 0.000000151 -0.000000804 38 1 -0.000001562 0.000000008 -0.000000771 39 1 -0.000001519 -0.000000154 -0.000000677 40 1 0.000000161 -0.000000681 0.000000343 41 1 0.000000115 -0.000000506 0.000000242 42 1 0.000000604 -0.000000827 0.000000629 43 1 -0.000000113 -0.000001010 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000652 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 0.000000055 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 73 DE= 2.36D-11 DEPred=-1.63D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00153 0.00325 0.00360 0.00965 Eigenvalues --- 0.01220 0.01528 0.01542 0.01568 0.01825 Eigenvalues --- 0.01857 0.01945 0.01967 0.02051 0.02110 Eigenvalues --- 0.02125 0.02164 0.02171 0.02186 0.02217 Eigenvalues --- 0.02228 0.02234 0.02248 0.02249 0.02399 Eigenvalues --- 0.02449 0.02526 0.02591 0.02612 0.02666 Eigenvalues --- 0.02852 0.03670 0.04411 0.05339 0.05597 Eigenvalues --- 0.05748 0.05857 0.06611 0.06678 0.07548 Eigenvalues --- 0.08024 0.08497 0.09161 0.10094 0.12526 Eigenvalues --- 0.13073 0.14454 0.15843 0.15919 0.15964 Eigenvalues --- 0.15997 0.16003 0.16007 0.16020 0.16106 Eigenvalues --- 0.16693 0.17671 0.19754 0.20869 0.21292 Eigenvalues --- 0.22038 0.22433 0.22873 0.22958 0.23987 Eigenvalues --- 0.24226 0.24319 0.24407 0.24585 0.24993 Eigenvalues --- 0.25146 0.25841 0.26099 0.27154 0.28147 Eigenvalues --- 0.29327 0.30046 0.30746 0.31968 0.32375 Eigenvalues --- 0.33349 0.34171 0.34436 0.35016 0.35068 Eigenvalues --- 0.35244 0.35358 0.35409 0.35454 0.35476 Eigenvalues --- 0.35535 0.35607 0.35656 0.35838 0.35923 Eigenvalues --- 0.36003 0.36246 0.36900 0.40572 0.42280 Eigenvalues --- 0.42758 0.43614 0.44332 0.46051 0.46501 Eigenvalues --- 0.46946 0.47965 0.48338 0.49364 0.50294 Eigenvalues --- 0.51141 0.51657 0.52341 0.52927 0.53585 Eigenvalues --- 0.54414 0.56410 0.57129 0.59155 0.61161 Eigenvalues --- 0.65040 0.67610 1.36668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.71490896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19702 0.80298 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 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 -0.00000 0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 -0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 0.00000 2.09874 A66 2.09417 -0.00000 -0.00000 0.00000 -0.00000 2.09417 A67 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A68 2.09390 -0.00000 0.00000 -0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A70 2.09014 0.00000 -0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 -0.00000 -0.00000 0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 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-0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D92 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.419518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734430 5.275624 7.319852 2 9 0 -1.123713 7.877756 3.771934 3 9 0 3.834752 9.718648 3.963116 4 8 0 3.139284 5.677174 4.877661 5 1 0 3.376058 5.429666 3.957825 6 7 0 5.317181 7.407694 0.969223 7 7 0 4.494014 6.002643 2.518433 8 7 0 4.996591 7.113333 3.109810 9 7 0 2.017299 7.547418 8.471933 10 7 0 -0.449349 9.374765 15.437114 11 6 0 4.706603 6.229369 1.236536 12 6 0 5.477588 7.936977 2.169243 13 6 0 4.934303 7.259657 4.554743 14 6 0 3.530822 6.986908 5.059493 15 6 0 2.381035 8.044353 4.920950 16 6 0 1.044947 7.519986 4.567161 17 6 0 0.091345 8.347367 4.105508 18 6 0 0.283912 9.777831 4.192975 19 6 0 1.559340 10.217584 4.182310 20 6 0 2.589784 9.395658 4.384934 21 6 0 3.040279 7.614712 6.291615 22 6 0 2.291237 6.927547 7.363597 23 6 0 1.091184 5.481713 8.896184 24 6 0 1.333748 6.743510 9.357612 25 6 0 0.942743 7.293564 10.668698 26 6 0 0.245990 6.522729 11.606138 27 6 0 -0.114170 7.052548 12.832152 28 6 0 0.220536 8.374469 13.142557 29 6 0 0.916277 9.154813 12.215235 30 6 0 1.271306 8.614221 10.991335 31 6 0 -0.150202 8.927967 14.412046 32 1 0 4.411163 5.520659 0.476193 33 1 0 5.924888 8.892582 2.399250 34 1 0 0.837910 6.466510 4.696104 35 1 0 -0.579246 10.398141 4.428297 36 1 0 3.647479 8.419855 6.691301 37 1 0 0.581971 4.666749 9.388050 38 1 0 -0.021307 5.496624 11.382636 39 1 0 -0.653722 6.447297 13.551173 40 1 0 1.175515 10.179273 12.456084 41 1 0 1.810174 9.212304 10.267624 42 1 0 5.279388 8.256020 4.810999 43 1 0 5.595635 6.521778 5.015364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246694 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845901 4.923244 4.201616 0.000000 5 H 3.744583 5.125977 4.313444 0.981540 0.000000 6 N 7.596862 7.039976 4.062203 4.797272 4.075818 7 N 5.585470 6.053608 4.041093 2.739923 1.910491 8 N 5.634122 6.203296 2.977527 2.938952 2.485960 9 N 2.562880 5.662603 5.324172 4.204219 5.168005 10 N 9.352100 11.780162 12.252526 11.749575 12.726807 11 C 6.837409 6.567953 4.513250 4.002398 3.132935 12 C 6.900927 6.793327 3.015169 4.232009 3.728547 13 C 4.671338 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720039 3.692052 2.415368 2.486031 2.958762 16 C 3.617990 2.337407 3.603053 2.806886 3.189798 17 C 4.739973 1.344683 3.989208 4.125055 4.395922 18 C 5.670205 2.401868 3.558765 5.043544 5.340712 19 C 5.856432 3.583571 2.339762 4.857475 5.125917 20 C 5.130307 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874097 3.237227 2.400650 3.214616 22 C 1.743788 5.046269 4.662183 2.909037 3.875535 23 C 1.714952 6.074927 7.057899 4.514582 5.441576 24 C 2.543167 6.206886 6.648838 4.946412 5.920720 25 C 3.989188 7.223356 7.694775 6.401064 7.377734 26 C 4.705632 8.067648 9.028227 7.372823 8.335995 27 C 6.079493 9.153562 10.067863 8.703479 9.673113 28 C 6.767466 9.479573 9.956480 9.170769 10.148325 29 C 6.299385 8.779622 8.771138 8.418772 9.386803 30 C 4.984025 7.641875 7.562200 7.035098 8.002602 31 C 8.196991 10.736045 11.210940 10.596833 11.574255 32 H 7.352592 6.859494 5.487622 4.584222 3.633384 33 H 7.406392 7.252372 2.738016 4.923510 4.573563 34 H 3.017616 2.587213 4.482714 2.439740 2.839418 35 H 6.320946 2.660751 4.490154 6.026352 6.368008 36 H 3.733767 5.619684 3.027363 3.327139 4.060394 37 H 2.444654 6.690342 8.095194 5.282463 6.154373 38 H 4.431440 8.050334 9.367173 7.234406 8.165439 39 H 6.775356 9.894474 11.080567 9.497884 10.455000 40 H 7.123134 9.273505 8.911466 9.030935 9.981061 41 H 4.918592 7.251393 6.640942 6.581442 7.521563 42 H 5.267241 6.497880 2.223771 3.351856 3.512670 43 H 4.666098 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630581 6.149551 0.000000 10 N 15.698474 14.237287 13.665093 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602472 13 C 3.608941 2.433207 1.453658 4.892454 12.324098 14 C 4.483129 2.890243 2.442484 3.774873 11.368316 15 C 4.964114 3.795438 3.314840 3.603988 10.971361 16 C 5.586568 4.289019 4.231398 4.024111 11.127847 17 C 6.166735 5.234504 5.155162 4.838894 11.390926 18 C 6.429924 5.897551 5.521064 5.127266 11.275229 19 C 5.686895 5.398753 4.754086 5.073498 11.463672 20 C 4.801850 4.315375 3.553543 4.521869 11.462437 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579217 2.458635 5.385824 26 C 11.817110 10.045027 9.752160 3.743095 4.826384 27 C 13.052003 11.345063 10.983966 4.878480 3.505833 28 C 13.232554 11.694451 11.182897 5.072188 2.591202 29 C 12.202178 10.805755 10.184565 4.219985 3.506254 30 C 10.875088 9.433782 8.845838 2.835835 4.827424 31 C 14.591538 13.099019 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345488 14.520650 34 H 5.902485 4.280715 4.497704 4.100757 11.201976 35 H 7.461623 6.978965 6.604418 5.587456 11.057044 36 H 6.046036 4.896158 4.044031 2.566960 9.704900 37 H 10.040499 8.017501 8.055492 3.346295 7.734353 38 H 11.857099 9.960836 9.809827 4.102908 5.626899 39 H 13.959925 12.182703 11.890825 5.843226 3.488354 40 H 12.521303 11.278900 10.552415 4.848579 3.489119 41 H 10.100295 8.806525 8.111303 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123709 43 H 4.151342 2.778081 2.083249 5.079793 12.381205 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143918 2.696115 1.568246 0.000000 16 C 5.115318 5.056896 3.898078 2.589621 1.478262 17 C 5.832454 5.738393 4.983891 3.819809 2.449376 18 C 6.394710 5.870137 5.300775 4.368356 2.816526 19 C 5.872709 4.960472 4.503156 3.885030 2.437972 20 C 4.941529 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871144 2.617057 2.687349 23 C 8.502967 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024778 4.833239 4.740566 25 C 10.211015 9.655026 7.301654 6.185092 5.972351 26 C 11.292111 10.882311 8.499736 7.339219 7.180912 27 C 12.584744 12.072597 9.697705 8.585132 8.354450 28 C 12.902696 12.175451 9.859663 8.844164 8.507147 29 C 11.977337 11.100028 8.855466 7.920877 7.522315 30 C 10.613429 9.796978 7.528752 6.552885 6.197243 31 C 14.299127 13.510748 11.216144 10.236596 9.862497 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195346 5.483968 4.174865 2.766702 2.218417 35 H 7.450248 6.917073 6.345494 5.378436 3.813960 36 H 5.972808 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001916 5.728461 5.882161 38 H 11.217548 11.003625 8.618960 7.404100 7.349527 39 H 13.432455 13.013855 10.621756 9.482099 9.286608 40 H 12.407602 11.373426 9.224091 8.393344 7.923977 41 H 9.942220 8.981100 6.797796 5.919260 5.502446 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647668 22 C 3.118377 4.179780 4.712358 4.634718 3.879838 23 C 4.785095 5.671176 6.420942 6.698377 6.157610 24 C 4.861557 5.630321 6.081343 6.237293 5.773997 25 C 6.106592 6.701555 6.967110 7.141660 6.827682 26 C 7.154023 7.720924 8.096426 8.395836 8.117443 27 C 8.358955 8.824574 9.067580 9.361509 9.173714 28 C 8.657205 9.038013 9.059164 9.245296 9.129739 29 C 7.821908 8.191468 8.071226 8.128400 8.010758 30 C 6.520629 6.991290 6.967542 7.001183 6.781856 31 C 10.016614 10.325705 10.263534 10.451466 10.405251 32 H 5.662573 6.310549 6.998013 6.627919 5.797524 33 H 5.513409 6.102360 5.985126 4.898259 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726552 2.718500 37 H 5.621056 6.457005 7.293888 7.672467 7.171127 38 H 7.188990 7.816394 8.373357 8.753890 8.425444 39 H 9.205900 9.663642 9.977348 10.338680 10.160370 40 H 8.326101 8.617624 8.320762 8.282761 8.231506 41 H 5.995397 6.455553 6.288931 6.172888 5.936957 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342327 9.050969 9.478684 10.911475 33 H 5.010431 6.458291 8.786858 8.609057 9.785826 34 H 2.952025 3.072496 4.321417 4.695981 6.030496 35 H 4.931571 5.375936 6.850082 6.427598 7.134245 36 H 1.084756 2.125643 4.475359 3.908029 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207048 7.351561 43 H 3.058295 4.074051 6.035941 6.088347 7.362421 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643400 12.776009 11.401625 33 H 11.073972 12.194317 12.174839 11.023089 9.775338 34 H 6.935568 8.212501 8.681245 7.985639 6.665615 35 H 8.198855 9.057266 8.981827 8.026136 7.048431 36 H 6.270952 7.330046 7.305115 6.205922 4.916733 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632109 9.740519 9.747865 8.641022 7.374929 43 H 8.488640 9.694626 9.918438 8.981503 7.667488 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461621 4.166459 0.000000 34 H 10.071478 5.609850 6.085943 0.000000 35 H 10.100532 8.019547 6.977643 4.187812 0.000000 36 H 8.619192 6.900444 4.881779 3.961066 5.186522 37 H 6.628318 9.737200 9.759495 5.031799 7.667883 38 H 4.579089 11.772759 11.295617 6.810921 8.526370 39 H 2.673641 14.052289 13.176604 8.979843 9.941910 40 H 2.673776 13.254807 11.196072 8.609058 8.220247 41 H 4.593491 10.782648 8.885066 6.287011 6.419757 42 H 11.050433 5.198708 2.576512 4.789809 6.249699 43 H 11.273953 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634296 2.242992 0.000000 39 H 8.333616 4.693494 2.450771 0.000000 40 H 6.514513 6.336644 4.950947 4.298020 0.000000 41 H 4.098018 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882457 10.717458 8.887519 43 H 3.194804 6.906399 8.552376 10.579227 9.395693 41 42 43 41 H 0.000000 42 H 6.536412 0.000000 43 H 7.011054 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402980156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000009 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3224 1787. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000026 -0.000000515 2 9 0.000000630 0.000001923 -0.000000456 3 9 0.000001327 -0.000000110 0.000000663 4 8 -0.000000444 -0.000000004 -0.000000223 5 1 -0.000000389 0.000000086 -0.000000219 6 7 0.000000882 -0.000000100 0.000000438 7 7 0.000000061 -0.000000039 0.000000071 8 7 0.000000421 -0.000000416 0.000000355 9 7 -0.000000337 -0.000000222 0.000000038 10 7 -0.000000695 -0.000000567 -0.000000049 11 6 0.000000326 0.000000058 0.000000165 12 6 0.000000936 -0.000000433 0.000000652 13 6 0.000000269 -0.000000650 0.000000369 14 6 0.000000071 -0.000000194 0.000000076 15 6 0.000000557 0.000000274 0.000000125 16 6 0.000000345 0.000000877 -0.000000192 17 6 0.000000694 0.000001363 -0.000000196 18 6 0.000001342 0.000001316 0.000000119 19 6 0.000001479 0.000000720 0.000000423 20 6 0.000001111 0.000000378 0.000000389 21 6 0.000000123 -0.000000214 0.000000118 22 6 -0.000000359 -0.000000152 -0.000000055 23 6 -0.000001134 0.000000081 -0.000000561 24 6 -0.000000711 -0.000000126 -0.000000331 25 6 -0.000000707 -0.000000247 -0.000000266 26 6 -0.000001163 -0.000000144 -0.000000525 27 6 -0.000001166 -0.000000217 -0.000000464 28 6 -0.000000709 -0.000000399 -0.000000128 29 6 -0.000000247 -0.000000523 0.000000102 30 6 -0.000000241 -0.000000438 0.000000044 31 6 -0.000000636 -0.000000563 -0.000000184 32 1 0.000000194 0.000000345 -0.000000046 33 1 0.000001256 -0.000000633 0.000000855 34 1 -0.000000095 0.000000933 -0.000000425 35 1 0.000001519 0.000001566 0.000000109 36 1 0.000000375 -0.000000541 0.000000407 37 1 -0.000001554 0.000000159 -0.000000821 38 1 -0.000001544 0.000000010 -0.000000752 39 1 -0.000001525 -0.000000157 -0.000000676 40 1 0.000000134 -0.000000668 0.000000330 41 1 0.000000105 -0.000000509 0.000000257 42 1 0.000000601 -0.000000845 0.000000629 43 1 -0.000000124 -0.000001002 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000651 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 0.000000035 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 74 DE= -2.77D-11 DEPred=-8.42D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00178 0.00204 0.00356 0.00965 Eigenvalues --- 0.01198 0.01498 0.01548 0.01566 0.01823 Eigenvalues --- 0.01857 0.01935 0.01978 0.02048 0.02112 Eigenvalues --- 0.02127 0.02169 0.02181 0.02183 0.02216 Eigenvalues --- 0.02228 0.02235 0.02246 0.02250 0.02401 Eigenvalues --- 0.02453 0.02528 0.02584 0.02624 0.02639 Eigenvalues --- 0.02868 0.03674 0.04563 0.05335 0.05573 Eigenvalues --- 0.05760 0.05881 0.06600 0.06699 0.07544 Eigenvalues --- 0.07966 0.08581 0.09134 0.10024 0.12527 Eigenvalues --- 0.12990 0.14583 0.15836 0.15915 0.15952 Eigenvalues --- 0.15998 0.16003 0.16011 0.16021 0.16104 Eigenvalues --- 0.16682 0.17673 0.19780 0.20856 0.21305 Eigenvalues --- 0.22037 0.22477 0.22886 0.22954 0.23975 Eigenvalues --- 0.24248 0.24311 0.24415 0.24539 0.24990 Eigenvalues --- 0.25152 0.25874 0.26093 0.27099 0.28200 Eigenvalues --- 0.29354 0.30007 0.30712 0.31987 0.32333 Eigenvalues --- 0.33332 0.34191 0.34440 0.35018 0.35062 Eigenvalues --- 0.35263 0.35352 0.35405 0.35464 0.35475 Eigenvalues --- 0.35537 0.35611 0.35648 0.35837 0.35930 Eigenvalues --- 0.36002 0.36250 0.36913 0.40584 0.42286 Eigenvalues --- 0.42762 0.43894 0.44144 0.46057 0.46473 Eigenvalues --- 0.46949 0.48045 0.48363 0.49358 0.50250 Eigenvalues --- 0.51151 0.51652 0.52325 0.52843 0.53581 Eigenvalues --- 0.54337 0.56415 0.57124 0.59152 0.61147 Eigenvalues --- 0.65046 0.67737 1.35665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.12082498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62706 0.37294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 -0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 -0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 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3.14183 -0.00000 -0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 -0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 -0.00000 0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14014 -0.00000 -0.00000 0.00000 0.00000 3.14014 D5 -0.81327 0.00000 -0.00000 -0.00000 -0.00000 -0.81327 D6 1.73323 0.00000 -0.00000 0.00000 0.00000 1.73323 D7 2.95420 -0.00000 -0.00000 0.00000 0.00000 2.95420 D8 -0.00819 -0.00000 0.00000 0.00000 0.00000 -0.00819 D9 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D10 0.00767 -0.00000 -0.00000 -0.00000 -0.00000 0.00767 D11 -3.13197 0.00000 0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D13 3.12646 -0.00000 0.00000 0.00000 0.00000 3.12646 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D17 3.13469 0.00000 -0.00000 -0.00000 -0.00000 3.13469 D18 -3.12949 0.00000 -0.00000 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-2.52227 0.00000 -0.00000 0.00000 0.00000 -2.52227 D56 0.48997 0.00000 -0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 -0.00000 0.00000 0.00000 1.18967 D58 -2.08127 0.00000 -0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 -0.00000 0.00000 0.00000 -0.02315 D66 2.92290 -0.00000 -0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 -0.00000 0.00000 0.00000 -2.84948 D68 0.46768 -0.00000 -0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 -0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 -0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00000 0.00000 -0.09038 D76 3.02405 0.00000 0.00000 0.00000 0.00000 3.02405 D77 1.24877 0.00000 0.00000 0.00000 0.00000 1.24878 D78 -1.91998 0.00000 0.00000 0.00000 0.00000 -1.91998 D79 -2.68708 0.00000 0.00000 0.00000 0.00000 -2.68708 D80 0.42735 0.00000 0.00000 0.00000 0.00000 0.42735 D81 0.00529 -0.00000 -0.00000 -0.00000 -0.00000 0.00529 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D85 3.14027 -0.00000 -0.00000 -0.00000 -0.00000 3.14027 D86 -0.00133 0.00000 -0.00000 -0.00000 -0.00000 -0.00134 D87 -0.00209 0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D88 3.13949 0.00000 -0.00000 -0.00000 -0.00000 3.13949 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D90 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000005 0.000004 NO Predicted change in Energy=-3.096294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734439 5.275622 7.319854 2 9 0 -1.123716 7.877759 3.771948 3 9 0 3.834751 9.718646 3.963110 4 8 0 3.139285 5.677174 4.877659 5 1 0 3.376057 5.429665 3.957823 6 7 0 5.317179 7.407693 0.969220 7 7 0 4.494011 6.002643 2.518431 8 7 0 4.996591 7.113333 3.109807 9 7 0 2.017302 7.547417 8.471933 10 7 0 -0.449360 9.374769 15.437107 11 6 0 4.706599 6.229369 1.236534 12 6 0 5.477588 7.936975 2.169240 13 6 0 4.934304 7.259656 4.554740 14 6 0 3.530824 6.986908 5.059492 15 6 0 2.381037 8.044353 4.920951 16 6 0 1.044948 7.519987 4.567166 17 6 0 0.091344 8.347369 4.105518 18 6 0 0.283912 9.777833 4.192987 19 6 0 1.559340 10.217584 4.182317 20 6 0 2.589786 9.395658 4.384935 21 6 0 3.040283 7.614711 6.291615 22 6 0 2.291242 6.927545 7.363598 23 6 0 1.091191 5.481710 8.896186 24 6 0 1.333752 6.743509 9.357612 25 6 0 0.942744 7.293564 10.668697 26 6 0 0.245989 6.522730 11.606136 27 6 0 -0.114175 7.052549 12.832148 28 6 0 0.220530 8.374470 13.142553 29 6 0 0.916274 9.154814 12.215232 30 6 0 1.271306 8.614221 10.991334 31 6 0 -0.150211 8.927969 14.412041 32 1 0 4.411158 5.520660 0.476190 33 1 0 5.924890 8.892580 2.399247 34 1 0 0.837911 6.466511 4.696108 35 1 0 -0.579244 10.398143 4.428315 36 1 0 3.647484 8.419853 6.691301 37 1 0 0.581980 4.666746 9.388052 38 1 0 -0.021308 5.496625 11.382633 39 1 0 -0.653728 6.447299 13.551168 40 1 0 1.175511 10.179274 12.456082 41 1 0 1.810176 9.212304 10.267623 42 1 0 5.279389 8.256020 4.810996 43 1 0 5.595637 6.521778 5.015360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246695 0.000000 3 F 5.951429 5.292617 0.000000 4 O 2.845901 4.923246 4.201616 0.000000 5 H 3.744582 5.125980 4.313442 0.981540 0.000000 6 N 7.596862 7.039984 4.062201 4.797272 4.075818 7 N 5.585470 6.053612 4.041089 2.739922 1.910490 8 N 5.634121 6.203300 2.977525 2.938952 2.485960 9 N 2.562880 5.662595 5.324175 4.204219 5.168006 10 N 9.352100 11.780142 12.252529 11.749575 12.726807 11 C 6.837409 6.567959 4.513247 4.002398 3.132935 12 C 6.900927 6.793334 3.015168 4.232009 3.728547 13 C 4.671337 6.139578 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720040 3.692053 2.415368 2.486031 2.958762 16 C 3.617992 2.337407 3.603053 2.806887 3.189799 17 C 4.739974 1.344683 3.989207 4.125056 4.395924 18 C 5.670206 2.401868 3.558765 5.043544 5.340714 19 C 5.856432 3.583570 2.339762 4.857474 5.125917 20 C 5.130309 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874095 3.237230 2.400651 3.214616 22 C 1.743788 5.046265 4.662186 2.909037 3.875535 23 C 1.714952 6.074922 7.057902 4.514582 5.441576 24 C 2.543167 6.206876 6.648841 4.946412 5.920720 25 C 3.989188 7.223343 7.694779 6.401064 7.377734 26 C 4.705632 8.067633 9.028230 7.372823 8.335995 27 C 6.079492 9.153545 10.067866 8.703479 9.673113 28 C 6.767466 9.479555 9.956484 9.170769 10.148325 29 C 6.299385 8.779606 8.771142 8.418773 9.386803 30 C 4.984025 7.641861 7.562204 7.035098 8.002603 31 C 8.196991 10.736025 11.210943 10.596834 11.574255 32 H 7.352592 6.859501 5.487618 4.584222 3.633384 33 H 7.406392 7.252379 2.738016 4.923511 4.573563 34 H 3.017619 2.587214 4.482713 2.439741 2.839419 35 H 6.320946 2.660752 4.490154 6.026352 6.368009 36 H 3.733767 5.619683 3.027368 3.327139 4.060394 37 H 2.444654 6.690338 8.095196 5.282463 6.154373 38 H 4.431440 8.050320 9.367176 7.234406 8.165439 39 H 6.775356 9.894456 11.080569 9.497884 10.455000 40 H 7.123134 9.273489 8.911470 9.030936 9.981061 41 H 4.918592 7.251381 6.640946 6.581443 7.521564 42 H 5.267240 6.497880 2.223772 3.351856 3.512670 43 H 4.666096 6.966668 3.798410 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237287 13.665094 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892455 12.324101 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964116 3.795437 3.314840 3.603987 10.971358 16 C 5.586572 4.289020 4.231400 4.024106 11.127839 17 C 6.166742 5.234507 5.155165 4.838886 11.390910 18 C 6.429931 5.897553 5.521067 5.127258 11.275211 19 C 5.686900 5.398754 4.754087 5.073493 11.463661 20 C 4.801852 4.315375 3.553543 4.521868 11.462433 21 C 5.792668 4.353046 3.768611 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045027 9.752161 3.743095 4.826384 27 C 13.052003 11.345063 10.983967 4.878479 3.505833 28 C 13.232555 11.694451 11.182898 5.072188 2.591202 29 C 12.202179 10.805755 10.184567 4.219985 3.506254 30 C 10.875089 9.433783 8.845840 2.835835 4.827424 31 C 14.591539 13.099019 12.550815 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128932 7.345490 14.520653 34 H 5.902488 4.280715 4.497705 4.100753 11.201968 35 H 7.461631 6.978968 6.604421 5.587445 11.057020 36 H 6.046037 4.896158 4.044031 2.566961 9.704902 37 H 10.040500 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960836 9.809827 4.102908 5.626899 39 H 13.959925 12.182703 11.890826 5.843226 3.488354 40 H 12.521304 11.278901 10.552417 4.848579 3.489119 41 H 10.100297 8.806525 8.111304 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123712 43 H 4.151341 2.778082 2.083249 5.079795 12.381210 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611936 1.516220 0.000000 15 C 4.719888 4.143920 2.696114 1.568245 0.000000 16 C 5.115320 5.056899 3.898079 2.589621 1.478262 17 C 5.832459 5.738398 4.983892 3.819809 2.449376 18 C 6.394715 5.870143 5.300776 4.368356 2.816526 19 C 5.872712 4.960476 4.503156 3.885030 2.437971 20 C 4.941530 3.921283 3.176177 2.672575 1.468644 21 C 5.499967 4.799822 2.594247 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064550 4.789326 4.902380 24 C 8.808652 8.382627 6.024779 4.833239 4.740565 25 C 10.211015 9.655028 7.301656 6.185093 5.972349 26 C 11.292110 10.882312 8.499738 7.339219 7.180909 27 C 12.584744 12.072598 9.697707 8.585133 8.354447 28 C 12.902696 12.175453 9.859666 8.844164 8.507144 29 C 11.977338 11.100030 8.855469 7.920877 7.522312 30 C 10.613430 9.796979 7.528754 6.552886 6.197241 31 C 14.299127 13.510750 11.216147 10.236596 9.862493 32 H 1.080591 3.137240 4.464567 4.891986 5.499666 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195348 5.483970 4.174865 2.766702 2.218418 35 H 7.450254 6.917079 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003626 8.618962 7.404100 7.349525 39 H 13.432455 13.013857 10.621759 9.482100 9.286605 40 H 12.407602 11.373429 9.224093 8.393345 7.923974 41 H 9.942221 8.981102 6.797797 5.919261 5.502444 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084228 3.662961 2.647669 22 C 3.118376 4.179777 4.712355 4.634715 3.879838 23 C 4.785094 5.671172 6.420938 6.698375 6.157610 24 C 4.861553 5.630314 6.081335 6.237288 5.773996 25 C 6.106586 6.701545 6.967099 7.141653 6.827680 26 C 7.154016 7.720913 8.096413 8.395828 8.117441 27 C 8.358947 8.824561 9.067566 9.361500 9.173711 28 C 8.657197 9.037999 9.059149 9.245286 9.129736 29 C 7.821901 8.191456 8.071211 8.128391 8.010755 30 C 6.520623 6.991279 6.967529 7.001175 6.781854 31 C 10.016605 10.325690 10.263518 10.451456 10.405247 32 H 5.662576 6.310554 6.998018 6.627921 5.797524 33 H 5.513413 6.102366 5.985132 4.898265 3.913945 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718501 37 H 5.621055 6.457002 7.293885 7.672465 7.171127 38 H 7.188984 7.816383 8.373346 8.753883 8.425441 39 H 9.205892 9.663629 9.977334 10.338670 10.160366 40 H 8.326094 8.617611 8.320747 8.282751 8.231503 41 H 5.995392 6.455543 6.288920 6.172881 5.936955 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050968 9.478684 10.911475 33 H 5.010433 6.458292 8.786859 8.609059 9.785828 34 H 2.952025 3.072495 4.321416 4.695978 6.030491 35 H 4.931568 5.375930 6.850076 6.427587 7.134229 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207049 7.351563 43 H 3.058294 4.074051 6.035941 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643399 12.776009 11.401624 33 H 11.073974 12.194320 12.174842 11.023092 9.775340 34 H 6.935562 8.212494 8.681239 7.985634 6.665610 35 H 8.198839 9.057246 8.981806 8.026115 7.048414 36 H 6.270953 7.330048 7.305116 6.205924 4.916735 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632111 9.740521 9.747868 8.641025 7.374931 43 H 8.488643 9.694629 9.918442 8.981507 7.667491 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071470 5.609851 6.085945 0.000000 35 H 10.100509 8.019554 6.977650 4.187812 0.000000 36 H 8.619193 6.900444 4.881780 3.961066 5.186518 37 H 6.628317 9.737200 9.759495 5.031798 7.667877 38 H 4.579089 11.772758 11.295619 6.810915 8.526355 39 H 2.673641 14.052288 13.176607 8.979836 9.941890 40 H 2.673776 13.254807 11.196075 8.609052 8.220226 41 H 4.593491 10.782648 8.885068 6.287007 6.419741 42 H 11.050436 5.198708 2.576512 4.789808 6.249698 43 H 11.273958 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634297 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514515 6.336643 4.950947 4.298020 0.000000 41 H 4.098019 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882458 10.717461 8.887522 43 H 3.194803 6.906398 8.552378 10.579231 9.395697 41 42 43 41 H 0.000000 42 H 6.536413 0.000000 43 H 7.011056 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404398460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2836. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2836. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2610 604. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001034 0.000000023 -0.000000536 2 9 0.000000683 0.000001914 -0.000000476 3 9 0.000001339 -0.000000100 0.000000730 4 8 -0.000000446 0.000000001 -0.000000204 5 1 -0.000000380 0.000000086 -0.000000225 6 7 0.000000891 -0.000000101 0.000000407 7 7 0.000000125 -0.000000034 0.000000082 8 7 0.000000396 -0.000000444 0.000000339 9 7 -0.000000297 -0.000000274 0.000000098 10 7 -0.000000664 -0.000000565 0.000000024 11 6 0.000000350 0.000000023 0.000000182 12 6 0.000000873 -0.000000393 0.000000692 13 6 0.000000247 -0.000000643 0.000000340 14 6 0.000000130 -0.000000202 0.000000113 15 6 0.000000529 0.000000328 0.000000122 16 6 0.000000336 0.000000850 -0.000000165 17 6 0.000000636 0.000001485 -0.000000240 18 6 0.000001388 0.000001214 0.000000118 19 6 0.000001469 0.000000713 0.000000415 20 6 0.000001058 0.000000386 0.000000378 21 6 0.000000162 -0.000000235 0.000000100 22 6 -0.000000374 -0.000000124 -0.000000066 23 6 -0.000001175 0.000000092 -0.000000552 24 6 -0.000000683 -0.000000107 -0.000000369 25 6 -0.000000726 -0.000000252 -0.000000280 26 6 -0.000001182 -0.000000135 -0.000000517 27 6 -0.000001147 -0.000000198 -0.000000451 28 6 -0.000000697 -0.000000393 -0.000000095 29 6 -0.000000251 -0.000000547 0.000000131 30 6 -0.000000256 -0.000000426 0.000000051 31 6 -0.000000631 -0.000000593 -0.000000307 32 1 0.000000215 0.000000336 -0.000000047 33 1 0.000001245 -0.000000622 0.000000845 34 1 -0.000000097 0.000000914 -0.000000414 35 1 0.000001515 0.000001569 0.000000059 36 1 0.000000368 -0.000000538 0.000000399 37 1 -0.000001556 0.000000163 -0.000000831 38 1 -0.000001551 0.000000015 -0.000000749 39 1 -0.000001512 -0.000000160 -0.000000674 40 1 0.000000143 -0.000000674 0.000000332 41 1 0.000000095 -0.000000506 0.000000255 42 1 0.000000601 -0.000000844 0.000000635 43 1 -0.000000135 -0.000001000 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000652 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 0.000000034 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 75 DE= 3.32D-11 DEPred=-3.10D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00171 0.00301 0.00340 0.00958 Eigenvalues --- 0.01193 0.01517 0.01547 0.01569 0.01825 Eigenvalues --- 0.01856 0.01943 0.01972 0.02048 0.02110 Eigenvalues --- 0.02126 0.02161 0.02171 0.02186 0.02216 Eigenvalues --- 0.02228 0.02234 0.02246 0.02248 0.02397 Eigenvalues --- 0.02445 0.02528 0.02590 0.02620 0.02667 Eigenvalues --- 0.02850 0.03681 0.04433 0.05329 0.05587 Eigenvalues --- 0.05746 0.05861 0.06611 0.06689 0.07551 Eigenvalues --- 0.07994 0.08527 0.09147 0.10028 0.12499 Eigenvalues --- 0.13065 0.14456 0.15843 0.15918 0.15960 Eigenvalues --- 0.15996 0.16003 0.16008 0.16022 0.16103 Eigenvalues --- 0.16679 0.17670 0.19751 0.20842 0.21293 Eigenvalues --- 0.22038 0.22474 0.22877 0.22954 0.23985 Eigenvalues --- 0.24233 0.24304 0.24406 0.24570 0.24991 Eigenvalues --- 0.25150 0.25845 0.26096 0.27147 0.28179 Eigenvalues --- 0.29343 0.30001 0.30758 0.31941 0.32364 Eigenvalues --- 0.33341 0.34211 0.34439 0.35018 0.35073 Eigenvalues --- 0.35251 0.35352 0.35406 0.35459 0.35476 Eigenvalues --- 0.35543 0.35609 0.35654 0.35840 0.35925 Eigenvalues --- 0.36004 0.36250 0.36915 0.40579 0.42281 Eigenvalues --- 0.42758 0.43663 0.44302 0.46055 0.46472 Eigenvalues --- 0.46951 0.47986 0.48367 0.49355 0.50256 Eigenvalues --- 0.51150 0.51697 0.52298 0.52914 0.53541 Eigenvalues --- 0.54407 0.56416 0.57092 0.59155 0.61153 Eigenvalues --- 0.65044 0.67658 1.36157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.47074970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19451940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 -0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 -0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A26 2.03154 0.00000 0.00000 -0.00000 -0.00000 2.03154 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 -0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A35 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 0.00000 0.00000 0.00000 0.00000 2.03517 A38 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 -0.00000 0.00000 -0.00000 -0.00000 2.17186 A40 2.12748 0.00000 0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05332 A42 2.11329 0.00000 0.00000 -0.00000 -0.00000 2.11328 A43 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 0.00000 0.00000 0.00000 0.00000 2.14631 A47 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 0.00000 0.00000 0.00000 0.00000 1.93380 A53 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 -0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 -0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 -0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 3.14014 0.00000 0.00000 -0.00000 -0.00000 3.14013 D5 -0.81327 0.00000 0.00000 0.00000 0.00000 -0.81326 D6 1.73323 -0.00000 0.00000 0.00000 0.00000 1.73323 D7 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 D8 -0.00819 0.00000 0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 -0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 -0.00000 0.00000 -0.00000 -0.00000 3.13469 D18 -3.12949 -0.00000 0.00000 0.00000 0.00000 -3.12948 D19 0.01024 -0.00000 0.00000 0.00000 0.00000 0.01025 D20 -0.87090 -0.00000 0.00000 -0.00001 -0.00001 -0.87091 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18543 -0.00000 0.00000 -0.00001 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-2.56365 D41 2.45020 -0.00000 0.00000 -0.00001 -0.00001 2.45019 D42 -0.07544 -0.00000 0.00000 -0.00001 -0.00001 -0.07545 D43 0.10062 0.00000 0.00000 0.00001 0.00001 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67406 D45 -2.36192 0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00001 0.00001 -2.85201 D48 0.30402 0.00000 0.00000 0.00001 0.00001 0.30403 D49 -0.25663 0.00000 0.00000 0.00001 0.00001 -0.25662 D50 2.89942 0.00000 0.00000 0.00001 0.00001 2.89942 D51 2.32271 0.00000 0.00000 0.00001 0.00001 2.32272 D52 -0.80443 0.00000 0.00000 0.00001 0.00001 -0.80442 D53 0.02924 -0.00000 0.00000 -0.00002 -0.00002 0.02923 D54 3.04149 -0.00000 0.00000 -0.00001 -0.00001 3.04148 D55 -2.52227 -0.00000 0.00000 -0.00001 -0.00001 -2.52228 D56 0.48998 -0.00000 0.00000 -0.00001 -0.00001 0.48997 D57 1.18967 -0.00000 0.00000 -0.00002 -0.00002 1.18965 D58 -2.08127 -0.00000 0.00000 -0.00001 -0.00001 -2.08128 D59 -0.21534 -0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 -0.00001 -0.00001 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 -0.00000 0.00000 0.00001 0.00001 2.76797 D74 -0.23982 -0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 -0.00000 0.00000 -0.00002 -0.00002 -0.09040 D76 3.02405 -0.00000 0.00000 -0.00002 -0.00002 3.02403 D77 1.24878 -0.00000 0.00000 -0.00002 -0.00002 1.24876 D78 -1.91998 -0.00000 0.00000 -0.00002 -0.00002 -1.92000 D79 -2.68708 -0.00000 0.00000 -0.00002 -0.00002 -2.68710 D80 0.42735 -0.00000 0.00000 -0.00002 -0.00002 0.42733 D81 0.00529 0.00000 0.00000 0.00000 0.00000 0.00529 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.13986 -0.00000 0.00000 0.00001 0.00001 3.13987 D84 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D85 3.14027 0.00000 0.00000 0.00005 0.00005 3.14032 D86 -0.00134 0.00000 0.00000 0.00005 0.00005 -0.00128 D87 -0.00209 0.00000 0.00000 0.00005 0.00005 -0.00203 D88 3.13949 -0.00000 0.00000 0.00005 0.00005 3.13955 D89 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00015 -0.00000 0.00000 0.00001 0.00001 0.00016 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D93 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.192049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734388 5.275636 7.319839 2 9 0 -1.123701 7.877768 3.771884 3 9 0 3.834768 9.718650 3.963139 4 8 0 3.139272 5.677176 4.877662 5 1 0 3.376053 5.429665 3.957828 6 7 0 5.317184 7.407692 0.969236 7 7 0 4.494021 6.002636 2.518443 8 7 0 4.996594 7.113328 3.109821 9 7 0 2.017290 7.547418 8.471935 10 7 0 -0.449314 9.374752 15.437134 11 6 0 4.706610 6.229365 1.236547 12 6 0 5.477588 7.936974 2.169256 13 6 0 4.934300 7.259650 4.554754 14 6 0 3.530815 6.986908 5.059497 15 6 0 2.381032 8.044357 4.920945 16 6 0 1.044947 7.519994 4.567143 17 6 0 0.091354 8.347377 4.105473 18 6 0 0.283924 9.777840 4.192938 19 6 0 1.559353 10.217592 4.182291 20 6 0 2.589792 9.395661 4.384932 21 6 0 3.040266 7.614714 6.291615 22 6 0 2.291217 6.927551 7.363594 23 6 0 1.091148 5.481722 8.896174 24 6 0 1.333732 6.743514 9.357610 25 6 0 0.942739 7.293564 10.668702 26 6 0 0.246031 6.522712 11.606162 27 6 0 -0.114119 7.052528 12.832180 28 6 0 0.220551 8.374462 13.142569 29 6 0 0.916249 9.154822 12.215227 30 6 0 1.271269 8.614232 10.991323 31 6 0 -0.150176 8.927956 14.412063 32 1 0 4.411174 5.520655 0.476202 33 1 0 5.924884 8.892581 2.399265 34 1 0 0.837905 6.466519 4.696086 35 1 0 -0.579237 10.398153 4.428242 36 1 0 3.647466 8.419855 6.691305 37 1 0 0.581923 4.666764 9.388034 38 1 0 -0.021234 5.496596 11.382675 39 1 0 -0.653635 6.447264 13.551218 40 1 0 1.175460 10.179291 12.456064 41 1 0 1.810102 9.212327 10.267597 42 1 0 5.279390 8.256010 4.811014 43 1 0 5.595626 6.521766 5.015377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246689 0.000000 3 F 5.951420 5.292621 0.000000 4 O 2.845903 4.923240 4.201616 0.000000 5 H 3.744584 5.125971 4.313449 0.981540 0.000000 6 N 7.596859 7.039944 4.062208 4.797268 4.075815 7 N 5.585473 6.053597 4.041104 2.739924 1.910492 8 N 5.634124 6.203282 2.977532 2.938952 2.485958 9 N 2.562880 5.662635 5.324163 4.204218 5.168005 10 N 9.352100 11.780229 12.252517 11.749573 12.726807 11 C 6.837408 6.567930 4.513261 4.002397 3.132934 12 C 6.900925 6.793301 3.015168 4.232005 3.728544 13 C 4.671343 6.139571 2.757836 2.414667 2.476550 14 C 3.356300 4.910815 2.959189 1.379046 1.913800 15 C 3.720035 3.692052 2.415367 2.486031 2.958763 16 C 3.617984 2.337407 3.603055 2.806884 3.189796 17 C 4.739968 1.344683 3.989210 4.125052 4.395918 18 C 5.670203 2.401867 3.558765 5.043542 5.340709 19 C 5.856430 3.583572 2.339761 4.857475 5.125917 20 C 5.130303 4.058307 1.353587 3.791022 4.065680 21 C 2.869468 4.874101 3.237218 2.400650 3.214615 22 C 1.743788 5.046281 4.662175 2.909037 3.875535 23 C 1.714952 6.074944 7.057892 4.514583 5.441577 24 C 2.543168 6.206919 6.648830 4.946412 5.920720 25 C 3.989188 7.223403 7.694768 6.401063 7.377734 26 C 4.705632 8.067729 9.028225 7.372821 8.335995 27 C 6.079493 9.153646 10.067860 8.703477 9.673113 28 C 6.767467 9.479633 9.956472 9.170767 10.148324 29 C 6.299385 8.779652 8.771124 8.418772 9.386803 30 C 4.984025 7.641895 7.562185 7.035098 8.002602 31 C 8.196991 10.736109 11.210931 10.596832 11.574254 32 H 7.352591 6.859471 5.487635 4.584221 3.633384 33 H 7.406389 7.252343 2.738006 4.923506 4.573559 34 H 3.017609 2.587213 4.482717 2.439739 2.839417 35 H 6.320947 2.660749 4.490154 6.026352 6.368004 36 H 3.733769 5.619689 3.027348 3.327138 4.060393 37 H 2.444654 6.690355 8.095186 5.282464 6.154374 38 H 4.431440 8.050438 9.367177 7.234404 8.165438 39 H 6.775356 9.894578 11.080568 9.497882 10.455000 40 H 7.123134 9.273518 8.911447 9.030935 9.981061 41 H 4.918592 7.251381 6.640920 6.581443 7.521563 42 H 5.267245 6.497879 2.223766 3.351855 3.512669 43 H 4.666106 6.966661 3.798406 2.601148 2.690279 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197519 6.630582 6.149549 0.000000 10 N 15.698468 14.237286 13.665087 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200637 14.602464 13 C 3.608941 2.433206 1.453658 4.892450 12.324088 14 C 4.483125 2.890245 2.442484 3.774873 11.368314 15 C 4.964105 3.795440 3.314838 3.603995 10.971373 16 C 5.586552 4.289016 4.231392 4.024128 11.127877 17 C 6.166708 5.234497 5.155151 4.838921 11.390977 18 C 6.429896 5.897544 5.521054 5.127295 11.275285 19 C 5.686876 5.398752 4.754080 5.073517 11.463708 20 C 4.801841 4.315379 3.553541 4.521875 11.462450 21 C 5.792662 4.353048 3.768610 2.409316 9.945623 22 C 7.090475 5.402157 5.044617 1.299112 8.870251 23 C 9.187225 7.247506 7.169137 2.303219 7.766135 24 C 9.309879 7.570372 7.251771 1.377656 6.860268 25 C 10.640885 8.983586 8.579213 2.458635 5.385824 26 C 11.817106 10.045026 9.752153 3.743095 4.826384 27 C 13.051998 11.345061 10.983959 4.878479 3.505833 28 C 13.232549 11.694450 11.182892 5.072188 2.591202 29 C 12.202172 10.805755 10.184563 4.219985 3.506254 30 C 10.875082 9.433783 8.845837 2.835835 4.827424 31 C 14.591533 13.099017 12.550808 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195922 33 H 2.149227 3.226973 2.128933 7.345480 14.520637 34 H 5.902471 4.280713 4.497699 4.100771 11.202002 35 H 7.461592 6.978958 6.604408 5.587494 11.057121 36 H 6.046032 4.896159 4.044030 2.566956 9.704894 37 H 10.040496 8.017503 8.055492 3.346295 7.734353 38 H 11.857095 9.960834 9.809818 4.102908 5.626899 39 H 13.959920 12.182700 11.890815 5.843226 3.488354 40 H 12.521297 11.278901 10.552415 4.848579 3.489119 41 H 10.100289 8.806527 8.111306 2.457488 5.644064 42 H 3.934506 3.309136 2.068757 4.954366 12.123698 43 H 4.151344 2.778076 2.083249 5.079788 12.381189 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070788 3.611931 1.516220 0.000000 15 C 4.719884 4.143909 2.696116 1.568247 0.000000 16 C 5.115308 5.056880 3.898076 2.589621 1.478261 17 C 5.832436 5.738369 4.983887 3.819808 2.449376 18 C 6.394692 5.870113 5.300773 4.368356 2.816526 19 C 5.872699 4.960453 4.503156 3.885032 2.437973 20 C 4.941527 3.921270 3.176178 2.672575 1.468643 21 C 5.499965 4.799816 2.594248 1.467274 1.580481 22 C 6.622862 6.176815 3.871145 2.617057 2.687351 23 C 8.502966 8.397651 6.064550 4.789327 4.902381 24 C 8.808651 8.382620 6.024775 4.833238 4.740572 25 C 10.211014 9.655020 7.301648 6.185091 5.972360 26 C 11.292110 10.882303 8.499724 7.339217 7.180930 27 C 12.584743 12.072588 9.697692 8.585130 8.354468 28 C 12.902695 12.175443 9.859655 8.844162 8.507158 29 C 11.977335 11.100022 8.855465 7.920876 7.522318 30 C 10.613427 9.796972 7.528753 6.552885 6.197243 31 C 14.299126 13.510740 11.216135 10.236594 9.862508 32 H 1.080591 3.137240 4.464566 4.891986 5.499663 33 H 3.151004 1.079890 2.879905 4.054626 4.431393 34 H 5.195338 5.483955 4.174864 2.766702 2.218417 35 H 7.450228 6.917047 6.345494 5.378439 3.813961 36 H 5.972807 4.902187 2.750794 2.174796 2.208851 37 H 9.268307 9.315179 7.001917 5.728461 5.882161 38 H 11.217548 11.003616 8.618943 7.404097 7.349552 39 H 13.432455 13.013846 10.621740 9.482097 9.286631 40 H 12.407599 11.373421 9.224093 8.393343 7.923974 41 H 9.942218 8.981096 6.797804 5.919260 5.502435 42 H 4.148757 2.668324 1.085122 2.174828 2.908154 43 H 3.892995 3.180747 1.092702 2.117013 3.558204 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773041 2.378787 1.349153 0.000000 20 C 2.436775 2.723819 2.345197 1.333580 0.000000 21 C 2.638953 3.743273 4.084236 3.662967 2.647667 22 C 3.118384 4.179791 4.712370 4.634725 3.879838 23 C 4.785102 5.671189 6.420956 6.698385 6.157610 24 C 4.861574 5.630349 6.081371 6.237311 5.774002 25 C 6.106614 6.701593 6.967150 7.141686 6.827690 26 C 7.154064 7.720989 8.096492 8.395880 8.117463 27 C 8.358995 8.824640 9.067650 9.361555 9.173735 28 C 8.657233 9.038060 9.059215 9.245328 9.129751 29 C 7.821919 8.191491 8.071252 8.128414 8.010759 30 C 6.520635 6.991305 6.967559 7.001191 6.781854 31 C 10.016642 10.325754 10.263589 10.451501 10.405264 32 H 5.662565 6.310532 6.997996 6.627910 5.797524 33 H 5.513390 6.102333 5.985097 4.898234 3.913924 34 H 1.081342 2.108029 3.394834 3.854220 3.427214 35 H 3.307728 2.181640 1.088670 2.160246 3.324095 36 H 3.477775 4.397466 4.404472 3.726556 2.718497 37 H 5.621059 6.457014 7.293897 7.672472 7.171126 38 H 7.189044 7.816476 8.373439 8.753946 8.425471 39 H 9.205951 9.663722 9.977432 10.338736 10.160396 40 H 8.326102 8.617631 8.320773 8.282763 8.231499 41 H 5.995384 6.455540 6.288919 6.172874 5.936941 42 H 4.304846 5.236588 5.258580 4.252266 2.951997 43 H 4.680390 5.870076 6.284314 5.535761 4.206159 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023561 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211310 4.269084 2.794623 29 C 6.478623 5.512677 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822992 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050968 9.478684 10.911476 33 H 5.010425 6.458285 8.786853 8.609050 9.785817 34 H 2.952026 3.072501 4.321423 4.695996 6.030516 35 H 4.931581 5.375953 6.850102 6.427636 7.134299 36 H 1.084756 2.125642 4.475358 3.908026 4.940017 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759912 4.148451 6.475073 6.207044 7.351554 43 H 3.058297 4.074052 6.035942 6.088341 7.362412 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247457 13.643401 12.776008 11.401623 33 H 11.073961 12.194305 12.174828 11.023080 9.775330 34 H 6.935605 8.212538 8.681269 7.985648 6.665620 35 H 8.198941 9.057357 8.981897 8.026175 7.048459 36 H 6.270944 7.330038 7.305109 6.205920 4.916732 37 H 2.911608 4.247175 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632095 9.740504 9.747855 8.641020 7.374929 43 H 8.488617 9.694602 9.918425 8.981502 7.667491 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461609 4.166459 0.000000 34 H 10.071503 5.609843 6.085928 0.000000 35 H 10.100606 8.019527 6.977613 4.187812 0.000000 36 H 8.619185 6.900443 4.881773 3.961066 5.186533 37 H 6.628318 9.737199 9.759491 5.031801 7.667897 38 H 4.579088 11.772764 11.295604 6.810972 8.526474 39 H 2.673641 14.052293 13.176590 8.979889 9.942019 40 H 2.673776 13.254804 11.196065 8.609058 8.220267 41 H 4.593491 10.782645 8.885061 6.286999 6.419749 42 H 11.050422 5.198708 2.576513 4.789809 6.249703 43 H 11.273938 4.796797 3.545873 4.768743 7.314371 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634286 2.242992 0.000000 39 H 8.333606 4.693494 2.450771 0.000000 40 H 6.514513 6.336644 4.950947 4.298020 0.000000 41 H 4.098022 4.790011 4.289971 4.949520 2.475314 42 H 2.495098 7.476496 8.882438 10.717439 8.887521 43 H 3.194808 6.906401 8.552343 10.579196 9.395700 41 42 43 41 H 0.000000 42 H 6.536420 0.000000 43 H 7.011071 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202516 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4399125473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000057 0.000040 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2330 1499. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 0.000000183 -0.000000460 2 9 0.000000557 0.000001898 -0.000000475 3 9 0.000001316 -0.000000096 0.000000646 4 8 -0.000000414 0.000000034 -0.000000183 5 1 -0.000000397 0.000000058 -0.000000241 6 7 0.000000875 -0.000000137 0.000000500 7 7 0.000000036 -0.000000105 0.000000024 8 7 0.000000382 -0.000000349 0.000000335 9 7 -0.000000238 -0.000000254 -0.000000191 10 7 -0.000000635 -0.000000658 -0.000000244 11 6 0.000000374 0.000000075 0.000000138 12 6 0.000000985 -0.000000427 0.000000590 13 6 0.000000247 -0.000000647 0.000000499 14 6 -0.000000103 -0.000000241 0.000000107 15 6 0.000000578 0.000000324 0.000000194 16 6 0.000000356 0.000000916 -0.000000212 17 6 0.000000860 0.000001295 -0.000000171 18 6 0.000001303 0.000001360 0.000000111 19 6 0.000001399 0.000000732 0.000000400 20 6 0.000001178 0.000000279 0.000000417 21 6 0.000000060 -0.000000224 0.000000123 22 6 -0.000000214 -0.000000080 -0.000000179 23 6 -0.000001119 -0.000000012 -0.000000551 24 6 -0.000000814 -0.000000195 -0.000000232 25 6 -0.000000731 -0.000000241 -0.000000222 26 6 -0.000001171 -0.000000140 -0.000000497 27 6 -0.000001172 -0.000000253 -0.000000509 28 6 -0.000000699 -0.000000432 -0.000000184 29 6 -0.000000194 -0.000000513 0.000000073 30 6 -0.000000246 -0.000000412 0.000000069 31 6 -0.000000711 -0.000000435 0.000000099 32 1 0.000000211 0.000000358 -0.000000032 33 1 0.000001233 -0.000000634 0.000000854 34 1 -0.000000084 0.000000984 -0.000000436 35 1 0.000001528 0.000001571 0.000000142 36 1 0.000000356 -0.000000578 0.000000397 37 1 -0.000001594 0.000000141 -0.000000803 38 1 -0.000001582 0.000000009 -0.000000766 39 1 -0.000001549 -0.000000152 -0.000000682 40 1 0.000000150 -0.000000669 0.000000340 41 1 0.000000125 -0.000000497 0.000000263 42 1 0.000000600 -0.000000841 0.000000613 43 1 -0.000000088 -0.000000995 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000654 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 0.000000037 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 76 DE= -1.77D-11 DEPred=-1.19D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00039 0.00188 0.00262 0.00344 0.00977 Eigenvalues --- 0.01196 0.01532 0.01545 0.01569 0.01824 Eigenvalues --- 0.01857 0.01940 0.01977 0.02049 0.02113 Eigenvalues --- 0.02129 0.02168 0.02175 0.02184 0.02216 Eigenvalues --- 0.02226 0.02235 0.02247 0.02250 0.02409 Eigenvalues --- 0.02452 0.02529 0.02588 0.02623 0.02659 Eigenvalues --- 0.02866 0.03662 0.04396 0.05335 0.05590 Eigenvalues --- 0.05758 0.05878 0.06589 0.06698 0.07546 Eigenvalues --- 0.08014 0.08551 0.09146 0.10081 0.12577 Eigenvalues --- 0.13015 0.14492 0.15842 0.15915 0.15958 Eigenvalues --- 0.15996 0.16003 0.16009 0.16021 0.16100 Eigenvalues --- 0.16684 0.17688 0.19758 0.20791 0.21306 Eigenvalues --- 0.22039 0.22444 0.22878 0.22958 0.23984 Eigenvalues --- 0.24270 0.24313 0.24409 0.24564 0.24992 Eigenvalues --- 0.25151 0.25870 0.26104 0.27142 0.28216 Eigenvalues --- 0.29385 0.29983 0.30711 0.31977 0.32398 Eigenvalues --- 0.33330 0.34206 0.34447 0.35018 0.35065 Eigenvalues --- 0.35257 0.35353 0.35404 0.35463 0.35475 Eigenvalues --- 0.35544 0.35614 0.35653 0.35838 0.35923 Eigenvalues --- 0.36003 0.36255 0.36915 0.40589 0.42283 Eigenvalues --- 0.42762 0.43863 0.44311 0.46056 0.46453 Eigenvalues --- 0.46948 0.47984 0.48371 0.49395 0.50205 Eigenvalues --- 0.51164 0.51616 0.52303 0.52933 0.53605 Eigenvalues --- 0.54340 0.56420 0.57137 0.59159 0.61162 Eigenvalues --- 0.65040 0.67726 1.35108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.62906765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31446 0.68554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96356 -0.00000 -0.00000 0.00000 -0.00000 2.96356 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 0.00000 -0.00000 2.98668 R26 2.54029 -0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 0.00000 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A3 1.79679 0.00000 -0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 0.00000 1.95484 A9 1.99786 0.00000 -0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 -0.00000 0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 -0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 0.00000 1.90192 A18 1.96159 0.00000 -0.00000 0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 0.00000 1.87383 A20 1.90501 0.00000 -0.00000 0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 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0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 -0.00000 0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 -0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09403 A68 2.09390 0.00000 -0.00000 0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A70 2.09014 -0.00000 -0.00000 0.00000 -0.00000 2.09014 A71 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A73 2.10884 -0.00000 -0.00000 -0.00000 -0.00000 2.10884 A74 2.07648 0.00000 -0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 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0.00000 -0.00000 -0.92322 D37 2.86045 -0.00000 -0.00000 0.00000 -0.00000 2.86045 D38 1.55187 0.00000 -0.00000 0.00000 -0.00000 1.55187 D39 -0.03801 0.00000 0.00000 -0.00000 0.00000 -0.03801 D40 -2.56365 0.00000 0.00000 -0.00000 0.00000 -2.56365 D41 2.45019 0.00000 0.00001 -0.00000 0.00000 2.45019 D42 -0.07545 0.00000 0.00000 -0.00000 0.00000 -0.07545 D43 0.10062 -0.00000 -0.00000 0.00000 -0.00000 0.10062 D44 2.67406 0.00000 -0.00000 0.00000 -0.00000 2.67406 D45 -2.36192 -0.00000 -0.00000 0.00000 -0.00000 -2.36192 D46 0.21152 0.00000 -0.00000 0.00000 -0.00000 0.21152 D47 -2.85201 -0.00000 -0.00001 0.00001 -0.00000 -2.85201 D48 0.30403 -0.00000 -0.00001 0.00000 -0.00000 0.30403 D49 -0.25662 -0.00000 -0.00001 0.00000 -0.00000 -0.25662 D50 2.89942 -0.00000 -0.00000 0.00000 -0.00000 2.89942 D51 2.32272 -0.00000 -0.00001 0.00001 -0.00000 2.32272 D52 -0.80442 0.00000 -0.00001 0.00000 -0.00000 -0.80442 D53 0.02923 0.00000 0.00001 -0.00001 0.00000 0.02923 D54 3.04148 0.00000 0.00001 -0.00001 0.00000 3.04148 D55 -2.52228 0.00000 0.00001 -0.00001 0.00000 -2.52228 D56 0.48997 0.00000 0.00001 -0.00000 0.00000 0.48997 D57 1.18965 0.00000 0.00001 -0.00001 0.00000 1.18965 D58 -2.08128 0.00000 0.00001 -0.00001 0.00000 -2.08128 D59 -0.21534 -0.00000 0.00000 -0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 -0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 -0.00000 0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 -0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 -0.00000 0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 -0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 -0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 0.00000 -0.00000 2.69707 D73 2.76797 0.00000 -0.00001 0.00000 -0.00000 2.76797 D74 -0.23982 0.00000 -0.00000 0.00000 -0.00000 -0.23982 D75 -0.09040 0.00000 0.00001 -0.00001 0.00000 -0.09040 D76 3.02403 0.00000 0.00001 -0.00001 0.00000 3.02403 D77 1.24876 -0.00000 0.00001 -0.00001 0.00000 1.24876 D78 -1.92000 0.00000 0.00001 -0.00001 0.00000 -1.91999 D79 -2.68710 -0.00000 0.00001 -0.00001 0.00000 -2.68709 D80 0.42733 0.00000 0.00001 -0.00001 0.00000 0.42734 D81 0.00529 -0.00000 -0.00000 0.00000 -0.00000 0.00529 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.13987 0.00000 -0.00000 -0.00000 -0.00000 3.13987 D84 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D85 3.14032 -0.00000 -0.00004 -0.00000 -0.00004 3.14028 D86 -0.00128 -0.00000 -0.00004 -0.00001 -0.00004 -0.00133 D87 -0.00203 -0.00000 -0.00004 -0.00001 -0.00004 -0.00208 D88 3.13955 -0.00000 -0.00004 -0.00001 -0.00004 3.13950 D89 -3.14154 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D90 0.00016 0.00000 -0.00000 -0.00000 -0.00001 0.00015 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 -0.00000 -0.00000 -0.00000 -0.00001 -3.14143 D93 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.454620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734403 5.275634 7.319844 2 9 0 -1.123707 7.877747 3.771894 3 9 0 3.834753 9.718651 3.963128 4 8 0 3.139281 5.677176 4.877664 5 1 0 3.376061 5.429666 3.957831 6 7 0 5.317186 7.407695 0.969233 7 7 0 4.494024 6.002641 2.518443 8 7 0 4.996595 7.113335 3.109819 9 7 0 2.017291 7.547421 8.471934 10 7 0 -0.449314 9.374754 15.437133 11 6 0 4.706614 6.229367 1.236546 12 6 0 5.477588 7.936980 2.169253 13 6 0 4.934300 7.259660 4.554752 14 6 0 3.530817 6.986911 5.059497 15 6 0 2.381029 8.044354 4.920945 16 6 0 1.044945 7.519984 4.567146 17 6 0 0.091347 8.347362 4.105478 18 6 0 0.283910 9.777826 4.192942 19 6 0 1.559337 10.217583 4.182290 20 6 0 2.589781 9.395659 4.384928 21 6 0 3.040267 7.614717 6.291614 22 6 0 2.291222 6.927552 7.363595 23 6 0 1.091162 5.481721 8.896179 24 6 0 1.333737 6.743515 9.357611 25 6 0 0.942740 7.293565 10.668701 26 6 0 0.245993 6.522728 11.606144 27 6 0 -0.114158 7.052544 12.832162 28 6 0 0.220551 8.374463 13.142568 29 6 0 0.916287 9.154810 12.215243 30 6 0 1.271307 8.614221 10.991340 31 6 0 -0.150176 8.927958 14.412062 32 1 0 4.411179 5.520655 0.476203 33 1 0 5.924883 8.892587 2.399260 34 1 0 0.837909 6.466509 4.696091 35 1 0 -0.579253 10.398135 4.428250 36 1 0 3.647463 8.419861 6.691302 37 1 0 0.581944 4.666759 9.388042 38 1 0 -0.021305 5.496624 11.382641 39 1 0 -0.653704 6.447291 13.551185 40 1 0 1.175527 10.179269 12.456094 41 1 0 1.810170 9.212306 10.267626 42 1 0 5.279384 8.256023 4.811009 43 1 0 5.595631 6.521781 5.015377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246688 0.000000 3 F 5.951422 5.292620 0.000000 4 O 2.845903 4.923241 4.201616 0.000000 5 H 3.744583 5.125971 4.313447 0.981540 0.000000 6 N 7.596860 7.039954 4.062207 4.797270 4.075817 7 N 5.585472 6.053599 4.041100 2.739924 1.910492 8 N 5.634124 6.203286 2.977530 2.938952 2.485959 9 N 2.562880 5.662629 5.324167 4.204218 5.168005 10 N 9.352100 11.780223 12.252522 11.749573 12.726806 11 C 6.837409 6.567936 4.513257 4.002398 3.132935 12 C 6.900927 6.793310 3.015169 4.232007 3.728545 13 C 4.671342 6.139572 2.757837 2.414668 2.476551 14 C 3.356300 4.910815 2.959190 1.379046 1.913800 15 C 3.720035 3.692052 2.415367 2.486031 2.958762 16 C 3.617984 2.337407 3.603055 2.806885 3.189795 17 C 4.739968 1.344683 3.989209 4.125053 4.395918 18 C 5.670201 2.401867 3.558765 5.043542 5.340709 19 C 5.856428 3.583571 2.339762 4.857475 5.125916 20 C 5.130303 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874100 3.237221 2.400650 3.214615 22 C 1.743788 5.046278 4.662178 2.909037 3.875535 23 C 1.714952 6.074939 7.057894 4.514582 5.441577 24 C 2.543167 6.206912 6.648833 4.946412 5.920719 25 C 3.989188 7.223394 7.694771 6.401063 7.377734 26 C 4.705632 8.067691 9.028224 7.372822 8.335995 27 C 6.079493 9.153612 10.067860 8.703478 9.673113 28 C 6.767466 9.479625 9.956477 9.170767 10.148324 29 C 6.299385 8.779671 8.771133 8.418771 9.386802 30 C 4.984024 7.641916 7.562195 7.035097 8.002602 31 C 8.196991 10.736102 11.210936 10.596832 11.574254 32 H 7.352591 6.859477 5.487630 4.584222 3.633384 33 H 7.406391 7.252354 2.738011 4.923508 4.573561 34 H 3.017610 2.587213 4.482716 2.439739 2.839416 35 H 6.320944 2.660750 4.490154 6.026352 6.368005 36 H 3.733769 5.619688 3.027353 3.327138 4.060393 37 H 2.444654 6.690352 8.095189 5.282464 6.154374 38 H 4.431441 8.050374 9.367171 7.234406 8.165439 39 H 6.775356 9.894526 11.080564 9.497883 10.455000 40 H 7.123134 9.273555 8.911461 9.030933 9.981060 41 H 4.918592 7.251429 6.640936 6.581441 7.521562 42 H 5.267245 6.497879 2.223768 3.351855 3.512670 43 H 4.666105 6.966663 3.798407 2.601149 2.690281 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197521 6.630582 6.149549 0.000000 10 N 15.698470 14.237285 13.665087 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200639 14.602466 13 C 3.608941 2.433206 1.453658 4.892450 12.324088 14 C 4.483127 2.890244 2.442484 3.774873 11.368315 15 C 4.964109 3.795439 3.314839 3.603994 10.971373 16 C 5.586557 4.289016 4.231394 4.024125 11.127875 17 C 6.166717 5.234498 5.155154 4.838915 11.390972 18 C 6.429906 5.897545 5.521057 5.127289 11.275279 19 C 5.686883 5.398751 4.754082 5.073513 11.463705 20 C 4.801844 4.315377 3.553542 4.521874 11.462450 21 C 5.792664 4.353047 3.768610 2.409316 9.945623 22 C 7.090477 5.402157 5.044617 1.299112 8.870251 23 C 9.187226 7.247506 7.169137 2.303219 7.766135 24 C 9.309881 7.570372 7.251772 1.377656 6.860268 25 C 10.640887 8.983586 8.579214 2.458635 5.385824 26 C 11.817108 10.045027 9.752157 3.743095 4.826384 27 C 13.052000 11.345062 10.983962 4.878479 3.505833 28 C 13.232551 11.694449 11.182892 5.072188 2.591202 29 C 12.202174 10.805753 10.184561 4.219985 3.506254 30 C 10.875084 9.433782 8.845835 2.835835 4.827424 31 C 14.591535 13.099017 12.550808 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195923 33 H 2.149227 3.226973 2.128933 7.345483 14.520640 34 H 5.902476 4.280713 4.497700 4.100769 11.202001 35 H 7.461603 6.978959 6.604411 5.587485 11.057111 36 H 6.046033 4.896159 4.044031 2.566957 9.704894 37 H 10.040498 8.017502 8.055492 3.346295 7.734353 38 H 11.857097 9.960836 9.809824 4.102908 5.626899 39 H 13.959922 12.182702 11.890821 5.843226 3.488354 40 H 12.521299 11.278898 10.552410 4.848579 3.489119 41 H 10.100292 8.806524 8.111300 2.457488 5.644064 42 H 3.934505 3.309136 2.068757 4.954366 12.123698 43 H 4.151343 2.778078 2.083249 5.079788 12.381188 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611932 1.516220 0.000000 15 C 4.719885 4.143913 2.696115 1.568246 0.000000 16 C 5.115310 5.056886 3.898077 2.589621 1.478261 17 C 5.832441 5.738377 4.983888 3.819808 2.449376 18 C 6.394697 5.870122 5.300774 4.368356 2.816526 19 C 5.872702 4.960460 4.503156 3.885031 2.437972 20 C 4.941527 3.921274 3.176177 2.672575 1.468644 21 C 5.499965 4.799818 2.594248 1.467274 1.580480 22 C 6.622862 6.176817 3.871145 2.617057 2.687351 23 C 8.502967 8.397652 6.064550 4.789327 4.902381 24 C 8.808652 8.382622 6.024776 4.833238 4.740571 25 C 10.211014 9.655022 7.301649 6.185091 5.972358 26 C 11.292110 10.882307 8.499731 7.339218 7.180920 27 C 12.584743 12.072592 9.697698 8.585131 8.354460 28 C 12.902695 12.175445 9.859656 8.844162 8.507157 29 C 11.977336 11.100022 8.855459 7.920875 7.522325 30 C 10.613428 9.796973 7.528746 6.552884 6.197252 31 C 14.299126 13.510742 11.216135 10.236594 9.862508 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879905 4.054628 4.431398 34 H 5.195340 5.483960 4.174864 2.766702 2.218417 35 H 7.450234 6.917056 6.345494 5.378438 3.813961 36 H 5.972807 4.902189 2.750793 2.174796 2.208851 37 H 9.268308 9.315181 7.001917 5.728461 5.882161 38 H 11.217547 11.003621 8.618956 7.404099 7.349535 39 H 13.432455 13.013850 10.621749 9.482098 9.286618 40 H 12.407600 11.373420 9.224083 8.393342 7.923987 41 H 9.942219 8.981095 6.797790 5.919258 5.502453 42 H 4.148757 2.668323 1.085122 2.174828 2.908153 43 H 3.892995 3.180745 1.092702 2.117013 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436776 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743272 4.084235 3.662965 2.647668 22 C 3.118382 4.179789 4.712367 4.634723 3.879838 23 C 4.785100 5.671185 6.420951 6.698382 6.157609 24 C 4.861570 5.630342 6.081364 6.237307 5.774001 25 C 6.106610 6.701586 6.967142 7.141680 6.827689 26 C 7.154044 7.720958 8.096460 8.395858 8.117452 27 C 8.358978 8.824613 9.067621 9.361535 9.173725 28 C 8.657230 9.038054 9.059208 9.245324 9.129751 29 C 7.821931 8.191507 8.071268 8.128428 8.010769 30 C 6.520649 6.991324 6.967578 7.001206 6.781865 31 C 10.016640 10.325749 10.263582 10.451497 10.405264 32 H 5.662567 6.310536 6.998000 6.627912 5.797524 33 H 5.513398 6.102343 5.985108 4.898244 3.913932 34 H 1.081342 2.108029 3.394834 3.854220 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397465 4.404471 3.726555 2.718498 37 H 5.621059 6.457012 7.293894 7.672470 7.171126 38 H 7.189009 7.816425 8.373388 8.753910 8.425452 39 H 9.205925 9.663682 9.977390 10.338706 10.160381 40 H 8.326125 8.617663 8.320806 8.282790 8.231517 41 H 5.995415 6.455582 6.288964 6.172910 5.936965 42 H 4.304846 5.236588 5.258580 4.252265 2.951996 43 H 4.680390 5.870076 6.284314 5.535761 4.206159 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512677 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911476 33 H 5.010427 6.458287 8.786855 8.609052 9.785820 34 H 2.952026 3.072501 4.321422 4.695993 6.030513 35 H 4.931578 5.375948 6.850095 6.427626 7.134286 36 H 1.084756 2.125642 4.475358 3.908027 4.940018 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759912 4.148451 6.475073 6.207045 7.351555 43 H 3.058296 4.074052 6.035942 6.088342 7.362413 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247456 13.643401 12.776010 11.401625 33 H 11.073966 12.194310 12.174831 11.023081 9.775330 34 H 6.935587 8.212522 8.681268 7.985660 6.665633 35 H 8.198901 9.057319 8.981886 8.026192 7.048480 36 H 6.270948 7.330042 7.305109 6.205917 4.916729 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632102 9.740511 9.747856 8.641014 7.374922 43 H 8.488630 9.694613 9.918425 8.981491 7.667478 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461612 4.166459 0.000000 34 H 10.071502 5.609844 6.085934 0.000000 35 H 10.100595 8.019532 6.977625 4.187812 0.000000 36 H 8.619186 6.900443 4.881775 3.961067 5.186530 37 H 6.628318 9.737200 9.759493 5.031801 7.667893 38 H 4.579088 11.772761 11.295612 6.810939 8.526410 39 H 2.673641 14.052290 13.176597 8.979865 9.941965 40 H 2.673776 13.254807 11.196063 8.609078 8.220306 41 H 4.593491 10.782648 8.885058 6.287026 6.419801 42 H 11.050422 5.198708 2.576512 4.789809 6.249702 43 H 11.273938 4.796799 3.545870 4.768743 7.314371 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634293 2.242992 0.000000 39 H 8.333611 4.693494 2.450771 0.000000 40 H 6.514508 6.336644 4.950947 4.298020 0.000000 41 H 4.098013 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882451 10.717450 8.887510 43 H 3.194807 6.906400 8.552366 10.579214 9.395680 41 42 43 41 H 0.000000 42 H 6.536405 0.000000 43 H 7.011046 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202516 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4399014535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000033 -0.000025 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3203 1139. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2465 2408. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001014 0.000000014 -0.000000520 2 9 0.000000547 0.000001907 -0.000000481 3 9 0.000001197 -0.000000142 0.000000687 4 8 -0.000000441 -0.000000044 -0.000000227 5 1 -0.000000385 0.000000088 -0.000000210 6 7 0.000000920 -0.000000042 0.000000388 7 7 0.000000092 -0.000000009 0.000000075 8 7 0.000000367 -0.000000406 0.000000273 9 7 -0.000000305 -0.000000302 0.000000041 10 7 -0.000000626 -0.000000659 -0.000000242 11 6 0.000000306 -0.000000036 0.000000231 12 6 0.000000930 -0.000000436 0.000000757 13 6 0.000000343 -0.000000633 0.000000347 14 6 0.000000004 -0.000000285 0.000000004 15 6 0.000000486 0.000000473 0.000000085 16 6 0.000000384 0.000000892 -0.000000166 17 6 0.000000800 0.000001166 -0.000000151 18 6 0.000001293 0.000001378 0.000000091 19 6 0.000001715 0.000000690 0.000000431 20 6 0.000001148 0.000000372 0.000000352 21 6 0.000000098 -0.000000178 0.000000161 22 6 -0.000000349 -0.000000103 -0.000000007 23 6 -0.000001139 0.000000080 -0.000000558 24 6 -0.000000683 -0.000000069 -0.000000359 25 6 -0.000000719 -0.000000244 -0.000000244 26 6 -0.000001117 -0.000000128 -0.000000570 27 6 -0.000001179 -0.000000374 -0.000000493 28 6 -0.000000672 -0.000000483 -0.000000276 29 6 -0.000000169 -0.000000423 -0.000000028 30 6 -0.000000274 -0.000000494 0.000000003 31 6 -0.000000779 -0.000000348 0.000000298 32 1 0.000000210 0.000000347 -0.000000060 33 1 0.000001234 -0.000000639 0.000000841 34 1 -0.000000091 0.000000967 -0.000000436 35 1 0.000001447 0.000001615 0.000000139 36 1 0.000000392 -0.000000537 0.000000424 37 1 -0.000001577 0.000000153 -0.000000827 38 1 -0.000001529 0.000000001 -0.000000728 39 1 -0.000001503 -0.000000168 -0.000000634 40 1 0.000000102 -0.000000635 0.000000342 41 1 0.000000064 -0.000000490 0.000000260 42 1 0.000000590 -0.000000841 0.000000634 43 1 -0.000000120 -0.000000992 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000058 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 77 DE= 1.82D-11 DEPred=-1.45D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00066 0.00178 0.00218 0.00348 0.00949 Eigenvalues --- 0.01218 0.01497 0.01543 0.01567 0.01823 Eigenvalues --- 0.01856 0.01940 0.01978 0.02046 0.02111 Eigenvalues --- 0.02127 0.02156 0.02171 0.02186 0.02217 Eigenvalues --- 0.02227 0.02234 0.02248 0.02252 0.02395 Eigenvalues --- 0.02452 0.02528 0.02585 0.02623 0.02646 Eigenvalues --- 0.02838 0.03688 0.04511 0.05319 0.05585 Eigenvalues --- 0.05755 0.05866 0.06619 0.06699 0.07549 Eigenvalues --- 0.07966 0.08564 0.09150 0.10064 0.12522 Eigenvalues --- 0.13033 0.14485 0.15825 0.15910 0.15949 Eigenvalues --- 0.15996 0.16003 0.16012 0.16025 0.16105 Eigenvalues --- 0.16661 0.17691 0.19724 0.20763 0.21307 Eigenvalues --- 0.22033 0.22403 0.22877 0.22954 0.23977 Eigenvalues --- 0.24236 0.24291 0.24407 0.24541 0.24992 Eigenvalues --- 0.25156 0.25853 0.26078 0.27154 0.28244 Eigenvalues --- 0.29365 0.29981 0.30682 0.31969 0.32332 Eigenvalues --- 0.33330 0.34196 0.34444 0.35024 0.35073 Eigenvalues --- 0.35240 0.35354 0.35408 0.35464 0.35475 Eigenvalues --- 0.35521 0.35613 0.35648 0.35838 0.35925 Eigenvalues --- 0.36003 0.36258 0.36904 0.40649 0.42268 Eigenvalues --- 0.42760 0.43749 0.44026 0.46051 0.46476 Eigenvalues --- 0.46949 0.47987 0.48367 0.49340 0.50231 Eigenvalues --- 0.51190 0.51608 0.52324 0.52828 0.53528 Eigenvalues --- 0.54403 0.56422 0.57076 0.59204 0.61126 Eigenvalues --- 0.65048 0.67679 1.36731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.03557169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19573 0.80427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96356 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98668 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 -0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 -0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 -0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 -0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 -0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 -0.00000 0.00000 0.00000 1.97117 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-2.52228 0.00000 -0.00000 0.00001 0.00001 -2.52227 D56 0.48997 0.00000 -0.00000 0.00001 0.00001 0.48998 D57 1.18965 0.00000 -0.00000 0.00002 0.00001 1.18967 D58 -2.08128 0.00000 -0.00000 0.00001 0.00001 -2.08127 D59 -0.21534 0.00000 -0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 -0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 -0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 -0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 -0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 -0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 -0.00000 0.00001 0.00000 0.46768 D69 0.48373 -0.00000 -0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 -0.00000 0.00001 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00001 -0.00000 2.69707 D73 2.76797 0.00000 0.00000 -0.00001 -0.00001 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09040 0.00000 -0.00000 0.00002 0.00002 -0.09038 D76 3.02403 0.00000 -0.00000 0.00002 0.00002 3.02406 D77 1.24876 0.00000 -0.00000 0.00002 0.00002 1.24878 D78 -1.91999 0.00000 -0.00000 0.00002 0.00002 -1.91997 D79 -2.68709 0.00000 -0.00000 0.00002 0.00002 -2.68707 D80 0.42734 0.00000 -0.00000 0.00002 0.00002 0.42736 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D84 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D85 3.14028 0.00000 0.00003 -0.00001 0.00002 3.14030 D86 -0.00133 0.00000 0.00003 -0.00001 0.00002 -0.00130 D87 -0.00208 0.00000 0.00003 -0.00001 0.00002 -0.00205 D88 3.13950 0.00000 0.00003 -0.00001 0.00003 3.13953 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D91 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D93 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.214947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734436 5.275620 7.319853 2 9 0 -1.123713 7.877781 3.771955 3 9 0 3.834763 9.718643 3.963113 4 8 0 3.139278 5.677172 4.877656 5 1 0 3.376048 5.429665 3.957819 6 7 0 5.317179 7.407689 0.969219 7 7 0 4.494002 6.002641 2.518426 8 7 0 4.996589 7.113326 3.109805 9 7 0 2.017304 7.547414 8.471934 10 7 0 -0.449372 9.374771 15.437101 11 6 0 4.706592 6.229368 1.236530 12 6 0 5.477591 7.936968 2.169240 13 6 0 4.934304 7.259647 4.554738 14 6 0 3.530823 6.986904 5.059491 15 6 0 2.381042 8.044355 4.920954 16 6 0 1.044949 7.519996 4.567170 17 6 0 0.091349 8.347384 4.105524 18 6 0 0.283924 9.777847 4.192996 19 6 0 1.559355 10.217592 4.182325 20 6 0 2.589797 9.395660 4.384939 21 6 0 3.040287 7.614707 6.291617 22 6 0 2.291243 6.927543 7.363598 23 6 0 1.091189 5.481709 8.896184 24 6 0 1.333752 6.743507 9.357612 25 6 0 0.942743 7.293562 10.668696 26 6 0 0.246021 6.522716 11.606150 27 6 0 -0.114145 7.052537 12.832161 28 6 0 0.220524 8.374470 13.142550 29 6 0 0.916236 9.154826 12.215215 30 6 0 1.271272 8.614232 10.991318 31 6 0 -0.150220 8.927971 14.412037 32 1 0 4.411145 5.520662 0.476185 33 1 0 5.924899 8.892569 2.399249 34 1 0 0.837908 6.466521 4.696110 35 1 0 -0.579228 10.398161 4.428327 36 1 0 3.647493 8.419845 6.691304 37 1 0 0.581972 4.666747 9.388048 38 1 0 -0.021245 5.496600 11.382661 39 1 0 -0.653673 6.447277 13.551193 40 1 0 1.175446 10.179295 12.456052 41 1 0 1.810116 9.212323 10.267596 42 1 0 5.279394 8.256008 4.810996 43 1 0 5.595634 6.521765 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951430 5.292617 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744582 5.125980 4.313441 0.981540 0.000000 6 N 7.596862 7.039986 4.062200 4.797273 4.075819 7 N 5.585469 6.053611 4.041087 2.739922 1.910490 8 N 5.634120 6.203300 2.977524 2.938953 2.485960 9 N 2.562880 5.662591 5.324176 4.204220 5.168006 10 N 9.352100 11.780126 12.252529 11.749576 12.726808 11 C 6.837409 6.567960 4.513245 4.002399 3.132936 12 C 6.900927 6.793336 3.015167 4.232010 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959193 1.379047 1.913800 15 C 3.720041 3.692053 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806887 3.189799 17 C 4.739976 1.344683 3.989207 4.125056 4.395924 18 C 5.670209 2.401868 3.558765 5.043544 5.340714 19 C 5.856434 3.583570 2.339762 4.857474 5.125917 20 C 5.130310 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874095 3.237231 2.400651 3.214616 22 C 1.743788 5.046264 4.662187 2.909037 3.875535 23 C 1.714952 6.074922 7.057903 4.514581 5.441576 24 C 2.543167 6.206873 6.648842 4.946412 5.920719 25 C 3.989188 7.223337 7.694780 6.401064 7.377734 26 C 4.705632 8.067651 9.028235 7.372822 8.335994 27 C 6.079492 9.153556 10.067870 8.703478 9.673113 28 C 6.767466 9.479543 9.956485 9.170769 10.148325 29 C 6.299385 8.779571 8.771138 8.418774 9.386804 30 C 4.984025 7.641827 7.562200 7.035099 8.002603 31 C 8.196991 10.736011 11.210944 10.596834 11.574255 32 H 7.352592 6.859502 5.487615 4.584222 3.633384 33 H 7.406392 7.252382 2.738018 4.923511 4.573564 34 H 3.017621 2.587214 4.482713 2.439741 2.839419 35 H 6.320948 2.660752 4.490154 6.026352 6.368009 36 H 3.733766 5.619683 3.027370 3.327139 4.060394 37 H 2.444654 6.690337 8.095197 5.282462 6.154372 38 H 4.431440 8.050361 9.367184 7.234404 8.165437 39 H 6.775355 9.894482 11.080576 9.497883 10.454999 40 H 7.123134 9.273438 8.911463 9.030938 9.981062 41 H 4.918592 7.251325 6.640939 6.581445 7.521565 42 H 5.267238 6.497880 2.223773 3.351856 3.512671 43 H 4.666094 6.966668 3.798409 2.601151 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149553 0.000000 10 N 15.698476 14.237288 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602477 13 C 3.608941 2.433207 1.453658 4.892455 12.324104 14 C 4.483130 2.890242 2.442484 3.774874 11.368318 15 C 4.964117 3.795436 3.314840 3.603985 10.971354 16 C 5.586574 4.289019 4.231400 4.024103 11.127830 17 C 6.166744 5.234506 5.155165 4.838883 11.390898 18 C 6.429934 5.897552 5.521067 5.127255 11.275199 19 C 5.686901 5.398752 4.754087 5.073491 11.463652 20 C 4.801853 4.315373 3.553542 4.521867 11.462429 21 C 5.792669 4.353046 3.768610 2.409317 9.945624 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640892 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045025 9.752158 3.743095 4.826384 27 C 13.052004 11.345062 10.983966 4.878480 3.505833 28 C 13.232556 11.694451 11.182900 5.072188 2.591202 29 C 12.202180 10.805757 10.184571 4.219985 3.506254 30 C 10.875090 9.433784 8.845844 2.835835 4.827424 31 C 14.591541 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345491 14.520656 34 H 5.902490 4.280714 4.497705 4.100750 11.201960 35 H 7.461633 6.978967 6.604421 5.587441 11.057003 36 H 6.046037 4.896157 4.044031 2.566962 9.704904 37 H 10.040500 8.017499 8.055491 3.346295 7.734352 38 H 11.857100 9.960833 9.809822 4.102908 5.626899 39 H 13.959926 12.182700 11.890823 5.843226 3.488354 40 H 12.521306 11.278903 10.552423 4.848579 3.489119 41 H 10.100298 8.806528 8.111312 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151341 2.778082 2.083249 5.079796 12.381216 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611936 1.516220 0.000000 15 C 4.719888 4.143921 2.696114 1.568245 0.000000 16 C 5.115321 5.056901 3.898079 2.589621 1.478262 17 C 5.832459 5.738401 4.983892 3.819809 2.449376 18 C 6.394715 5.870145 5.300776 4.368356 2.816526 19 C 5.872711 4.960477 4.503156 3.885029 2.437971 20 C 4.941529 3.921284 3.176176 2.672575 1.468644 21 C 5.499967 4.799822 2.594246 1.467274 1.580480 22 C 6.622864 6.176821 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024780 4.833239 4.740564 25 C 10.211015 9.655029 7.301657 6.185093 5.972347 26 C 11.292111 10.882312 8.499734 7.339219 7.180915 27 C 12.584744 12.072598 9.697704 8.585132 8.354451 28 C 12.902697 12.175455 9.859669 8.844165 8.507141 29 C 11.977338 11.100034 8.855477 7.920879 7.522303 30 C 10.613430 9.796983 7.528763 6.552887 6.197230 31 C 14.299128 13.510752 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195349 5.483972 4.174865 2.766701 2.218418 35 H 7.450255 6.917081 6.345494 5.378435 3.813959 36 H 5.972808 4.902193 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217548 11.003624 8.618952 7.404098 7.349537 39 H 13.432455 13.013856 10.621753 9.482099 9.286612 40 H 12.407602 11.373434 9.224105 8.393347 7.923959 41 H 9.942221 8.981107 6.797812 5.919263 5.502426 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378784 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743267 4.084228 3.662961 2.647669 22 C 3.118375 4.179776 4.712354 4.634715 3.879838 23 C 4.785094 5.671173 6.420939 6.698376 6.157611 24 C 4.861551 5.630312 6.081333 6.237287 5.773996 25 C 6.106582 6.701540 6.967095 7.141650 6.827679 26 C 7.154026 7.720928 8.096429 8.395840 8.117449 27 C 8.358953 8.824571 9.067577 9.361508 9.173717 28 C 8.657191 9.037990 9.059139 9.245280 9.129733 29 C 7.821881 8.191427 8.071181 8.128369 8.010744 30 C 6.520602 6.991250 6.967499 7.001153 6.781842 31 C 10.016597 10.325678 10.263506 10.451448 10.405244 32 H 5.662576 6.310554 6.998018 6.627920 5.797523 33 H 5.513415 6.102369 5.985135 4.898267 3.913946 34 H 1.081343 2.108029 3.394835 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404464 3.726552 2.718502 37 H 5.621054 6.457001 7.293884 7.672464 7.171128 38 H 7.189007 7.816417 8.373380 8.753908 8.425457 39 H 9.205906 9.663649 9.977356 10.338687 10.160377 40 H 8.326065 8.617568 8.320701 8.282718 8.231484 41 H 5.995358 6.455495 6.288867 6.172842 5.936933 42 H 4.304845 5.236587 5.258577 4.252262 2.951993 43 H 4.680392 5.870080 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050968 9.478683 10.911474 33 H 5.010433 6.458293 8.786859 8.609060 9.785830 34 H 2.952024 3.072494 4.321416 4.695975 6.030487 35 H 4.931567 5.375929 6.850076 6.427584 7.134223 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148450 6.475072 6.207049 7.351564 43 H 3.058294 4.074051 6.035940 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643399 12.776007 11.401623 33 H 11.073973 12.194320 12.174845 11.023097 9.775345 34 H 6.935571 8.212500 8.681232 7.985616 6.665591 35 H 8.198857 9.057259 8.981794 8.026078 7.048376 36 H 6.270951 7.330047 7.305118 6.205929 4.916740 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632106 9.740518 9.747871 8.641034 7.374940 43 H 8.488635 9.694624 9.918447 8.981522 7.667506 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461627 4.166459 0.000000 34 H 10.071463 5.609852 6.085947 0.000000 35 H 10.100494 8.019554 6.977653 4.187812 0.000000 36 H 8.619196 6.900444 4.881781 3.961065 5.186518 37 H 6.628317 9.737199 9.759496 5.031797 7.667876 38 H 4.579089 11.772761 11.295616 6.810937 8.526395 39 H 2.673642 14.052289 13.176605 8.979848 9.941917 40 H 2.673776 13.254804 11.196083 8.609026 8.220168 41 H 4.593491 10.782646 8.885076 6.286977 6.419677 42 H 11.050440 5.198708 2.576512 4.789808 6.249697 43 H 11.273964 4.796801 3.545863 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634293 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514523 6.336643 4.950947 4.298020 0.000000 41 H 4.098029 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882449 10.717454 8.887536 43 H 3.194803 6.906398 8.552360 10.579220 9.395720 41 42 43 41 H 0.000000 42 H 6.536430 0.000000 43 H 7.011082 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405617525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000003 0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2298 1570. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000959 0.000000130 -0.000000529 2 9 0.000000623 0.000001914 -0.000000481 3 9 0.000001446 -0.000000050 0.000000645 4 8 -0.000000450 0.000000024 -0.000000167 5 1 -0.000000377 0.000000095 -0.000000246 6 7 0.000000846 -0.000000173 0.000000536 7 7 0.000000074 -0.000000146 0.000000070 8 7 0.000000452 -0.000000375 0.000000458 9 7 -0.000000246 -0.000000213 -0.000000030 10 7 -0.000000669 -0.000000571 0.000000004 11 6 0.000000400 0.000000149 0.000000051 12 6 0.000000885 -0.000000387 0.000000507 13 6 0.000000226 -0.000000686 0.000000381 14 6 0.000000199 -0.000000096 0.000000135 15 6 0.000000345 0.000000111 0.000000104 16 6 0.000000415 0.000000872 -0.000000176 17 6 0.000000753 0.000001538 -0.000000184 18 6 0.000001200 0.000001103 0.000000173 19 6 0.000001390 0.000000986 0.000000343 20 6 0.000001139 0.000000184 0.000000532 21 6 0.000000104 -0.000000315 0.000000168 22 6 -0.000000400 -0.000000159 -0.000000186 23 6 -0.000001212 0.000000034 -0.000000601 24 6 -0.000000724 -0.000000141 -0.000000254 25 6 -0.000000727 -0.000000232 -0.000000246 26 6 -0.000001210 -0.000000130 -0.000000510 27 6 -0.000001187 -0.000000286 -0.000000510 28 6 -0.000000666 -0.000000426 -0.000000194 29 6 -0.000000207 -0.000000519 0.000000069 30 6 -0.000000223 -0.000000414 0.000000071 31 6 -0.000000680 -0.000000518 -0.000000142 32 1 0.000000212 0.000000332 -0.000000020 33 1 0.000001253 -0.000000631 0.000000858 34 1 -0.000000094 0.000000990 -0.000000419 35 1 0.000001573 0.000001543 0.000000049 36 1 0.000000373 -0.000000544 0.000000369 37 1 -0.000001539 0.000000154 -0.000000814 38 1 -0.000001552 0.000000033 -0.000000748 39 1 -0.000001533 -0.000000144 -0.000000665 40 1 0.000000157 -0.000000675 0.000000357 41 1 0.000000118 -0.000000513 0.000000266 42 1 0.000000611 -0.000000841 0.000000632 43 1 -0.000000137 -0.000001006 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000654 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 0.000000036 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 78 DE= -1.18D-11 DEPred=-3.21D-11 R= 3.68D-01 Trust test= 3.68D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00042 0.00186 0.00279 0.00348 0.00973 Eigenvalues --- 0.01191 0.01524 0.01541 0.01567 0.01824 Eigenvalues --- 0.01857 0.01940 0.01974 0.02045 0.02113 Eigenvalues --- 0.02127 0.02167 0.02174 0.02184 0.02216 Eigenvalues --- 0.02227 0.02234 0.02247 0.02248 0.02408 Eigenvalues --- 0.02451 0.02528 0.02589 0.02619 0.02650 Eigenvalues --- 0.02849 0.03674 0.04368 0.05320 0.05584 Eigenvalues --- 0.05756 0.05874 0.06579 0.06698 0.07552 Eigenvalues --- 0.07986 0.08502 0.09150 0.09986 0.12526 Eigenvalues --- 0.13063 0.14475 0.15842 0.15919 0.15959 Eigenvalues --- 0.15993 0.16003 0.16007 0.16021 0.16094 Eigenvalues --- 0.16645 0.17659 0.19752 0.20806 0.21282 Eigenvalues --- 0.22037 0.22470 0.22877 0.22965 0.23988 Eigenvalues --- 0.24204 0.24297 0.24401 0.24587 0.24992 Eigenvalues --- 0.25148 0.25850 0.26121 0.27172 0.28189 Eigenvalues --- 0.29338 0.29989 0.30738 0.31882 0.32397 Eigenvalues --- 0.33343 0.34204 0.34429 0.35019 0.35072 Eigenvalues --- 0.35260 0.35354 0.35406 0.35460 0.35476 Eigenvalues --- 0.35557 0.35612 0.35650 0.35839 0.35926 Eigenvalues --- 0.36006 0.36258 0.36905 0.40612 0.42258 Eigenvalues --- 0.42762 0.43863 0.44293 0.46051 0.46413 Eigenvalues --- 0.46949 0.47901 0.48353 0.49315 0.50206 Eigenvalues --- 0.51141 0.51570 0.52276 0.52933 0.53580 Eigenvalues --- 0.54375 0.56434 0.57132 0.59182 0.61140 Eigenvalues --- 0.65039 0.67678 1.34920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.04255251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71543 0.28457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 -0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 -0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92602 0.00000 -0.00000 0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93099 0.00000 -0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 -0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 2.12016 A59 2.08867 -0.00000 -0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 -0.00000 0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 -0.00000 0.00000 0.00000 2.10884 A74 2.07648 -0.00000 -0.00000 0.00000 -0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 0.00000 0.00000 0.00000 0.00000 3.12508 D3 -0.00778 -0.00000 -0.00000 -0.00000 -0.00000 -0.00778 D4 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D5 -0.81327 -0.00000 0.00000 0.00000 0.00000 -0.81326 D6 1.73323 0.00000 0.00000 0.00000 0.00000 1.73323 D7 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 D8 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 -0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 -0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 -0.00000 -0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 -0.00000 -0.00000 3.13469 D18 -3.12949 0.00000 0.00000 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3.04149 D55 -2.52227 -0.00000 -0.00000 -0.00000 -0.00001 -2.52228 D56 0.48998 -0.00000 -0.00000 -0.00000 -0.00000 0.48997 D57 1.18967 -0.00000 -0.00000 -0.00000 -0.00001 1.18966 D58 -2.08127 -0.00000 -0.00000 -0.00000 -0.00001 -2.08128 D59 -0.21534 -0.00000 -0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 -0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 -0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 -0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 -0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 -0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 -0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 -0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 -0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00015 D91 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D92 -3.14143 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 -0.00000 0.00000 -3.14141 D94 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D100 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.309038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734421 5.275625 7.319849 2 9 0 -1.123709 7.877768 3.771929 3 9 0 3.834761 9.718647 3.963124 4 8 0 3.139279 5.677173 4.877659 5 1 0 3.376053 5.429665 3.957823 6 7 0 5.317179 7.407693 0.969224 7 7 0 4.494011 6.002641 2.518433 8 7 0 4.996591 7.113330 3.109811 9 7 0 2.017300 7.547416 8.471934 10 7 0 -0.449350 9.374765 15.437114 11 6 0 4.706599 6.229369 1.236536 12 6 0 5.477587 7.936974 2.169245 13 6 0 4.934303 7.259651 4.554744 14 6 0 3.530821 6.986906 5.059494 15 6 0 2.381037 8.044355 4.920951 16 6 0 1.044948 7.519992 4.567161 17 6 0 0.091350 8.347375 4.105505 18 6 0 0.283920 9.777839 4.192972 19 6 0 1.559349 10.217589 4.182311 20 6 0 2.589791 9.395659 4.384937 21 6 0 3.040280 7.614710 6.291616 22 6 0 2.291235 6.927546 7.363597 23 6 0 1.091177 5.481714 8.896182 24 6 0 1.333746 6.743510 9.357612 25 6 0 0.942742 7.293563 10.668698 26 6 0 0.246012 6.522720 11.606149 27 6 0 -0.114149 7.052539 12.832162 28 6 0 0.220535 8.374468 13.142557 29 6 0 0.916255 9.154820 12.215225 30 6 0 1.271284 8.614228 10.991326 31 6 0 -0.150203 8.927966 14.412046 32 1 0 4.411157 5.520661 0.476191 33 1 0 5.924889 8.892578 2.399253 34 1 0 0.837908 6.466516 4.696103 35 1 0 -0.579237 10.398151 4.428291 36 1 0 3.647482 8.419850 6.691303 37 1 0 0.581958 4.666752 9.388045 38 1 0 -0.021266 5.496608 11.382655 39 1 0 -0.653683 6.447282 13.551191 40 1 0 1.175475 10.179286 12.456067 41 1 0 1.810135 9.212317 10.267607 42 1 0 5.279391 8.256012 4.811002 43 1 0 5.595633 6.521769 5.015364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246694 0.000000 3 F 5.951426 5.292619 0.000000 4 O 2.845902 4.923243 4.201616 0.000000 5 H 3.744583 5.125976 4.313445 0.981540 0.000000 6 N 7.596861 7.039969 4.062204 4.797271 4.075817 7 N 5.585471 6.053605 4.041094 2.739923 1.910491 8 N 5.634122 6.203292 2.977527 2.938952 2.485959 9 N 2.562880 5.662607 5.324169 4.204219 5.168006 10 N 9.352100 11.780165 12.252522 11.749575 12.726808 11 C 6.837409 6.567947 4.513252 4.002398 3.132935 12 C 6.900927 6.793321 3.015168 4.232008 3.728546 13 C 4.671339 6.139575 2.757837 2.414668 2.476551 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720038 3.692052 2.415367 2.486031 2.958762 16 C 3.617989 2.337407 3.603054 2.806886 3.189797 17 C 4.739973 1.344683 3.989209 4.125054 4.395921 18 C 5.670206 2.401868 3.558765 5.043543 5.340711 19 C 5.856433 3.583571 2.339762 4.857475 5.125917 20 C 5.130307 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874098 3.237225 2.400650 3.214616 22 C 1.743788 5.046271 4.662181 2.909037 3.875535 23 C 1.714952 6.074929 7.057897 4.514582 5.441577 24 C 2.543168 6.206890 6.648835 4.946413 5.920720 25 C 3.989188 7.223361 7.694773 6.401064 7.377735 26 C 4.705632 8.067669 9.028227 7.372823 8.335995 27 C 6.079492 9.153581 10.067862 8.703479 9.673114 28 C 6.767467 9.479577 9.956477 9.170769 10.148325 29 C 6.299385 8.779611 8.771131 8.418773 9.386803 30 C 4.984025 7.641862 7.562193 7.035099 8.002603 31 C 8.196991 10.736048 11.210936 10.596834 11.574255 32 H 7.352592 6.859489 5.487624 4.584222 3.633384 33 H 7.406391 7.252366 2.738013 4.923509 4.573562 34 H 3.017615 2.587213 4.482715 2.439740 2.839419 35 H 6.320948 2.660750 4.490154 6.026352 6.368007 36 H 3.733768 5.619685 3.027359 3.327139 4.060394 37 H 2.444654 6.690343 8.095192 5.282464 6.154373 38 H 4.431440 8.050370 9.367176 7.234405 8.165439 39 H 6.775356 9.894503 11.080568 9.497883 10.455000 40 H 7.123134 9.273483 8.911457 9.030936 9.981062 41 H 4.918592 7.251365 6.640932 6.581444 7.521564 42 H 5.267241 6.497880 2.223770 3.351855 3.512670 43 H 4.666099 6.966665 3.798408 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630582 6.149551 0.000000 10 N 15.698473 14.237288 13.665093 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200642 14.602471 13 C 3.608941 2.433206 1.453658 4.892454 12.324099 14 C 4.483128 2.890243 2.442484 3.774873 11.368317 15 C 4.964112 3.795438 3.314839 3.603989 10.971361 16 C 5.586565 4.289018 4.231397 4.024112 11.127848 17 C 6.166729 5.234502 5.155159 4.838897 11.390928 18 C 6.429917 5.897548 5.521061 5.127271 11.275232 19 C 5.686890 5.398752 4.754084 5.073501 11.463674 20 C 4.801847 4.315375 3.553542 4.521869 11.462436 21 C 5.792666 4.353047 3.768610 2.409316 9.945624 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169137 2.303219 7.766135 24 C 9.309883 7.570372 7.251773 1.377656 6.860268 25 C 10.640889 8.983586 8.579217 2.458635 5.385824 26 C 11.817109 10.045027 9.752158 3.743095 4.826384 27 C 13.052002 11.345062 10.983964 4.878479 3.505833 28 C 13.232553 11.694451 11.182897 5.072188 2.591202 29 C 12.202176 10.805756 10.184567 4.219985 3.506254 30 C 10.875086 9.433783 8.845840 2.835835 4.827425 31 C 14.591537 13.099019 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345486 14.520648 34 H 5.902483 4.280715 4.497703 4.100757 11.201975 35 H 7.461615 6.978962 6.604415 5.587463 11.057050 36 H 6.046035 4.896158 4.044030 2.566960 9.704900 37 H 10.040499 8.017501 8.055492 3.346295 7.734353 38 H 11.857098 9.960835 9.809823 4.102908 5.626899 39 H 13.959924 12.182702 11.890822 5.843226 3.488354 40 H 12.521301 11.278902 10.552418 4.848579 3.489119 41 H 10.100294 8.806527 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123709 43 H 4.151342 2.778080 2.083249 5.079794 12.381207 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719886 4.143916 2.696115 1.568246 0.000000 16 C 5.115315 5.056892 3.898078 2.589621 1.478261 17 C 5.832449 5.738387 4.983890 3.819808 2.449376 18 C 6.394705 5.870131 5.300774 4.368356 2.816526 19 C 5.872706 4.960467 4.503156 3.885031 2.437972 20 C 4.941528 3.921278 3.176177 2.672575 1.468644 21 C 5.499966 4.799819 2.594247 1.467274 1.580480 22 C 6.622863 6.176818 3.871145 2.617057 2.687349 23 C 8.502967 8.397653 6.064550 4.789326 4.902380 24 C 8.808652 8.382625 6.024778 4.833239 4.740567 25 C 10.211014 9.655025 7.301654 6.185092 5.972351 26 C 11.292110 10.882309 8.499733 7.339219 7.180917 27 C 12.584743 12.072595 9.697702 8.585132 8.354455 28 C 12.902696 12.175450 9.859664 8.844164 8.507147 29 C 11.977336 11.100028 8.855470 7.920877 7.522310 30 C 10.613428 9.796978 7.528757 6.552886 6.197238 31 C 14.299127 13.510747 11.216145 10.236596 9.862497 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054630 4.431402 34 H 5.195345 5.483966 4.174864 2.766702 2.218417 35 H 7.450242 6.917066 6.345494 5.378437 3.813960 36 H 5.972807 4.902190 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001916 5.728461 5.882161 38 H 11.217548 11.003622 8.618953 7.404099 7.349537 39 H 13.432455 13.013853 10.621751 9.482099 9.286615 40 H 12.407601 11.373427 9.224097 8.393345 7.923969 41 H 9.942219 8.981101 6.797804 5.919261 5.502435 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084232 3.662964 2.647668 22 C 3.118378 4.179782 4.712361 4.634720 3.879838 23 C 4.785096 5.671178 6.420945 6.698379 6.157609 24 C 4.861558 5.630325 6.081347 6.237296 5.773997 25 C 6.106593 6.701559 6.967115 7.141664 6.827682 26 C 7.154034 7.720942 8.096445 8.395849 8.117449 27 C 8.358964 8.824590 9.067597 9.361521 9.173719 28 C 8.657206 9.038016 9.059168 9.245298 9.129738 29 C 7.821900 8.191459 8.071217 8.128392 8.010752 30 C 6.520620 6.991279 6.967531 7.001174 6.781849 31 C 10.016614 10.325707 10.263538 10.451468 10.405251 32 H 5.662571 6.310544 6.998008 6.627916 5.797523 33 H 5.513405 6.102353 5.985118 4.898253 3.913937 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397463 4.404468 3.726554 2.718499 37 H 5.621055 6.457005 7.293889 7.672468 7.171126 38 H 7.189010 7.816423 8.373387 8.753912 8.425455 39 H 9.205915 9.663665 9.977373 10.338697 10.160378 40 H 8.326087 8.617605 8.320743 8.282745 8.231495 41 H 5.995378 6.455528 6.288905 6.172868 5.936943 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621363 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010430 6.458289 8.786857 8.609056 9.785824 34 H 2.952024 3.072496 4.321417 4.695981 6.030497 35 H 4.931574 5.375940 6.850086 6.427605 7.134253 36 H 1.084756 2.125643 4.475358 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207048 7.351560 43 H 3.058295 4.074052 6.035942 6.088347 7.362422 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643400 12.776008 11.401623 33 H 11.073969 12.194314 12.174837 11.023089 9.775337 34 H 6.935577 8.212508 8.681245 7.985631 6.665606 35 H 8.198880 9.057288 8.981835 8.026126 7.048421 36 H 6.270949 7.330044 7.305115 6.205924 4.916736 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632104 9.740515 9.747865 8.641026 7.374933 43 H 8.488633 9.694620 9.918440 8.981511 7.667496 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461619 4.166459 0.000000 34 H 10.071477 5.609849 6.085940 0.000000 35 H 10.100539 8.019541 6.977635 4.187812 0.000000 36 H 8.619192 6.900443 4.881777 3.961065 5.186525 37 H 6.628318 9.737200 9.759494 5.031797 7.667885 38 H 4.579089 11.772761 11.295613 6.810938 8.526408 39 H 2.673642 14.052290 13.176600 8.979855 9.941942 40 H 2.673776 13.254805 11.196073 8.609044 8.220225 41 H 4.593491 10.782646 8.885067 6.286994 6.419728 42 H 11.050433 5.198708 2.576512 4.789809 6.249700 43 H 11.273955 4.796799 3.545868 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514517 6.336644 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476496 8.882449 10.717452 8.887526 43 H 3.194805 6.906400 8.552363 10.579218 9.395706 41 42 43 41 H 0.000000 42 H 6.536420 0.000000 43 H 7.011070 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403360461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3309 1211. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 0.000000092 -0.000000498 2 9 0.000000631 0.000001938 -0.000000446 3 9 0.000001270 -0.000000132 0.000000648 4 8 -0.000000448 -0.000000014 -0.000000197 5 1 -0.000000395 0.000000095 -0.000000222 6 7 0.000000902 -0.000000142 0.000000495 7 7 0.000000011 -0.000000056 0.000000064 8 7 0.000000427 -0.000000420 0.000000350 9 7 -0.000000311 -0.000000208 -0.000000058 10 7 -0.000000721 -0.000000534 0.000000024 11 6 0.000000364 0.000000096 0.000000134 12 6 0.000000934 -0.000000407 0.000000604 13 6 0.000000258 -0.000000654 0.000000397 14 6 0.000000046 -0.000000176 0.000000065 15 6 0.000000562 0.000000281 0.000000184 16 6 0.000000339 0.000000896 -0.000000243 17 6 0.000000725 0.000001279 -0.000000199 18 6 0.000001330 0.000001408 0.000000119 19 6 0.000001505 0.000000613 0.000000469 20 6 0.000001157 0.000000431 0.000000326 21 6 0.000000090 -0.000000189 0.000000126 22 6 -0.000000322 -0.000000152 -0.000000085 23 6 -0.000001161 0.000000025 -0.000000555 24 6 -0.000000719 -0.000000170 -0.000000320 25 6 -0.000000715 -0.000000247 -0.000000261 26 6 -0.000001182 -0.000000157 -0.000000446 27 6 -0.000001126 -0.000000125 -0.000000435 28 6 -0.000000715 -0.000000373 -0.000000094 29 6 -0.000000320 -0.000000587 0.000000172 30 6 -0.000000256 -0.000000363 0.000000083 31 6 -0.000000563 -0.000000669 -0.000000415 32 1 0.000000194 0.000000344 -0.000000035 33 1 0.000001265 -0.000000644 0.000000852 34 1 -0.000000096 0.000000936 -0.000000435 35 1 0.000001511 0.000001567 0.000000151 36 1 0.000000374 -0.000000560 0.000000407 37 1 -0.000001558 0.000000155 -0.000000811 38 1 -0.000001527 -0.000000009 -0.000000751 39 1 -0.000001499 -0.000000159 -0.000000686 40 1 0.000000116 -0.000000674 0.000000310 41 1 0.000000098 -0.000000500 0.000000242 42 1 0.000000607 -0.000000838 0.000000626 43 1 -0.000000126 -0.000000998 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000055 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 DE= -1.23D-11 DEPred=-6.31D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00059 0.00164 0.00208 0.00359 0.00958 Eigenvalues --- 0.01206 0.01503 0.01544 0.01567 0.01822 Eigenvalues --- 0.01857 0.01937 0.01983 0.02046 0.02112 Eigenvalues --- 0.02127 0.02163 0.02172 0.02184 0.02216 Eigenvalues --- 0.02229 0.02235 0.02247 0.02249 0.02401 Eigenvalues --- 0.02453 0.02528 0.02583 0.02625 0.02633 Eigenvalues --- 0.02852 0.03693 0.04611 0.05314 0.05592 Eigenvalues --- 0.05763 0.05878 0.06624 0.06711 0.07549 Eigenvalues --- 0.07966 0.08551 0.09138 0.10100 0.12583 Eigenvalues --- 0.12993 0.14590 0.15836 0.15919 0.15948 Eigenvalues --- 0.15994 0.16003 0.16004 0.16020 0.16096 Eigenvalues --- 0.16678 0.17693 0.19766 0.20792 0.21305 Eigenvalues --- 0.22038 0.22508 0.22886 0.22957 0.23979 Eigenvalues --- 0.24255 0.24310 0.24399 0.24566 0.24992 Eigenvalues --- 0.25156 0.25865 0.26091 0.27125 0.28260 Eigenvalues --- 0.29377 0.29971 0.30680 0.31949 0.32346 Eigenvalues --- 0.33324 0.34206 0.34441 0.35020 0.35066 Eigenvalues --- 0.35270 0.35354 0.35404 0.35468 0.35475 Eigenvalues --- 0.35535 0.35617 0.35644 0.35839 0.35931 Eigenvalues --- 0.36003 0.36262 0.36899 0.40585 0.42270 Eigenvalues --- 0.42763 0.43840 0.44135 0.46058 0.46453 Eigenvalues --- 0.46950 0.48034 0.48376 0.49343 0.50172 Eigenvalues --- 0.51167 0.51574 0.52276 0.52878 0.53566 Eigenvalues --- 0.54355 0.56435 0.57125 0.59195 0.61118 Eigenvalues --- 0.65047 0.67708 1.33485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.30279925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34661 0.65339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96356 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 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1.79679 0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 -0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 -0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 -0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 -0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 0.00000 1.87383 A20 1.90501 0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 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0.00000 0.00001 3.04149 D55 -2.52228 0.00000 0.00000 0.00000 0.00001 -2.52227 D56 0.48997 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00001 0.00000 0.00001 1.18967 D58 -2.08128 0.00000 0.00000 0.00000 0.00001 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 0.00000 -0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 -0.00000 -0.00000 2.69707 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0.00000 0.00000 -0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 -0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D98 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D100 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.798969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734448 5.275616 7.319857 2 9 0 -1.123715 7.877781 3.771967 3 9 0 3.834762 9.718642 3.963113 4 8 0 3.139280 5.677171 4.877655 5 1 0 3.376048 5.429665 3.957817 6 7 0 5.317175 7.407691 0.969215 7 7 0 4.493998 6.002643 2.518423 8 7 0 4.996587 7.113327 3.109801 9 7 0 2.017307 7.547413 8.471933 10 7 0 -0.449384 9.374776 15.437094 11 6 0 4.706586 6.229371 1.236526 12 6 0 5.477590 7.936968 2.169236 13 6 0 4.934305 7.259647 4.554735 14 6 0 3.530825 6.986903 5.059491 15 6 0 2.381043 8.044354 4.920956 16 6 0 1.044950 7.519995 4.567175 17 6 0 0.091349 8.347384 4.105533 18 6 0 0.283924 9.777846 4.193005 19 6 0 1.559354 10.217592 4.182331 20 6 0 2.589797 9.395659 4.384942 21 6 0 3.040292 7.614705 6.291617 22 6 0 2.291249 6.927540 7.363599 23 6 0 1.091198 5.481705 8.896188 24 6 0 1.333757 6.743505 9.357612 25 6 0 0.942744 7.293562 10.668695 26 6 0 0.246015 6.522719 11.606146 27 6 0 -0.114155 7.052541 12.832155 28 6 0 0.220519 8.374473 13.142546 29 6 0 0.916239 9.154826 12.215214 30 6 0 1.271277 8.614230 10.991319 31 6 0 -0.150229 8.927975 14.412031 32 1 0 4.411137 5.520667 0.476181 33 1 0 5.924899 8.892569 2.399245 34 1 0 0.837909 6.466520 4.696116 35 1 0 -0.579228 10.398160 4.428338 36 1 0 3.647498 8.419843 6.691303 37 1 0 0.581985 4.666742 9.388053 38 1 0 -0.021256 5.496604 11.382655 39 1 0 -0.653689 6.447283 13.551184 40 1 0 1.175451 10.179294 12.456052 41 1 0 1.810127 9.212319 10.267600 42 1 0 5.279395 8.256008 4.810993 43 1 0 5.595636 6.521764 5.015352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951431 5.292617 0.000000 4 O 2.845901 4.923246 4.201615 0.000000 5 H 3.744582 5.125981 4.313441 0.981540 0.000000 6 N 7.596863 7.039990 4.062200 4.797273 4.075819 7 N 5.585468 6.053611 4.041085 2.739922 1.910490 8 N 5.634120 6.203302 2.977523 2.938953 2.485960 9 N 2.562880 5.662583 5.324175 4.204220 5.168006 10 N 9.352100 11.780107 12.252526 11.749577 12.726808 11 C 6.837410 6.567962 4.513243 4.002398 3.132935 12 C 6.900928 6.793340 3.015168 4.232010 3.728548 13 C 4.671335 6.139578 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959193 1.379046 1.913800 15 C 3.720043 3.692053 2.415368 2.486031 2.958762 16 C 3.617997 2.337407 3.603053 2.806887 3.189799 17 C 4.739980 1.344683 3.989207 4.125057 4.395924 18 C 5.670212 2.401868 3.558765 5.043545 5.340714 19 C 5.856437 3.583570 2.339762 4.857475 5.125917 20 C 5.130312 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874094 3.237231 2.400651 3.214616 22 C 1.743788 5.046262 4.662187 2.909038 3.875535 23 C 1.714952 6.074920 7.057903 4.514582 5.441576 24 C 2.543167 6.206866 6.648841 4.946413 5.920720 25 C 3.989188 7.223325 7.694778 6.401065 7.377735 26 C 4.705632 8.067633 9.028233 7.372823 8.335995 27 C 6.079492 9.153537 10.067867 8.703480 9.673114 28 C 6.767467 9.479526 9.956482 9.170770 10.148325 29 C 6.299385 8.779560 8.771137 8.418774 9.386804 30 C 4.984025 7.641818 7.562199 7.035100 8.002604 31 C 8.196991 10.735993 11.210941 10.596835 11.574256 32 H 7.352593 6.859503 5.487613 4.584222 3.633384 33 H 7.406393 7.252387 2.738020 4.923512 4.573564 34 H 3.017624 2.587214 4.482713 2.439741 2.839420 35 H 6.320952 2.660751 4.490154 6.026352 6.368009 36 H 3.733765 5.619682 3.027370 3.327139 4.060394 37 H 2.444654 6.690337 8.095198 5.282463 6.154373 38 H 4.431440 8.050341 9.367181 7.234405 8.165438 39 H 6.775355 9.894460 11.080573 9.497884 10.455000 40 H 7.123134 9.273428 8.911462 9.030938 9.981063 41 H 4.918592 7.251322 6.640938 6.581445 7.521565 42 H 5.267237 6.497881 2.223773 3.351856 3.512670 43 H 4.666091 6.966668 3.798410 2.601151 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149553 0.000000 10 N 15.698476 14.237288 13.665098 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200646 14.602478 13 C 3.608941 2.433207 1.453658 4.892457 12.324108 14 C 4.483131 2.890241 2.442484 3.774874 11.368318 15 C 4.964118 3.795435 3.314840 3.603983 10.971349 16 C 5.586576 4.289018 4.231401 4.024098 11.127820 17 C 6.166747 5.234505 5.155167 4.838876 11.390883 18 C 6.429936 5.897551 5.521068 5.127248 11.275183 19 C 5.686903 5.398751 4.754087 5.073486 11.463641 20 C 4.801853 4.315372 3.553542 4.521864 11.462422 21 C 5.792669 4.353045 3.768610 2.409317 9.945624 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247503 7.169137 2.303219 7.766135 24 C 9.309886 7.570371 7.251775 1.377656 6.860268 25 C 10.640892 8.983586 8.579219 2.458635 5.385824 26 C 11.817112 10.045026 9.752160 3.743095 4.826384 27 C 13.052005 11.345062 10.983968 4.878480 3.505833 28 C 13.232556 11.694451 11.182901 5.072188 2.591202 29 C 12.202180 10.805756 10.184572 4.219985 3.506254 30 C 10.875090 9.433784 8.845844 2.835835 4.827424 31 C 14.591541 13.099020 12.550819 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345493 14.520658 34 H 5.902492 4.280714 4.497706 4.100745 11.201951 35 H 7.461635 6.978966 6.604421 5.587434 11.056984 36 H 6.046037 4.896157 4.044030 2.566963 9.704906 37 H 10.040501 8.017499 8.055491 3.346295 7.734353 38 H 11.857101 9.960834 9.809825 4.102908 5.626899 39 H 13.959926 12.182701 11.890825 5.843226 3.488354 40 H 12.521305 11.278903 10.552424 4.848579 3.489119 41 H 10.100298 8.806527 8.111311 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123720 43 H 4.151341 2.778083 2.083250 5.079799 12.381223 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719887 4.143923 2.696114 1.568245 0.000000 16 C 5.115321 5.056903 3.898079 2.589621 1.478262 17 C 5.832460 5.738404 4.983892 3.819809 2.449376 18 C 6.394715 5.870148 5.300776 4.368356 2.816526 19 C 5.872711 4.960480 4.503156 3.885030 2.437971 20 C 4.941528 3.921285 3.176177 2.672575 1.468644 21 C 5.499967 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617057 2.687348 23 C 8.502967 8.397656 6.064549 4.789326 4.902380 24 C 8.808652 8.382628 6.024781 4.833239 4.740563 25 C 10.211015 9.655030 7.301659 6.185093 5.972344 26 C 11.292111 10.882313 8.499737 7.339219 7.180911 27 C 12.584744 12.072600 9.697708 8.585133 8.354447 28 C 12.902696 12.175456 9.859671 8.844165 8.507137 29 C 11.977337 11.100035 8.855479 7.920879 7.522300 30 C 10.613429 9.796984 7.528764 6.552887 6.197228 31 C 14.299127 13.510753 11.216153 10.236597 9.862485 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054634 4.431412 34 H 5.195350 5.483974 4.174865 2.766702 2.218418 35 H 7.450255 6.917084 6.345494 5.378435 3.813959 36 H 5.972808 4.902193 2.750791 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217548 11.003626 8.618956 7.404099 7.349532 39 H 13.432455 13.013857 10.621757 9.482099 9.286607 40 H 12.407602 11.373434 9.224107 8.393347 7.923957 41 H 9.942220 8.981107 6.797812 5.919263 5.502425 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638950 3.743267 4.084228 3.662961 2.647669 22 C 3.118373 4.179774 4.712352 4.634714 3.879838 23 C 4.785093 5.671171 6.420938 6.698375 6.157610 24 C 4.861546 5.630306 6.081327 6.237284 5.773994 25 C 6.106576 6.701531 6.967085 7.141644 6.827675 26 C 7.154017 7.720914 8.096416 8.395831 8.117443 27 C 8.358943 8.824556 9.067562 9.361498 9.173711 28 C 8.657182 9.037977 9.059126 9.245270 9.129728 29 C 7.821875 8.191418 8.071171 8.128363 8.010740 30 C 6.520597 6.991243 6.967491 7.001148 6.781839 31 C 10.016588 10.325664 10.263491 10.451438 10.405238 32 H 5.662576 6.310554 6.998018 6.627919 5.797522 33 H 5.513419 6.102373 5.985140 4.898271 3.913950 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397460 4.404463 3.726552 2.718502 37 H 5.621054 6.457001 7.293884 7.672465 7.171128 38 H 7.188997 7.816402 8.373365 8.753898 8.425451 39 H 9.205895 9.663632 9.977339 10.338675 10.160370 40 H 8.326060 8.617561 8.320693 8.282712 8.231481 41 H 5.995356 6.455492 6.288864 6.172840 5.936932 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680393 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010435 6.458294 8.786860 8.609061 9.785831 34 H 2.952024 3.072492 4.321414 4.695970 6.030481 35 H 4.931567 5.375928 6.850075 6.427578 7.134213 36 H 1.084756 2.125643 4.475358 3.908031 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207050 7.351566 43 H 3.058294 4.074052 6.035940 6.088351 7.362430 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643397 12.776006 11.401622 33 H 11.073976 12.194322 12.174847 11.023099 9.775347 34 H 6.935561 8.212490 8.681223 7.985609 6.665587 35 H 8.198841 9.057241 8.981778 8.026066 7.048368 36 H 6.270952 7.330048 7.305120 6.205930 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632109 9.740522 9.747873 8.641036 7.374941 43 H 8.488641 9.694631 9.918453 8.981525 7.667508 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461629 4.166459 0.000000 34 H 10.071454 5.609853 6.085951 0.000000 35 H 10.100476 8.019553 6.977657 4.187812 0.000000 36 H 8.619197 6.900443 4.881782 3.961065 5.186518 37 H 6.628317 9.737200 9.759497 5.031796 7.667877 38 H 4.579089 11.772760 11.295618 6.810926 8.526378 39 H 2.673642 14.052288 13.176608 8.979837 9.941896 40 H 2.673776 13.254803 11.196084 8.609021 8.220159 41 H 4.593491 10.782645 8.885077 6.286975 6.419674 42 H 11.050443 5.198708 2.576512 4.789808 6.249697 43 H 11.273970 4.796802 3.545863 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634294 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514523 6.336643 4.950947 4.298020 0.000000 41 H 4.098029 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882452 10.717458 8.887537 43 H 3.194802 6.906397 8.552367 10.579228 9.395722 41 42 43 41 H 0.000000 42 H 6.536429 0.000000 43 H 7.011082 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407106986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000014 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2229 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001029 0.000000127 -0.000000555 2 9 0.000000613 0.000001892 -0.000000512 3 9 0.000001267 -0.000000099 0.000000758 4 8 -0.000000457 -0.000000030 -0.000000177 5 1 -0.000000383 0.000000088 -0.000000234 6 7 0.000000845 -0.000000126 0.000000514 7 7 0.000000149 -0.000000145 0.000000080 8 7 0.000000423 -0.000000389 0.000000372 9 7 -0.000000207 -0.000000252 0.000000008 10 7 -0.000000608 -0.000000631 -0.000000097 11 6 0.000000414 0.000000103 0.000000121 12 6 0.000000841 -0.000000376 0.000000564 13 6 0.000000234 -0.000000671 0.000000365 14 6 0.000000143 -0.000000098 0.000000125 15 6 0.000000389 0.000000307 0.000000089 16 6 0.000000371 0.000000888 -0.000000155 17 6 0.000000766 0.000001393 -0.000000166 18 6 0.000001309 0.000001209 0.000000052 19 6 0.000001614 0.000000720 0.000000413 20 6 0.000001121 0.000000353 0.000000414 21 6 0.000000097 -0.000000230 0.000000161 22 6 -0.000000342 -0.000000175 -0.000000100 23 6 -0.000001207 0.000000059 -0.000000586 24 6 -0.000000715 -0.000000135 -0.000000297 25 6 -0.000000738 -0.000000225 -0.000000259 26 6 -0.000001200 -0.000000125 -0.000000532 27 6 -0.000001181 -0.000000301 -0.000000499 28 6 -0.000000655 -0.000000445 -0.000000194 29 6 -0.000000174 -0.000000509 0.000000059 30 6 -0.000000244 -0.000000434 0.000000040 31 6 -0.000000740 -0.000000440 0.000000017 32 1 0.000000225 0.000000324 -0.000000030 33 1 0.000001229 -0.000000624 0.000000851 34 1 -0.000000097 0.000000950 -0.000000423 35 1 0.000001486 0.000001599 0.000000068 36 1 0.000000354 -0.000000547 0.000000381 37 1 -0.000001565 0.000000158 -0.000000820 38 1 -0.000001563 0.000000021 -0.000000758 39 1 -0.000001527 -0.000000150 -0.000000658 40 1 0.000000159 -0.000000669 0.000000359 41 1 0.000000107 -0.000000510 0.000000261 42 1 0.000000602 -0.000000841 0.000000631 43 1 -0.000000126 -0.000001011 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000058 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 80 DE= 3.64D-12 DEPred=-1.80D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00183 0.00323 0.00359 0.00959 Eigenvalues --- 0.01203 0.01519 0.01544 0.01568 0.01826 Eigenvalues --- 0.01858 0.01944 0.01975 0.02047 0.02110 Eigenvalues --- 0.02125 0.02152 0.02171 0.02185 0.02216 Eigenvalues --- 0.02231 0.02235 0.02246 0.02249 0.02398 Eigenvalues --- 0.02450 0.02528 0.02593 0.02627 0.02683 Eigenvalues --- 0.02846 0.03692 0.04332 0.05320 0.05586 Eigenvalues --- 0.05754 0.05862 0.06593 0.06701 0.07557 Eigenvalues --- 0.08004 0.08486 0.09147 0.09973 0.12495 Eigenvalues --- 0.13129 0.14391 0.15844 0.15925 0.15954 Eigenvalues --- 0.15992 0.16003 0.16006 0.16021 0.16096 Eigenvalues --- 0.16674 0.17645 0.19740 0.20823 0.21281 Eigenvalues --- 0.22038 0.22506 0.22873 0.22960 0.23986 Eigenvalues --- 0.24213 0.24307 0.24404 0.24634 0.24993 Eigenvalues --- 0.25149 0.25835 0.26114 0.27183 0.28186 Eigenvalues --- 0.29338 0.29976 0.30790 0.31880 0.32376 Eigenvalues --- 0.33339 0.34184 0.34431 0.35017 0.35074 Eigenvalues --- 0.35252 0.35356 0.35406 0.35462 0.35476 Eigenvalues --- 0.35554 0.35611 0.35654 0.35840 0.35932 Eigenvalues --- 0.36006 0.36261 0.36859 0.40620 0.42290 Eigenvalues --- 0.42762 0.43606 0.44351 0.46049 0.46430 Eigenvalues --- 0.46945 0.47873 0.48339 0.49331 0.50210 Eigenvalues --- 0.51135 0.51707 0.52282 0.52983 0.53559 Eigenvalues --- 0.54431 0.56432 0.57141 0.59215 0.61127 Eigenvalues --- 0.65039 0.67501 1.34814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.88325609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68423 0.31577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 -0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 -0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.130532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734401 5.275633 7.319842 2 9 0 -1.123706 7.877763 3.771902 3 9 0 3.834760 9.718649 3.963129 4 8 0 3.139277 5.677176 4.877661 5 1 0 3.376057 5.429665 3.957828 6 7 0 5.317184 7.407692 0.969232 7 7 0 4.494024 6.002636 2.518442 8 7 0 4.996594 7.113330 3.109818 9 7 0 2.017292 7.547419 8.471934 10 7 0 -0.449322 9.374755 15.437129 11 6 0 4.706613 6.229363 1.236545 12 6 0 5.477586 7.936976 2.169251 13 6 0 4.934301 7.259654 4.554750 14 6 0 3.530817 6.986909 5.059496 15 6 0 2.381032 8.044356 4.920946 16 6 0 1.044946 7.519991 4.567149 17 6 0 0.091350 8.347373 4.105485 18 6 0 0.283917 9.777836 4.192951 19 6 0 1.559346 10.217589 4.182297 20 6 0 2.589787 9.395660 4.384932 21 6 0 3.040269 7.614714 6.291615 22 6 0 2.291223 6.927550 7.363594 23 6 0 1.091159 5.481720 8.896177 24 6 0 1.333737 6.743513 9.357610 25 6 0 0.942740 7.293564 10.668700 26 6 0 0.246013 6.522720 11.606152 27 6 0 -0.114140 7.052536 12.832169 28 6 0 0.220548 8.374463 13.142566 29 6 0 0.916264 9.154817 12.215232 30 6 0 1.271286 8.614227 10.991329 31 6 0 -0.150182 8.927959 14.412058 32 1 0 4.411178 5.520651 0.476202 33 1 0 5.924880 8.892584 2.399259 34 1 0 0.837907 6.466516 4.696092 35 1 0 -0.579242 10.398147 4.428262 36 1 0 3.647469 8.419856 6.691303 37 1 0 0.581938 4.666759 9.388038 38 1 0 -0.021267 5.496609 11.382658 39 1 0 -0.653671 6.447277 13.551200 40 1 0 1.175488 10.179282 12.456075 41 1 0 1.810134 9.212317 10.267609 42 1 0 5.279387 8.256017 4.811009 43 1 0 5.595629 6.521774 5.015374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246688 0.000000 3 F 5.951423 5.292620 0.000000 4 O 2.845903 4.923242 4.201616 0.000000 5 H 3.744584 5.125976 4.313447 0.981540 0.000000 6 N 7.596859 7.039957 4.062207 4.797268 4.075815 7 N 5.585472 6.053607 4.041102 2.739923 1.910491 8 N 5.634123 6.203289 2.977531 2.938952 2.485958 9 N 2.562880 5.662624 5.324167 4.204219 5.168006 10 N 9.352101 11.780208 12.252522 11.749574 12.726807 11 C 6.837408 6.567943 4.513259 4.002397 3.132934 12 C 6.900925 6.793310 3.015167 4.232005 3.728543 13 C 4.671342 6.139573 2.757837 2.414668 2.476550 14 C 3.356299 4.910815 2.959190 1.379046 1.913801 15 C 3.720035 3.692052 2.415367 2.486031 2.958764 16 C 3.617985 2.337407 3.603054 2.806885 3.189799 17 C 4.739968 1.344683 3.989209 4.125054 4.395922 18 C 5.670202 2.401867 3.558765 5.043543 5.340713 19 C 5.856429 3.583571 2.339762 4.857475 5.125919 20 C 5.130304 4.058307 1.353587 3.791022 4.065681 21 C 2.869468 4.874099 3.237222 2.400650 3.214616 22 C 1.743788 5.046276 4.662179 2.909037 3.875536 23 C 1.714952 6.074936 7.057895 4.514583 5.441577 24 C 2.543168 6.206907 6.648833 4.946412 5.920720 25 C 3.989188 7.223387 7.694772 6.401064 7.377735 26 C 4.705632 8.067698 9.028227 7.372822 8.335995 27 C 6.079493 9.153615 10.067862 8.703478 9.673114 28 C 6.767467 9.479614 9.956477 9.170768 10.148325 29 C 6.299385 8.779645 8.771131 8.418772 9.386803 30 C 4.984025 7.641891 7.562192 7.035098 8.002603 31 C 8.196991 10.736089 11.210936 10.596833 11.574255 32 H 7.352591 6.859487 5.487633 4.584221 3.633383 33 H 7.406389 7.252350 2.738005 4.923506 4.573559 34 H 3.017610 2.587213 4.482716 2.439740 2.839420 35 H 6.320944 2.660750 4.490154 6.026352 6.368008 36 H 3.733769 5.619687 3.027355 3.327138 4.060394 37 H 2.444654 6.690348 8.095189 5.282464 6.154374 38 H 4.431441 8.050396 9.367176 7.234405 8.165439 39 H 6.775356 9.894538 11.080568 9.497883 10.455000 40 H 7.123134 9.273519 8.911456 9.030935 9.981061 41 H 4.918592 7.251391 6.640930 6.581442 7.521564 42 H 5.267244 6.497879 2.223768 3.351855 3.512669 43 H 4.666104 6.966664 3.798407 2.601150 2.690280 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197521 6.630582 6.149550 0.000000 10 N 15.698470 14.237287 13.665088 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200638 14.602466 13 C 3.608941 2.433206 1.453658 4.892451 12.324090 14 C 4.483126 2.890245 2.442484 3.774873 11.368315 15 C 4.964109 3.795443 3.314840 3.603993 10.971370 16 C 5.586558 4.289021 4.231396 4.024122 11.127869 17 C 6.166719 5.234505 5.155157 4.838911 11.390961 18 C 6.429908 5.897552 5.521059 5.127285 11.275267 19 C 5.686884 5.398757 4.754084 5.073510 11.463697 20 C 4.801845 4.315382 3.553543 4.521873 11.462447 21 C 5.792664 4.353049 3.768610 2.409316 9.945623 22 C 7.090476 5.402157 5.044617 1.299112 8.870251 23 C 9.187225 7.247506 7.169137 2.303219 7.766136 24 C 9.309881 7.570373 7.251772 1.377656 6.860268 25 C 10.640887 8.983586 8.579214 2.458635 5.385824 26 C 11.817107 10.045027 9.752155 3.743095 4.826384 27 C 13.051999 11.345062 10.983961 4.878479 3.505833 28 C 13.232551 11.694450 11.182893 5.072188 2.591202 29 C 12.202174 10.805755 10.184563 4.219985 3.506254 30 C 10.875084 9.433784 8.845837 2.835835 4.827425 31 C 14.591535 13.099018 12.550810 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195923 33 H 2.149227 3.226973 2.128932 7.345481 14.520640 34 H 5.902476 4.280717 4.497701 4.100767 11.201995 35 H 7.461605 6.978966 6.604413 5.587480 11.057095 36 H 6.046034 4.896160 4.044031 2.566957 9.704895 37 H 10.040496 8.017502 8.055492 3.346295 7.734353 38 H 11.857096 9.960835 9.809821 4.102908 5.626899 39 H 13.959922 12.182701 11.890819 5.843226 3.488354 40 H 12.521299 11.278901 10.552414 4.848579 3.489119 41 H 10.100292 8.806527 8.111304 2.457488 5.644064 42 H 3.934505 3.309136 2.068757 4.954366 12.123700 43 H 4.151343 2.778077 2.083249 5.079788 12.381191 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611931 1.516220 0.000000 15 C 4.719888 4.143911 2.696115 1.568246 0.000000 16 C 5.115315 5.056885 3.898077 2.589621 1.478261 17 C 5.832447 5.738377 4.983889 3.819808 2.449376 18 C 6.394704 5.870121 5.300774 4.368356 2.816526 19 C 5.872707 4.960459 4.503156 3.885031 2.437973 20 C 4.941531 3.921273 3.176177 2.672575 1.468643 21 C 5.499966 4.799817 2.594247 1.467274 1.580480 22 C 6.622863 6.176816 3.871144 2.617057 2.687350 23 C 8.502966 8.397651 6.064550 4.789326 4.902380 24 C 8.808652 8.382622 6.024776 4.833238 4.740570 25 C 10.211014 9.655021 7.301650 6.185091 5.972357 26 C 11.292110 10.882305 8.499728 7.339218 7.180923 27 C 12.584743 12.072591 9.697696 8.585131 8.354462 28 C 12.902696 12.175445 9.859657 8.844163 8.507155 29 C 11.977337 11.100023 8.855464 7.920876 7.522318 30 C 10.613429 9.796973 7.528751 6.552885 6.197245 31 C 14.299127 13.510742 11.216137 10.236594 9.862505 32 H 1.080591 3.137240 4.464566 4.891987 5.499667 33 H 3.151004 1.079890 2.879905 4.054626 4.431394 34 H 5.195343 5.483958 4.174864 2.766702 2.218417 35 H 7.450241 6.917056 6.345494 5.378438 3.813960 36 H 5.972808 4.902189 2.750793 2.174797 2.208852 37 H 9.268307 9.315180 7.001917 5.728461 5.882161 38 H 11.217548 11.003619 8.618950 7.404098 7.349542 39 H 13.432455 13.013849 10.621746 9.482098 9.286622 40 H 12.407601 11.373422 9.224090 8.393343 7.923977 41 H 9.942219 8.981097 6.797798 5.919260 5.502441 42 H 4.148757 2.668324 1.085122 2.174828 2.908152 43 H 3.892995 3.180746 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743271 4.084234 3.662965 2.647668 22 C 3.118381 4.179787 4.712365 4.634722 3.879838 23 C 4.785099 5.671183 6.420949 6.698382 6.157609 24 C 4.861568 5.630339 6.081361 6.237304 5.774001 25 C 6.106607 6.701580 6.967136 7.141677 6.827688 26 C 7.154049 7.720964 8.096467 8.395863 8.117456 27 C 8.358981 8.824616 9.067624 9.361538 9.173727 28 C 8.657224 9.038045 9.059199 9.245318 9.129748 29 C 7.821918 8.191486 8.071246 8.128412 8.010761 30 C 6.520635 6.991303 6.967556 7.001190 6.781856 31 C 10.016634 10.325739 10.263571 10.451490 10.405261 32 H 5.662572 6.310545 6.998009 6.627920 5.797528 33 H 5.513394 6.102339 5.985103 4.898239 3.913927 34 H 1.081342 2.108029 3.394834 3.854220 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397464 4.404470 3.726555 2.718498 37 H 5.621057 6.457009 7.293892 7.672469 7.171126 38 H 7.189023 7.816443 8.373406 8.753924 8.425460 39 H 9.205932 9.663692 9.977400 10.338715 10.160386 40 H 8.326106 8.617633 8.320774 8.282766 8.231504 41 H 5.995392 6.455550 6.288929 6.172883 5.936949 42 H 4.304845 5.236587 5.258579 4.252264 2.951995 43 H 4.680391 5.870077 6.284314 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023561 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211310 4.269084 2.794623 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621363 5.702742 4.228292 32 H 6.331155 7.342327 9.050968 9.478684 10.911476 33 H 5.010425 6.458285 8.786853 8.609051 9.785819 34 H 2.952026 3.072499 4.321421 4.695991 6.030510 35 H 4.931577 5.375946 6.850092 6.427621 7.134279 36 H 1.084756 2.125642 4.475358 3.908027 4.940018 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207045 7.351556 43 H 3.058295 4.074051 6.035941 6.088342 7.362413 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247457 13.643402 12.776010 11.401625 33 H 11.073964 12.194308 12.174830 11.023082 9.775331 34 H 6.935592 8.212525 8.681263 7.985648 6.665621 35 H 8.198908 9.057323 8.981873 8.026164 7.048452 36 H 6.270946 7.330041 7.305110 6.205920 4.916732 37 H 2.911608 4.247175 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632100 9.740509 9.747858 8.641019 7.374927 43 H 8.488624 9.694609 9.918427 8.981499 7.667486 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461612 4.166459 0.000000 34 H 10.071496 5.609849 6.085930 0.000000 35 H 10.100581 8.019542 6.977620 4.187812 0.000000 36 H 8.619187 6.900444 4.881774 3.961066 5.186529 37 H 6.628318 9.737199 9.759491 5.031800 7.667890 38 H 4.579089 11.772762 11.295608 6.810952 8.526432 39 H 2.673641 14.052292 13.176594 8.979873 9.941977 40 H 2.673776 13.254807 11.196065 8.609061 8.220266 41 H 4.593491 10.782648 8.885061 6.287007 6.419758 42 H 11.050425 5.198708 2.576513 4.789809 6.249701 43 H 11.273941 4.796797 3.545872 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634290 2.242992 0.000000 39 H 8.333610 4.693494 2.450771 0.000000 40 H 6.514512 6.336644 4.950947 4.298020 0.000000 41 H 4.098019 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882445 10.717446 8.887518 43 H 3.194805 6.906401 8.552355 10.579207 9.395693 41 42 43 41 H 0.000000 42 H 6.536415 0.000000 43 H 7.011060 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202517 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4399782279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000030 0.000017 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3018 2883. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3217 2704. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000966 0.000000128 -0.000000479 2 9 0.000000632 0.000001913 -0.000000463 3 9 0.000001263 -0.000000113 0.000000688 4 8 -0.000000447 -0.000000008 -0.000000159 5 1 -0.000000387 0.000000098 -0.000000229 6 7 0.000000875 -0.000000145 0.000000469 7 7 0.000000064 -0.000000045 0.000000028 8 7 0.000000349 -0.000000388 0.000000292 9 7 -0.000000292 -0.000000257 -0.000000083 10 7 -0.000000643 -0.000000663 -0.000000245 11 6 0.000000343 0.000000047 0.000000135 12 6 0.000000999 -0.000000426 0.000000702 13 6 0.000000274 -0.000000668 0.000000462 14 6 0.000000024 -0.000000204 0.000000053 15 6 0.000000618 0.000000308 0.000000175 16 6 0.000000311 0.000000880 -0.000000223 17 6 0.000000729 0.000001420 -0.000000206 18 6 0.000001360 0.000001289 0.000000148 19 6 0.000001408 0.000000621 0.000000436 20 6 0.000001185 0.000000448 0.000000316 21 6 0.000000078 -0.000000238 0.000000150 22 6 -0.000000282 -0.000000097 -0.000000119 23 6 -0.000001138 0.000000029 -0.000000514 24 6 -0.000000755 -0.000000175 -0.000000313 25 6 -0.000000718 -0.000000254 -0.000000245 26 6 -0.000001177 -0.000000140 -0.000000482 27 6 -0.000001152 -0.000000223 -0.000000508 28 6 -0.000000705 -0.000000428 -0.000000174 29 6 -0.000000230 -0.000000547 0.000000094 30 6 -0.000000244 -0.000000397 0.000000068 31 6 -0.000000682 -0.000000439 0.000000048 32 1 0.000000202 0.000000352 -0.000000052 33 1 0.000001241 -0.000000630 0.000000836 34 1 -0.000000097 0.000000923 -0.000000421 35 1 0.000001527 0.000001581 0.000000114 36 1 0.000000371 -0.000000556 0.000000391 37 1 -0.000001579 0.000000145 -0.000000812 38 1 -0.000001566 -0.000000004 -0.000000762 39 1 -0.000001537 -0.000000161 -0.000000679 40 1 0.000000141 -0.000000658 0.000000331 41 1 0.000000111 -0.000000497 0.000000263 42 1 0.000000606 -0.000000837 0.000000622 43 1 -0.000000110 -0.000000987 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000653 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 0.000000035 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 81 DE= 1.46D-11 DEPred=-3.13D-11 R=-4.65D-01 Trust test=-4.65D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00039 0.00196 0.00231 0.00345 0.00969 Eigenvalues --- 0.01214 0.01516 0.01547 0.01568 0.01824 Eigenvalues --- 0.01858 0.01941 0.01981 0.02049 0.02113 Eigenvalues --- 0.02129 0.02168 0.02176 0.02184 0.02216 Eigenvalues --- 0.02228 0.02235 0.02246 0.02250 0.02406 Eigenvalues --- 0.02454 0.02529 0.02589 0.02631 0.02674 Eigenvalues --- 0.02864 0.03696 0.04461 0.05323 0.05597 Eigenvalues --- 0.05762 0.05881 0.06619 0.06713 0.07547 Eigenvalues --- 0.07980 0.08540 0.09135 0.10116 0.12586 Eigenvalues --- 0.12992 0.14499 0.15836 0.15915 0.15946 Eigenvalues --- 0.15996 0.16003 0.16006 0.16020 0.16095 Eigenvalues --- 0.16691 0.17711 0.19740 0.20772 0.21306 Eigenvalues --- 0.22038 0.22429 0.22882 0.22960 0.23980 Eigenvalues --- 0.24268 0.24320 0.24394 0.24567 0.24991 Eigenvalues --- 0.25155 0.25868 0.26111 0.27095 0.28237 Eigenvalues --- 0.29351 0.29958 0.30677 0.31982 0.32366 Eigenvalues --- 0.33316 0.34181 0.34434 0.35020 0.35067 Eigenvalues --- 0.35263 0.35354 0.35403 0.35469 0.35475 Eigenvalues --- 0.35535 0.35617 0.35640 0.35839 0.35929 Eigenvalues --- 0.36002 0.36265 0.36866 0.40619 0.42278 Eigenvalues --- 0.42764 0.43755 0.44224 0.46053 0.46425 Eigenvalues --- 0.46947 0.48004 0.48371 0.49358 0.50170 Eigenvalues --- 0.51204 0.51556 0.52272 0.52932 0.53598 Eigenvalues --- 0.54298 0.56420 0.57147 0.59207 0.61119 Eigenvalues --- 0.65045 0.67597 1.33196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.29548280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92511 0.07489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 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-0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.135500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734453 5.275616 7.319859 2 9 0 -1.123716 7.877764 3.771963 3 9 0 3.834753 9.718645 3.963110 4 8 0 3.139285 5.677173 4.877658 5 1 0 3.376055 5.429665 3.957820 6 7 0 5.317174 7.407693 0.969215 7 7 0 4.494004 6.002645 2.518426 8 7 0 4.996588 7.113332 3.109802 9 7 0 2.017306 7.547416 8.471933 10 7 0 -0.449377 9.374774 15.437098 11 6 0 4.706591 6.229371 1.236528 12 6 0 5.477587 7.936974 2.169235 13 6 0 4.934305 7.259654 4.554735 14 6 0 3.530826 6.986906 5.059491 15 6 0 2.381040 8.044353 4.920955 16 6 0 1.044949 7.519989 4.567174 17 6 0 0.091345 8.347372 4.105529 18 6 0 0.283915 9.777836 4.192999 19 6 0 1.559344 10.217586 4.182325 20 6 0 2.589789 9.395658 4.384938 21 6 0 3.040290 7.614708 6.291617 22 6 0 2.291250 6.927543 7.363600 23 6 0 1.091203 5.481706 8.896190 24 6 0 1.333758 6.743507 9.357613 25 6 0 0.942745 7.293563 10.668696 26 6 0 0.245989 6.522729 11.606134 27 6 0 -0.114178 7.052550 12.832145 28 6 0 0.220522 8.374473 13.142548 29 6 0 0.916267 9.154817 12.215227 30 6 0 1.271303 8.614222 10.991331 31 6 0 -0.150224 8.927973 14.412034 32 1 0 4.411145 5.520664 0.476184 33 1 0 5.924892 8.892576 2.399243 34 1 0 0.837912 6.466513 4.696116 35 1 0 -0.579240 10.398147 4.428329 36 1 0 3.647493 8.419849 6.691302 37 1 0 0.581994 4.666741 9.388057 38 1 0 -0.021304 5.496623 11.382634 39 1 0 -0.653733 6.447300 13.551165 40 1 0 1.175500 10.179278 12.456075 41 1 0 1.810173 9.212305 10.267621 42 1 0 5.279391 8.256017 4.810992 43 1 0 5.595638 6.521774 5.015354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951431 5.292617 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125981 4.313441 0.981540 0.000000 6 N 7.596863 7.039988 4.062200 4.797273 4.075819 7 N 5.585468 6.053611 4.041086 2.739922 1.910490 8 N 5.634120 6.203301 2.977524 2.938952 2.485960 9 N 2.562880 5.662585 5.324175 4.204220 5.168006 10 N 9.352100 11.780117 12.252527 11.749576 12.726808 11 C 6.837409 6.567961 4.513245 4.002398 3.132935 12 C 6.900927 6.793338 3.015168 4.232010 3.728547 13 C 4.671335 6.139578 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959193 1.379046 1.913800 15 C 3.720043 3.692053 2.415368 2.486032 2.958762 16 C 3.617996 2.337407 3.603053 2.806887 3.189799 17 C 4.739980 1.344683 3.989207 4.125056 4.395925 18 C 5.670212 2.401868 3.558765 5.043544 5.340714 19 C 5.856437 3.583570 2.339762 4.857474 5.125917 20 C 5.130312 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874095 3.237231 2.400651 3.214616 22 C 1.743788 5.046263 4.662187 2.909037 3.875535 23 C 1.714952 6.074921 7.057903 4.514582 5.441576 24 C 2.543167 6.206868 6.648841 4.946413 5.920720 25 C 3.989188 7.223329 7.694779 6.401065 7.377735 26 C 4.705632 8.067618 9.028230 7.372824 8.335995 27 C 6.079492 9.153527 10.067865 8.703480 9.673114 28 C 6.767466 9.479534 9.956483 9.170770 10.148325 29 C 6.299385 8.779585 8.771141 8.418773 9.386804 30 C 4.984024 7.641843 7.562203 7.035099 8.002603 31 C 8.196991 10.736002 11.210942 10.596835 11.574255 32 H 7.352592 6.859502 5.487615 4.584222 3.633384 33 H 7.406392 7.252385 2.738020 4.923512 4.573564 34 H 3.017623 2.587214 4.482713 2.439741 2.839420 35 H 6.320952 2.660752 4.490154 6.026352 6.368010 36 H 3.733766 5.619683 3.027370 3.327139 4.060394 37 H 2.444654 6.690339 8.095198 5.282463 6.154373 38 H 4.431440 8.050308 9.367176 7.234406 8.165439 39 H 6.775355 9.894438 11.080569 9.497884 10.455000 40 H 7.123134 9.273466 8.911469 9.030937 9.981062 41 H 4.918592 7.251363 6.640946 6.581444 7.521564 42 H 5.267237 6.497880 2.223773 3.351856 3.512670 43 H 4.666092 6.966668 3.798409 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149553 0.000000 10 N 15.698476 14.237288 13.665097 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200646 14.602478 13 C 3.608941 2.433207 1.453658 4.892457 12.324106 14 C 4.483131 2.890242 2.442485 3.774874 11.368318 15 C 4.964118 3.795436 3.314840 3.603983 10.971351 16 C 5.586576 4.289019 4.231401 4.024099 11.127825 17 C 6.166746 5.234505 5.155166 4.838878 11.390891 18 C 6.429934 5.897551 5.521067 5.127251 11.275192 19 C 5.686902 5.398751 4.754087 5.073488 11.463648 20 C 4.801853 4.315372 3.553543 4.521865 11.462426 21 C 5.792669 4.353045 3.768610 2.409317 9.945624 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169136 2.303219 7.766135 24 C 9.309886 7.570371 7.251775 1.377656 6.860268 25 C 10.640892 8.983586 8.579219 2.458635 5.385824 26 C 11.817112 10.045027 9.752162 3.743095 4.826384 27 C 13.052004 11.345063 10.983969 4.878479 3.505833 28 C 13.232556 11.694451 11.182901 5.072188 2.591202 29 C 12.202180 10.805755 10.184569 4.219985 3.506254 30 C 10.875090 9.433783 8.845842 2.835835 4.827424 31 C 14.591541 13.099019 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226972 2.128932 7.345493 14.520658 34 H 5.902492 4.280715 4.497706 4.100746 11.201955 35 H 7.461634 6.978966 6.604421 5.587437 11.056995 36 H 6.046037 4.896157 4.044031 2.566963 9.704905 37 H 10.040500 8.017499 8.055491 3.346295 7.734352 38 H 11.857100 9.960836 9.809828 4.102908 5.626899 39 H 13.959926 12.182702 11.890827 5.843226 3.488354 40 H 12.521306 11.278901 10.552420 4.848579 3.489119 41 H 10.100298 8.806525 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123718 43 H 4.151341 2.778083 2.083249 5.079798 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719888 4.143922 2.696114 1.568245 0.000000 16 C 5.115321 5.056903 3.898079 2.589621 1.478262 17 C 5.832460 5.738402 4.983892 3.819809 2.449376 18 C 6.394715 5.870147 5.300776 4.368356 2.816526 19 C 5.872711 4.960479 4.503156 3.885030 2.437971 20 C 4.941528 3.921285 3.176177 2.672575 1.468644 21 C 5.499967 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871144 2.617057 2.687348 23 C 8.502967 8.397655 6.064549 4.789326 4.902380 24 C 8.808652 8.382628 6.024781 4.833239 4.740563 25 C 10.211015 9.655030 7.301658 6.185093 5.972345 26 C 11.292110 10.882314 8.499741 7.339220 7.180905 27 C 12.584743 12.072601 9.697710 8.585133 8.354443 28 C 12.902696 12.175456 9.859670 8.844165 8.507138 29 C 11.977337 11.100033 8.855473 7.920878 7.522306 30 C 10.613429 9.796982 7.528758 6.552887 6.197236 31 C 14.299127 13.510753 11.216151 10.236597 9.862487 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195350 5.483974 4.174865 2.766701 2.218418 35 H 7.450254 6.917082 6.345494 5.378435 3.813959 36 H 5.972808 4.902193 2.750791 2.174797 2.208852 37 H 9.268308 9.315183 7.001914 5.728460 5.882162 38 H 11.217547 11.003627 8.618964 7.404100 7.349522 39 H 13.432454 13.013859 10.621762 9.482100 9.286600 40 H 12.407602 11.373432 9.224098 8.393346 7.923968 41 H 9.942221 8.981104 6.797801 5.919262 5.502439 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743267 4.084229 3.662961 2.647670 22 C 3.118374 4.179775 4.712354 4.634715 3.879838 23 C 4.785093 5.671172 6.420939 6.698376 6.157611 24 C 4.861547 5.630307 6.081329 6.237285 5.773995 25 C 6.106577 6.701534 6.967089 7.141647 6.827676 26 C 7.154008 7.720902 8.096403 8.395822 8.117437 27 C 8.358937 8.824547 9.067553 9.361491 9.173707 28 C 8.657185 9.037983 9.059133 9.245275 9.129730 29 C 7.821888 8.191439 8.071194 8.128379 8.010749 30 C 6.520612 6.991265 6.967515 7.001165 6.781849 31 C 10.016592 10.325672 10.263500 10.451444 10.405241 32 H 5.662576 6.310554 6.998017 6.627920 5.797523 33 H 5.513417 6.102371 5.985138 4.898270 3.913948 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718502 37 H 5.621055 6.457003 7.293886 7.672466 7.171129 38 H 7.188977 7.816375 8.373339 8.753879 8.425439 39 H 9.205882 9.663615 9.977321 10.338662 10.160362 40 H 8.326081 8.617592 8.320728 8.282738 8.231496 41 H 5.995381 6.455528 6.288905 6.172871 5.936950 42 H 4.304845 5.236587 5.258577 4.252262 2.951993 43 H 4.680392 5.870080 6.284315 5.535760 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010434 6.458294 8.786860 8.609061 9.785831 34 H 2.952024 3.072492 4.321414 4.695971 6.030482 35 H 4.931568 5.375929 6.850077 6.427580 7.134217 36 H 1.084756 2.125643 4.475359 3.908031 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475072 6.207050 7.351565 43 H 3.058293 4.074051 6.035940 6.088350 7.362429 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643398 12.776007 11.401623 33 H 11.073977 12.194323 12.174846 11.023096 9.775344 34 H 6.935552 8.212483 8.681226 7.985621 6.665599 35 H 8.198826 9.057230 8.981786 8.026094 7.048396 36 H 6.270955 7.330050 7.305119 6.205927 4.916738 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632114 9.740525 9.747872 8.641030 7.374935 43 H 8.488648 9.694636 9.918450 8.981515 7.667497 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461628 4.166459 0.000000 34 H 10.071457 5.609853 6.085950 0.000000 35 H 10.100486 8.019553 6.977655 4.187812 0.000000 36 H 8.619196 6.900443 4.881781 3.961065 5.186519 37 H 6.628317 9.737199 9.759496 5.031797 7.667880 38 H 4.579089 11.772757 11.295621 6.810907 8.526346 39 H 2.673641 14.052286 13.176610 8.979825 9.941875 40 H 2.673776 13.254805 11.196080 8.609039 8.220202 41 H 4.593491 10.782647 8.885072 6.286996 6.419722 42 H 11.050441 5.198708 2.576512 4.789808 6.249697 43 H 11.273967 4.796801 3.545863 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634299 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514519 6.336643 4.950947 4.298020 0.000000 41 H 4.098022 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882460 10.717464 8.887528 43 H 3.194802 6.906397 8.552382 10.579237 9.395706 41 42 43 41 H 0.000000 42 H 6.536418 0.000000 43 H 7.011064 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406158163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000048 -0.000031 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2465 2408. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000983 0.000000210 -0.000000578 2 9 0.000000366 0.000001845 -0.000000579 3 9 0.000001322 -0.000000054 0.000000701 4 8 -0.000000453 -0.000000038 -0.000000126 5 1 -0.000000383 0.000000097 -0.000000272 6 7 0.000000817 -0.000000167 0.000000583 7 7 0.000000102 -0.000000239 0.000000065 8 7 0.000000441 -0.000000311 0.000000465 9 7 -0.000000139 -0.000000250 -0.000000088 10 7 -0.000000663 -0.000000539 0.000000106 11 6 0.000000439 0.000000170 0.000000018 12 6 0.000000871 -0.000000371 0.000000460 13 6 0.000000268 -0.000000698 0.000000420 14 6 0.000000132 0.000000050 0.000000111 15 6 0.000000050 0.000000121 -0.000000041 16 6 0.000000548 0.000000907 -0.000000083 17 6 0.000001149 0.000001265 -0.000000022 18 6 0.000001088 0.000001186 0.000000061 19 6 0.000001648 0.000001048 0.000000331 20 6 0.000001241 0.000000045 0.000000593 21 6 0.000000043 -0.000000281 0.000000223 22 6 -0.000000365 -0.000000177 -0.000000173 23 6 -0.000001259 -0.000000020 -0.000000643 24 6 -0.000000693 -0.000000091 -0.000000227 25 6 -0.000000738 -0.000000215 -0.000000242 26 6 -0.000001212 -0.000000162 -0.000000440 27 6 -0.000001099 -0.000000145 -0.000000436 28 6 -0.000000691 -0.000000386 -0.000000076 29 6 -0.000000323 -0.000000591 0.000000162 30 6 -0.000000265 -0.000000345 0.000000071 31 6 -0.000000608 -0.000000657 -0.000000471 32 1 0.000000235 0.000000327 -0.000000004 33 1 0.000001223 -0.000000636 0.000000857 34 1 -0.000000080 0.000001129 -0.000000445 35 1 0.000001484 0.000001613 0.000000064 36 1 0.000000363 -0.000000559 0.000000361 37 1 -0.000001573 0.000000139 -0.000000798 38 1 -0.000001512 -0.000000004 -0.000000745 39 1 -0.000001466 -0.000000172 -0.000000669 40 1 0.000000124 -0.000000676 0.000000314 41 1 0.000000071 -0.000000495 0.000000228 42 1 0.000000595 -0.000000862 0.000000625 43 1 -0.000000114 -0.000001012 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000079 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 82 DE= -1.36D-12 DEPred=-1.14D-11 R= 1.20D-01 Trust test= 1.20D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00060 0.00166 0.00296 0.00332 0.00946 Eigenvalues --- 0.01211 0.01500 0.01546 0.01571 0.01826 Eigenvalues --- 0.01858 0.01948 0.01979 0.02047 0.02112 Eigenvalues --- 0.02128 0.02153 0.02171 0.02186 0.02217 Eigenvalues --- 0.02229 0.02235 0.02249 0.02255 0.02396 Eigenvalues --- 0.02450 0.02529 0.02592 0.02631 0.02742 Eigenvalues --- 0.02834 0.03701 0.04479 0.05316 0.05600 Eigenvalues --- 0.05752 0.05858 0.06629 0.06707 0.07553 Eigenvalues --- 0.07968 0.08507 0.09146 0.10054 0.12519 Eigenvalues --- 0.13064 0.14378 0.15826 0.15917 0.15942 Eigenvalues --- 0.15996 0.16003 0.16007 0.16021 0.16104 Eigenvalues --- 0.16668 0.17672 0.19701 0.20789 0.21297 Eigenvalues --- 0.22034 0.22401 0.22874 0.22956 0.23982 Eigenvalues --- 0.24223 0.24303 0.24409 0.24577 0.24992 Eigenvalues --- 0.25161 0.25836 0.26101 0.27160 0.28229 Eigenvalues --- 0.29331 0.29985 0.30682 0.31955 0.32427 Eigenvalues --- 0.33336 0.34185 0.34438 0.35018 0.35079 Eigenvalues --- 0.35242 0.35356 0.35407 0.35465 0.35476 Eigenvalues --- 0.35524 0.35613 0.35645 0.35840 0.35931 Eigenvalues --- 0.36003 0.36266 0.36849 0.40605 0.42272 Eigenvalues --- 0.42761 0.43536 0.44059 0.46052 0.46482 Eigenvalues --- 0.46945 0.47931 0.48334 0.49327 0.50251 Eigenvalues --- 0.51188 0.51636 0.52320 0.52894 0.53526 Eigenvalues --- 0.54375 0.56438 0.57119 0.59204 0.61095 Eigenvalues --- 0.65045 0.67513 1.35782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.30133323D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.95413439D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014995 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 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53140 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 -0.00000 0.00000 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2.10159 A63 2.07287 0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00001 -0.00001 3.12508 D3 -0.00778 0.00000 0.00000 -0.00000 -0.00000 -0.00779 D4 3.14014 0.00000 0.00000 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-2.56365 D41 2.45020 -0.00000 0.00000 0.00000 0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10062 0.00000 0.00000 -0.00000 -0.00000 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21151 D47 -2.85202 0.00000 0.00000 -0.00000 -0.00000 -2.85202 D48 0.30402 0.00000 0.00000 -0.00000 -0.00000 0.30402 D49 -0.25663 0.00000 0.00000 0.00000 0.00000 -0.25663 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02925 D54 3.04149 -0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18967 -0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 -0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21533 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31323 D62 -0.03842 0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09037 -0.00000 0.00000 0.00001 0.00001 -0.09036 D76 3.02406 -0.00000 0.00000 0.00000 0.00000 3.02406 D77 1.24879 -0.00000 0.00000 0.00001 0.00001 1.24879 D78 -1.91997 -0.00000 0.00000 0.00000 0.00000 -1.91997 D79 -2.68707 0.00000 0.00000 0.00001 0.00001 -2.68706 D80 0.42736 -0.00000 0.00000 0.00000 0.00000 0.42736 D81 0.00528 0.00000 0.00000 0.00001 0.00001 0.00529 D82 -3.13558 0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13987 -0.00000 0.00000 0.00003 0.00003 3.13989 D84 -0.00100 0.00000 0.00000 0.00002 0.00002 -0.00098 D85 3.14027 0.00000 0.00000 0.00025 0.00025 3.14052 D86 -0.00134 0.00000 0.00000 0.00025 0.00025 -0.00109 D87 -0.00209 0.00000 0.00000 0.00026 0.00026 -0.00183 D88 3.13949 0.00000 0.00000 0.00026 0.00026 3.13975 D89 -3.14154 -0.00000 0.00000 0.00001 0.00001 -3.14153 D90 0.00015 -0.00000 0.00000 0.00003 0.00003 0.00018 D91 0.00006 -0.00000 0.00000 0.00001 0.00001 0.00007 D92 -3.14143 0.00000 0.00000 0.00003 0.00003 -3.14140 D93 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D94 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D95 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D96 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D97 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 -0.00000 0.00000 -0.00002 -0.00002 3.14126 D100 -0.00021 -0.00000 0.00000 -0.00001 -0.00001 -0.00022 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D104 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D105 0.00011 -0.00000 0.00000 0.00001 0.00001 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000837 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-1.113919D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734390 5.275620 7.319832 2 9 0 -1.123697 7.877921 3.771969 3 9 0 3.834836 9.718627 3.963140 4 8 0 3.139231 5.677167 4.877634 5 1 0 3.376008 5.429658 3.957799 6 7 0 5.317166 7.407661 0.969218 7 7 0 4.493988 6.002606 2.518420 8 7 0 4.996586 7.113284 3.109804 9 7 0 2.017305 7.547399 8.471933 10 7 0 -0.449409 9.374776 15.437082 11 6 0 4.706572 6.229342 1.236524 12 6 0 5.477587 7.936929 2.169241 13 6 0 4.934304 7.259594 4.554738 14 6 0 3.530814 6.986884 5.059487 15 6 0 2.381066 8.044372 4.920963 16 6 0 1.044957 7.520059 4.567175 17 6 0 0.091381 8.347482 4.105542 18 6 0 0.284000 9.777938 4.193031 19 6 0 1.559444 10.217645 4.182364 20 6 0 2.589860 9.395677 4.384966 21 6 0 3.040299 7.614686 6.291620 22 6 0 2.291232 6.927531 7.363592 23 6 0 1.091148 5.481709 8.896166 24 6 0 1.333740 6.743497 9.357605 25 6 0 0.942736 7.293551 10.668692 26 6 0 0.246222 6.522631 11.606240 27 6 0 -0.113953 7.052455 12.832247 28 6 0 0.220503 8.374466 13.142539 29 6 0 0.916015 9.154892 12.215114 30 6 0 1.271059 8.614294 10.991221 31 6 0 -0.150250 8.927969 14.412021 32 1 0 4.411116 5.520643 0.476175 33 1 0 5.924904 8.892525 2.399256 34 1 0 0.837884 6.466588 4.696102 35 1 0 -0.579134 10.398275 4.428367 36 1 0 3.647528 8.419800 6.691318 37 1 0 0.581897 4.666759 9.388015 38 1 0 -0.020861 5.496449 11.382834 39 1 0 -0.653317 6.447137 13.551352 40 1 0 1.175061 10.179421 12.455877 41 1 0 1.809749 9.212441 10.267430 42 1 0 5.279420 8.255943 4.811006 43 1 0 5.595613 6.521689 5.015350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246710 0.000000 3 F 5.951433 5.292616 0.000000 4 O 2.845900 4.923247 4.201615 0.000000 5 H 3.744584 5.125999 4.313445 0.981540 0.000000 6 N 7.596853 7.039976 4.062196 4.797262 4.075807 7 N 5.585468 6.053641 4.041102 2.739921 1.910487 8 N 5.634116 6.203305 2.977526 2.938950 2.485953 9 N 2.562880 5.662579 5.324177 4.204221 5.168008 10 N 9.352101 11.780072 12.252523 11.749579 12.726811 11 C 6.837404 6.567977 4.513255 4.002391 3.132927 12 C 6.900919 6.793318 3.015154 4.232001 3.728536 13 C 4.671332 6.139578 2.757836 2.414669 2.476547 14 C 3.356296 4.910817 2.959194 1.379046 1.913801 15 C 3.720047 3.692052 2.415367 2.486032 2.958771 16 C 3.618003 2.337408 3.603052 2.806888 3.189815 17 C 4.739987 1.344683 3.989207 4.125057 4.395941 18 C 5.670219 2.401868 3.558764 5.043546 5.340729 19 C 5.856443 3.583571 2.339762 4.857476 5.125930 20 C 5.130315 4.058306 1.353587 3.791022 4.065686 21 C 2.869468 4.874094 3.237232 2.400652 3.214618 22 C 1.743788 5.046260 4.662188 2.909038 3.875538 23 C 1.714952 6.074929 7.057906 4.514582 5.441577 24 C 2.543168 6.206871 6.648844 4.946413 5.920722 25 C 3.989188 7.223325 7.694781 6.401066 7.377737 26 C 4.705632 8.067793 9.028262 7.372818 8.335994 27 C 6.079493 9.153667 10.067892 8.703476 9.673114 28 C 6.767467 9.479505 9.956482 9.170772 10.148328 29 C 6.299386 8.779394 8.771110 8.418781 9.386809 30 C 4.984026 7.641642 7.562170 7.035107 8.002609 31 C 8.196991 10.735963 11.210939 10.596837 11.574258 32 H 7.352587 6.859531 5.487630 4.584215 3.633377 33 H 7.406380 7.252346 2.737985 4.923501 4.573551 34 H 3.017630 2.587215 4.482712 2.439741 2.839435 35 H 6.320962 2.660749 4.490155 6.026354 6.368025 36 H 3.733764 5.619682 3.027374 3.327140 4.060394 37 H 2.444654 6.690335 8.095199 5.282463 6.154374 38 H 4.431440 8.050647 9.367232 7.234395 8.165435 39 H 6.775355 9.894682 11.080612 9.497877 10.454998 40 H 7.123135 9.273157 8.911414 9.030948 9.981069 41 H 4.918595 7.251004 6.640879 6.581459 7.521574 42 H 5.267236 6.497877 2.223768 3.351856 3.512667 43 H 4.666087 6.966670 3.798407 2.601154 2.690278 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197520 6.630585 6.149553 0.000000 10 N 15.698472 14.237294 13.665102 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339557 7.200639 14.602475 13 C 3.608942 2.433205 1.453658 4.892456 12.324114 14 C 4.483125 2.890247 2.442485 3.774874 11.368319 15 C 4.964109 3.795453 3.314841 3.603983 10.971341 16 C 5.586564 4.289041 4.231403 4.024095 11.127802 17 C 6.166735 5.234534 5.155170 4.838872 11.390855 18 C 6.429925 5.897580 5.521072 5.127246 11.275155 19 C 5.686897 5.398778 4.754092 5.073485 11.463620 20 C 4.801847 4.315393 3.553546 4.521864 11.462411 21 C 5.792663 4.353051 3.768610 2.409317 9.945625 22 C 7.090474 5.402158 5.044617 1.299112 8.870251 23 C 9.187220 7.247503 7.169133 2.303219 7.766136 24 C 9.309879 7.570373 7.251773 1.377656 6.860268 25 C 10.640886 8.983589 8.579219 2.458636 5.385825 26 C 11.817106 10.045019 9.752141 3.743096 4.826385 27 C 13.051999 11.345058 10.983953 4.878480 3.505834 28 C 13.232552 11.694456 11.182903 5.072189 2.591202 29 C 12.202177 10.805770 10.184591 4.219985 3.506253 30 C 10.875086 9.433798 8.845865 2.835835 4.827424 31 C 14.591536 13.099025 12.550822 6.472165 1.157533 32 H 2.150547 2.099980 3.132934 8.588958 16.195918 33 H 2.149227 3.226972 2.128932 7.345481 14.520652 34 H 5.902478 4.280732 4.497706 4.100742 11.201935 35 H 7.461625 6.978995 6.604425 5.587434 11.056952 36 H 6.046036 4.896162 4.044032 2.566963 9.704909 37 H 10.040491 8.017498 8.055489 3.346295 7.734353 38 H 11.857093 9.960818 9.809789 4.102909 5.626900 39 H 13.959920 12.182690 11.890799 5.843227 3.488356 40 H 12.521303 11.278923 10.552456 4.848579 3.489118 41 H 10.100295 8.806551 8.111351 2.457490 5.644063 42 H 3.934507 3.309136 2.068757 4.954374 12.123727 43 H 4.151345 2.778073 2.083248 5.079797 12.381232 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481928 2.538608 0.000000 14 C 4.070789 3.611930 1.516221 0.000000 15 C 4.719895 4.143907 2.696112 1.568246 0.000000 16 C 5.115331 5.056885 3.898079 2.589621 1.478262 17 C 5.832475 5.738382 4.983892 3.819809 2.449376 18 C 6.394733 5.870127 5.300775 4.368356 2.816526 19 C 5.872730 4.960461 4.503155 3.885031 2.437971 20 C 4.941541 3.921269 3.176175 2.672575 1.468643 21 C 5.499968 4.799815 2.594245 1.467274 1.580481 22 C 6.622862 6.176814 3.871144 2.617057 2.687349 23 C 8.502962 8.397647 6.064546 4.789324 4.902384 24 C 8.808650 8.382621 6.024778 4.833238 4.740566 25 C 10.211014 9.655023 7.301658 6.185093 5.972346 26 C 11.292110 10.882296 8.499700 7.339213 7.180960 27 C 12.584744 12.072585 9.697678 8.585128 8.354486 28 C 12.902696 12.175452 9.859675 8.844166 8.507133 29 C 11.977337 11.100042 8.855516 7.920885 7.522251 30 C 10.613429 9.796991 7.528804 6.552894 6.197174 31 C 14.299127 13.510750 11.216158 10.236598 9.862479 32 H 1.080591 3.137239 4.464565 4.891987 5.499677 33 H 3.151004 1.079890 2.879905 4.054622 4.431383 34 H 5.195355 5.483956 4.174865 2.766700 2.218417 35 H 7.450272 6.917062 6.345493 5.378437 3.813960 36 H 5.972811 4.902190 2.750790 2.174798 2.208853 37 H 9.268302 9.315175 7.001914 5.728459 5.882162 38 H 11.217547 11.003598 8.618889 7.404087 7.349622 39 H 13.432455 13.013836 10.621707 9.482091 9.286671 40 H 12.407601 11.373450 9.224169 8.393357 7.923875 41 H 9.942220 8.981127 6.797890 5.919277 5.502318 42 H 4.148758 2.668325 1.085122 2.174828 2.908146 43 H 3.892992 3.180750 1.092702 2.117014 3.558200 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446016 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436774 2.723818 2.345198 1.333580 0.000000 21 C 2.638950 3.743266 4.084228 3.662961 2.647669 22 C 3.118372 4.179772 4.712352 4.634714 3.879837 23 C 4.785098 5.671178 6.420946 6.698382 6.157614 24 C 4.861550 5.630310 6.081333 6.237288 5.773997 25 C 6.106576 6.701531 6.967087 7.141646 6.827677 26 C 7.154109 7.721044 8.096550 8.395928 8.117502 27 C 8.359015 8.824661 9.067673 9.361579 9.173759 28 C 8.657171 9.037960 9.059110 9.245259 9.129722 29 C 7.821782 8.191281 8.071025 8.128253 8.010677 30 C 6.520494 6.991095 6.967334 7.001031 6.781770 31 C 10.016572 10.325641 10.263468 10.451421 10.405229 32 H 5.662594 6.310580 6.998047 6.627948 5.797542 33 H 5.513385 6.102333 5.985096 4.898230 3.913914 34 H 1.081342 2.108029 3.394835 3.854219 3.427212 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477772 4.397460 4.404464 3.726552 2.718503 37 H 5.621054 6.457000 7.293885 7.672466 7.171128 38 H 7.189170 7.816647 8.373611 8.754075 8.425557 39 H 9.206016 9.663809 9.977524 10.338809 10.160449 40 H 8.325908 8.617334 8.320445 8.282525 8.231374 41 H 5.995163 6.455216 6.288563 6.172610 5.936796 42 H 4.304842 5.236584 5.258572 4.252256 2.951988 43 H 4.680393 5.870080 6.284314 5.535758 4.206155 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424744 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727163 3.023561 2.507555 1.399445 27 C 7.283214 5.975509 4.405933 3.776824 2.419853 28 C 7.447389 6.306962 5.211310 4.269084 2.794623 29 C 6.478626 5.512678 4.953621 3.762270 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331157 7.342326 9.050963 9.478682 10.911474 33 H 5.010421 6.458282 8.786848 8.609049 9.785821 34 H 2.952023 3.072490 4.321420 4.695974 6.030481 35 H 4.931569 5.375929 6.850086 6.427587 7.134217 36 H 1.084756 2.125643 4.475356 3.908030 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944549 38 H 6.306987 4.852636 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932174 6.144264 5.894665 4.629258 3.402388 41 H 4.458042 3.726247 4.039198 2.673958 2.143563 42 H 2.759909 4.148451 6.475070 6.207049 7.351566 43 H 3.058291 4.074050 6.035934 6.088345 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452459 1.433670 2.452513 3.717578 32 H 11.925965 13.247460 13.643398 12.776000 11.401615 33 H 11.073950 12.194300 12.174839 11.023106 9.775354 34 H 6.935648 8.212557 8.681213 7.985526 6.665494 35 H 8.199005 9.057378 8.981760 8.025889 7.048181 36 H 6.270932 7.330032 7.305122 6.205952 4.916767 37 H 2.911607 4.247174 5.289058 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145705 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632072 9.740491 9.747879 8.641078 7.374987 43 H 8.488570 9.694573 9.918457 8.981592 7.667581 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071440 5.609864 6.085921 0.000000 35 H 10.100450 8.019582 6.977613 4.187813 0.000000 36 H 8.619200 6.900448 4.881773 3.961064 5.186520 37 H 6.628317 9.737193 9.759486 5.031796 7.667879 38 H 4.579088 11.772774 11.295580 6.811094 8.526674 39 H 2.673641 14.052299 13.176576 8.979951 9.942125 40 H 2.673777 13.254791 11.196103 8.608886 8.219855 41 H 4.593490 10.782632 8.885101 6.286806 6.419316 42 H 11.050450 5.198709 2.576513 4.789805 6.249693 43 H 11.273977 4.796794 3.545876 4.768747 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634258 2.242990 0.000000 39 H 8.333591 4.693492 2.450771 0.000000 40 H 6.514560 6.336643 4.950947 4.298020 0.000000 41 H 4.098084 4.790012 4.289972 4.949520 2.475313 42 H 2.495094 7.476495 8.882383 10.717407 8.887608 43 H 3.194797 6.906397 8.552237 10.579131 9.395835 41 42 43 41 H 0.000000 42 H 6.536519 0.000000 43 H 7.011224 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202529 0.0637676 0.0616414 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409492568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000196 0.000148 -0.000097 Rot= 1.000000 -0.000003 0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 389. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 389. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2465 2408. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000963 0.000000248 -0.000000563 2 9 0.000000457 0.000001795 -0.000000520 3 9 0.000000965 -0.000000089 0.000000837 4 8 -0.000000573 -0.000000243 0.000000195 5 1 -0.000000422 0.000000145 -0.000000434 6 7 0.000000750 -0.000000348 0.000000447 7 7 0.000000196 -0.000000066 -0.000000011 8 7 0.000000206 -0.000000358 0.000000189 9 7 -0.000000375 -0.000000350 -0.000000028 10 7 -0.000000378 -0.000001220 -0.000001307 11 6 0.000000323 0.000000143 0.000000005 12 6 0.000001156 -0.000000456 0.000001070 13 6 0.000000243 -0.000000883 0.000000577 14 6 0.000000664 0.000000576 -0.000000204 15 6 0.000000015 -0.000000149 0.000000263 16 6 0.000000535 0.000000791 -0.000000175 17 6 0.000000884 0.000001866 -0.000000199 18 6 0.000001169 0.000000901 0.000000128 19 6 0.000001558 0.000000513 0.000000354 20 6 0.000001631 0.000000897 0.000000221 21 6 -0.000000245 -0.000000453 0.000000297 22 6 -0.000000162 -0.000000169 -0.000000116 23 6 -0.000001164 0.000000087 -0.000000393 24 6 -0.000000705 -0.000000106 -0.000000360 25 6 -0.000000742 -0.000000217 -0.000000240 26 6 -0.000001137 -0.000000057 -0.000000457 27 6 -0.000001124 -0.000000311 -0.000000753 28 6 -0.000000752 -0.000000555 -0.000000215 29 6 -0.000000182 -0.000000627 0.000000009 30 6 -0.000000251 -0.000000461 0.000000010 31 6 -0.000000957 0.000000355 0.000001373 32 1 0.000000222 0.000000354 -0.000000105 33 1 0.000001236 -0.000000564 0.000000724 34 1 -0.000000152 0.000000901 -0.000000375 35 1 0.000001548 0.000001688 0.000000136 36 1 0.000000416 -0.000000478 0.000000261 37 1 -0.000001580 0.000000084 -0.000000844 38 1 -0.000001590 -0.000000013 -0.000000781 39 1 -0.000001595 -0.000000165 -0.000000631 40 1 0.000000174 -0.000000617 0.000000380 41 1 0.000000141 -0.000000502 0.000000288 42 1 0.000000609 -0.000000871 0.000000617 43 1 -0.000000049 -0.000001019 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001403 RMS 0.000000135 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 83 DE= 6.23D-11 DEPred=-1.11D-10 R=-5.59D-01 Trust test=-5.59D-01 RLast= 5.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00045 0.00195 0.00218 0.00349 0.00985 Eigenvalues --- 0.01197 0.01530 0.01540 0.01578 0.01824 Eigenvalues --- 0.01860 0.01941 0.01981 0.02048 0.02115 Eigenvalues --- 0.02130 0.02166 0.02177 0.02184 0.02217 Eigenvalues --- 0.02228 0.02235 0.02247 0.02255 0.02411 Eigenvalues --- 0.02455 0.02531 0.02590 0.02628 0.02701 Eigenvalues --- 0.02848 0.03685 0.04432 0.05337 0.05582 Eigenvalues --- 0.05755 0.05873 0.06594 0.06706 0.07549 Eigenvalues --- 0.07997 0.08499 0.09153 0.10036 0.12584 Eigenvalues --- 0.13017 0.14521 0.15855 0.15925 0.15956 Eigenvalues --- 0.15994 0.16004 0.16009 0.16021 0.16096 Eigenvalues --- 0.16678 0.17668 0.19740 0.20851 0.21323 Eigenvalues --- 0.22038 0.22543 0.22877 0.22970 0.23988 Eigenvalues --- 0.24235 0.24353 0.24412 0.24624 0.24993 Eigenvalues --- 0.25161 0.25857 0.26134 0.27102 0.28226 Eigenvalues --- 0.29282 0.29944 0.30709 0.31915 0.32366 Eigenvalues --- 0.33328 0.34204 0.34424 0.35020 0.35073 Eigenvalues --- 0.35244 0.35356 0.35401 0.35467 0.35476 Eigenvalues --- 0.35540 0.35615 0.35636 0.35847 0.35929 Eigenvalues --- 0.36004 0.36267 0.36869 0.40649 0.42289 Eigenvalues --- 0.42765 0.43918 0.44187 0.46056 0.46400 Eigenvalues --- 0.46947 0.47916 0.48354 0.49331 0.50192 Eigenvalues --- 0.51184 0.51589 0.52295 0.52994 0.53653 Eigenvalues --- 0.54319 0.56433 0.57245 0.59197 0.61121 Eigenvalues --- 0.65041 0.67618 1.34288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.29978214D-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: 0.57467 0.42533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49695 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53140 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45497 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-0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-6.922012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734373 5.275635 7.319832 2 9 0 -1.123695 7.877823 3.771896 3 9 0 3.834797 9.718642 3.963150 4 8 0 3.139254 5.677173 4.877654 5 1 0 3.376031 5.429663 3.957819 6 7 0 5.317183 7.407682 0.969234 7 7 0 4.494007 6.002627 2.518436 8 7 0 4.996592 7.113311 3.109819 9 7 0 2.017294 7.547412 8.471936 10 7 0 -0.449337 9.374756 15.437123 11 6 0 4.706598 6.229359 1.236540 12 6 0 5.477592 7.936957 2.169257 13 6 0 4.934300 7.259627 4.554752 14 6 0 3.530813 6.986899 5.059495 15 6 0 2.381042 8.044363 4.920950 16 6 0 1.044950 7.520018 4.567148 17 6 0 0.091366 8.347415 4.105484 18 6 0 0.283954 9.777876 4.192955 19 6 0 1.559389 10.217612 4.182308 20 6 0 2.589818 9.395667 4.384944 21 6 0 3.040272 7.614705 6.291617 22 6 0 2.291216 6.927545 7.363593 23 6 0 1.091136 5.481721 8.896168 24 6 0 1.333730 6.743509 9.357609 25 6 0 0.942738 7.293559 10.668701 26 6 0 0.246113 6.522678 11.606199 27 6 0 -0.114043 7.052496 12.832214 28 6 0 0.220540 8.374461 13.142563 29 6 0 0.916158 9.154850 12.215185 30 6 0 1.271183 8.614258 10.991284 31 6 0 -0.150194 8.927958 14.412054 32 1 0 4.411153 5.520655 0.476193 33 1 0 5.924898 8.892558 2.399270 34 1 0 0.837895 6.466546 4.696087 35 1 0 -0.579198 10.398198 4.428264 36 1 0 3.647482 8.419837 6.691309 37 1 0 0.581897 4.666767 9.388022 38 1 0 -0.021077 5.496535 11.382745 39 1 0 -0.653493 6.447209 13.551281 40 1 0 1.175301 10.179343 12.455992 41 1 0 1.809955 9.212376 10.267530 42 1 0 5.279402 8.255982 4.811017 43 1 0 5.595618 6.521733 5.015371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246694 0.000000 3 F 5.951420 5.292621 0.000000 4 O 2.845902 4.923241 4.201616 0.000000 5 H 3.744582 5.125973 4.313448 0.981540 0.000000 6 N 7.596857 7.039947 4.062208 4.797268 4.075815 7 N 5.585472 6.053603 4.041105 2.739925 1.910493 8 N 5.634122 6.203284 2.977531 2.938952 2.485959 9 N 2.562880 5.662628 5.324163 4.204218 5.168005 10 N 9.352101 11.780199 12.252515 11.749574 12.726807 11 C 6.837408 6.567935 4.513262 4.002397 3.132935 12 C 6.900924 6.793302 3.015167 4.232005 3.728544 13 C 4.671340 6.139572 2.757835 2.414667 2.476550 14 C 3.356299 4.910815 2.959189 1.379046 1.913801 15 C 3.720036 3.692051 2.415366 2.486031 2.958764 16 C 3.617987 2.337407 3.603055 2.806885 3.189797 17 C 4.739973 1.344683 3.989210 4.125052 4.395919 18 C 5.670207 2.401867 3.558765 5.043542 5.340710 19 C 5.856433 3.583572 2.339761 4.857475 5.125918 20 C 5.130304 4.058307 1.353586 3.791022 4.065680 21 C 2.869468 4.874100 3.237218 2.400650 3.214616 22 C 1.743788 5.046279 4.662175 2.909036 3.875535 23 C 1.714952 6.074945 7.057892 4.514581 5.441576 24 C 2.543168 6.206916 6.648830 4.946411 5.920719 25 C 3.989188 7.223394 7.694767 6.401063 7.377734 26 C 4.705632 8.067781 9.028235 7.372819 8.335993 27 C 6.079493 9.153684 10.067868 8.703475 9.673112 28 C 6.767467 9.479611 9.956471 9.170768 10.148324 29 C 6.299386 8.779575 8.771112 8.418774 9.386804 30 C 4.984025 7.641816 7.562172 7.035100 8.002604 31 C 8.196991 10.736082 11.210929 10.596832 11.574254 32 H 7.352591 6.859479 5.487636 4.584222 3.633384 33 H 7.406387 7.252341 2.738002 4.923506 4.573559 34 H 3.017612 2.587213 4.482717 2.439739 2.839419 35 H 6.320952 2.660749 4.490154 6.026352 6.368006 36 H 3.733769 5.619687 3.027348 3.327138 4.060393 37 H 2.444654 6.690351 8.095186 5.282463 6.154373 38 H 4.431440 8.050548 9.367195 7.234399 8.165435 39 H 6.775355 9.894651 11.080581 9.497878 10.454997 40 H 7.123135 9.273398 8.911427 9.030939 9.981063 41 H 4.918593 7.251248 6.640896 6.581448 7.521566 42 H 5.267243 6.497879 2.223767 3.351855 3.512669 43 H 4.666102 6.966662 3.798406 2.601148 2.690278 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197519 6.630583 6.149549 0.000000 10 N 15.698469 14.237288 13.665090 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200637 14.602466 13 C 3.608941 2.433206 1.453658 4.892451 12.324095 14 C 4.483125 2.890246 2.442484 3.774872 11.368316 15 C 4.964105 3.795443 3.314839 3.603994 10.971367 16 C 5.586553 4.289020 4.231393 4.024124 11.127862 17 C 6.166710 5.234501 5.155152 4.838915 11.390954 18 C 6.429897 5.897547 5.521054 5.127291 11.275262 19 C 5.686876 5.398755 4.754080 5.073515 11.463693 20 C 4.801841 4.315381 3.553541 4.521873 11.462442 21 C 5.792662 4.353049 3.768610 2.409316 9.945624 22 C 7.090474 5.402158 5.044617 1.299112 8.870251 23 C 9.187224 7.247506 7.169136 2.303219 7.766136 24 C 9.309879 7.570373 7.251771 1.377656 6.860268 25 C 10.640885 8.983587 8.579214 2.458635 5.385824 26 C 11.817106 10.045023 9.752146 3.743095 4.826384 27 C 13.051998 11.345059 10.983954 4.878480 3.505833 28 C 13.232550 11.694452 11.182894 5.072189 2.591202 29 C 12.202173 10.805761 10.184572 4.219985 3.506254 30 C 10.875083 9.433789 8.845847 2.835835 4.827424 31 C 14.591534 13.099020 12.550811 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195922 33 H 2.149227 3.226973 2.128933 7.345479 14.520640 34 H 5.902473 4.280717 4.497700 4.100767 11.201987 35 H 7.461593 6.978962 6.604409 5.587489 11.057092 36 H 6.046032 4.896160 4.044030 2.566957 9.704898 37 H 10.040495 8.017502 8.055491 3.346295 7.734353 38 H 11.857095 9.960827 9.809804 4.102909 5.626899 39 H 13.959920 12.182696 11.890806 5.843226 3.488354 40 H 12.521297 11.278909 10.552429 4.848579 3.489119 41 H 10.100291 8.806536 8.111323 2.457489 5.644064 42 H 3.934506 3.309136 2.068757 4.954366 12.123705 43 H 4.151344 2.778075 2.083249 5.079789 12.381201 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611930 1.516220 0.000000 15 C 4.719886 4.143908 2.696116 1.568247 0.000000 16 C 5.115311 5.056880 3.898077 2.589620 1.478261 17 C 5.832440 5.738369 4.983887 3.819808 2.449375 18 C 6.394695 5.870112 5.300773 4.368356 2.816526 19 C 5.872702 4.960451 4.503156 3.885032 2.437973 20 C 4.941529 3.921268 3.176177 2.672574 1.468643 21 C 5.499966 4.799815 2.594248 1.467274 1.580481 22 C 6.622862 6.176814 3.871144 2.617057 2.687351 23 C 8.502966 8.397650 6.064549 4.789326 4.902382 24 C 8.808651 8.382620 6.024775 4.833238 4.740572 25 C 10.211014 9.655020 7.301650 6.185091 5.972358 26 C 11.292111 10.882299 8.499711 7.339215 7.180947 27 C 12.584744 12.072585 9.697683 8.585128 8.354481 28 C 12.902696 12.175445 9.859660 8.844163 8.507153 29 C 11.977336 11.100028 8.855483 7.920879 7.522296 30 C 10.613428 9.796978 7.528771 6.552888 6.197219 31 C 14.299127 13.510742 11.216141 10.236595 9.862502 32 H 1.080591 3.137240 4.464566 4.891987 5.499666 33 H 3.151004 1.079890 2.879905 4.054625 4.431391 34 H 5.195342 5.483956 4.174864 2.766702 2.218417 35 H 7.450232 6.917046 6.345494 5.378439 3.813961 36 H 5.972807 4.902187 2.750794 2.174796 2.208851 37 H 9.268307 9.315178 7.001917 5.728461 5.882161 38 H 11.217549 11.003608 8.618917 7.404093 7.349585 39 H 13.432455 13.013840 10.621722 9.482094 9.286653 40 H 12.407599 11.373431 9.224121 8.393348 7.923939 41 H 9.942218 8.981107 6.797837 5.919267 5.502392 42 H 4.148758 2.668324 1.085122 2.174828 2.908154 43 H 3.892994 3.180747 1.092702 2.117014 3.558204 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773042 2.378787 1.349154 0.000000 20 C 2.436775 2.723819 2.345197 1.333581 0.000000 21 C 2.638953 3.743272 4.084236 3.662967 2.647667 22 C 3.118382 4.179790 4.712370 4.634725 3.879838 23 C 4.785103 5.671190 6.420958 6.698388 6.157611 24 C 4.861572 5.630346 6.081370 6.237311 5.774002 25 C 6.106610 6.701586 6.967145 7.141683 6.827689 26 C 7.154095 7.721032 8.096538 8.395915 8.117484 27 C 8.359017 8.824672 9.067684 9.361582 9.173750 28 C 8.657221 9.038043 9.059199 9.245318 9.129745 29 C 7.821876 8.191428 8.071185 8.128366 8.010731 30 C 6.520589 6.991239 6.967490 7.001140 6.781824 31 C 10.016629 10.325734 10.263568 10.451487 10.405257 32 H 5.662569 6.310538 6.998001 6.627914 5.797527 33 H 5.513388 6.102330 5.985093 4.898230 3.913921 34 H 1.081342 2.108029 3.394834 3.854221 3.427214 35 H 3.307728 2.181640 1.088670 2.160246 3.324095 36 H 3.477773 4.397465 4.404471 3.726555 2.718496 37 H 5.621058 6.457012 7.293896 7.672472 7.171125 38 H 7.189107 7.816565 8.373530 8.754012 8.425510 39 H 9.205991 9.663782 9.977495 10.338783 10.160424 40 H 8.326036 8.617532 8.320665 8.282683 8.231454 41 H 5.995304 6.455425 6.288794 6.172780 5.936885 42 H 4.304846 5.236588 5.258580 4.252266 2.951997 43 H 4.680390 5.870076 6.284314 5.535761 4.206159 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890043 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102837 4.727163 3.023561 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306962 5.211310 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621363 5.702742 4.228292 32 H 6.331155 7.342326 9.050968 9.478685 10.911476 33 H 5.010423 6.458283 8.786851 8.609049 9.785817 34 H 2.952025 3.072499 4.321423 4.695993 6.030511 35 H 4.931581 5.375952 6.850104 6.427635 7.134292 36 H 1.084756 2.125643 4.475358 3.908027 4.940019 37 H 4.931701 3.482988 1.079535 2.208854 2.944550 38 H 6.306987 4.852636 2.724023 2.737083 2.160577 39 H 8.228588 6.869463 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726247 4.039197 2.673958 2.143563 42 H 2.759912 4.148451 6.475072 6.207044 7.351556 43 H 3.058297 4.074052 6.035939 6.088341 7.362414 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925965 13.247460 13.643401 12.776005 11.401620 33 H 11.073954 12.194300 12.174830 11.023088 9.775338 34 H 6.935633 8.212557 8.681258 7.985608 6.665577 35 H 8.198997 9.057399 8.981877 8.026092 7.048375 36 H 6.270937 7.330034 7.305112 6.205931 4.916745 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632081 9.740494 9.747860 8.641040 7.374950 43 H 8.488593 9.694584 9.918433 8.981535 7.667525 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461611 4.166458 0.000000 34 H 10.071489 5.609848 6.085927 0.000000 35 H 10.100580 8.019532 6.977610 4.187812 0.000000 36 H 8.619189 6.900444 4.881772 3.961065 5.186532 37 H 6.628318 9.737199 9.759489 5.031799 7.667897 38 H 4.579089 11.772771 11.295593 6.811031 8.526582 39 H 2.673642 14.052298 13.176582 8.979926 9.942096 40 H 2.673776 13.254799 11.196077 8.608998 8.220133 41 H 4.593491 10.782640 8.885075 6.286928 6.419600 42 H 11.050429 5.198709 2.576513 4.789810 6.249703 43 H 11.273949 4.796796 3.545874 4.768743 7.314371 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634273 2.242991 0.000000 39 H 8.333598 4.693493 2.450771 0.000000 40 H 6.514530 6.336644 4.950947 4.298020 0.000000 41 H 4.098045 4.790012 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882411 10.717421 8.887553 43 H 3.194809 6.906401 8.552294 10.579163 9.395752 41 42 43 41 H 0.000000 42 H 6.536458 0.000000 43 H 7.011132 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202519 0.0637673 0.0616414 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4401306432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000070 -0.000056 0.000036 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2747 1230. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000973 0.000000061 -0.000000474 2 9 0.000000687 0.000001931 -0.000000442 3 9 0.000001415 -0.000000080 0.000000636 4 8 -0.000000420 0.000000014 -0.000000223 5 1 -0.000000378 0.000000084 -0.000000212 6 7 0.000000896 -0.000000091 0.000000481 7 7 0.000000045 -0.000000062 0.000000063 8 7 0.000000386 -0.000000390 0.000000312 9 7 -0.000000301 -0.000000251 -0.000000038 10 7 -0.000000663 -0.000000606 -0.000000136 11 6 0.000000359 0.000000047 0.000000165 12 6 0.000000958 -0.000000432 0.000000630 13 6 0.000000272 -0.000000652 0.000000399 14 6 -0.000000011 -0.000000280 0.000000065 15 6 0.000000673 0.000000279 0.000000295 16 6 0.000000248 0.000000898 -0.000000256 17 6 0.000000713 0.000001382 -0.000000231 18 6 0.000001393 0.000001371 0.000000155 19 6 0.000001292 0.000000636 0.000000445 20 6 0.000001063 0.000000414 0.000000331 21 6 0.000000104 -0.000000194 0.000000063 22 6 -0.000000331 -0.000000100 -0.000000064 23 6 -0.000001135 0.000000061 -0.000000548 24 6 -0.000000740 -0.000000166 -0.000000317 25 6 -0.000000710 -0.000000254 -0.000000272 26 6 -0.000001181 -0.000000137 -0.000000517 27 6 -0.000001188 -0.000000218 -0.000000477 28 6 -0.000000700 -0.000000403 -0.000000154 29 6 -0.000000210 -0.000000532 0.000000111 30 6 -0.000000241 -0.000000425 0.000000057 31 6 -0.000000665 -0.000000520 -0.000000071 32 1 0.000000199 0.000000343 -0.000000043 33 1 0.000001239 -0.000000638 0.000000853 34 1 -0.000000093 0.000000899 -0.000000419 35 1 0.000001552 0.000001535 0.000000096 36 1 0.000000389 -0.000000561 0.000000425 37 1 -0.000001578 0.000000161 -0.000000821 38 1 -0.000001558 0.000000004 -0.000000756 39 1 -0.000001529 -0.000000154 -0.000000678 40 1 0.000000136 -0.000000665 0.000000332 41 1 0.000000109 -0.000000501 0.000000257 42 1 0.000000603 -0.000000820 0.000000621 43 1 -0.000000126 -0.000000986 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000030 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 84 DE= -8.50D-11 DEPred=-6.92D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00048 0.00188 0.00248 0.00337 0.00963 Eigenvalues --- 0.01213 0.01512 0.01543 0.01577 0.01824 Eigenvalues --- 0.01859 0.01940 0.01982 0.02050 0.02113 Eigenvalues --- 0.02129 0.02161 0.02173 0.02186 0.02219 Eigenvalues --- 0.02229 0.02235 0.02248 0.02249 0.02406 Eigenvalues --- 0.02456 0.02529 0.02591 0.02629 0.02682 Eigenvalues --- 0.02858 0.03695 0.04467 0.05328 0.05599 Eigenvalues --- 0.05750 0.05877 0.06623 0.06708 0.07546 Eigenvalues --- 0.07965 0.08505 0.09164 0.10064 0.12554 Eigenvalues --- 0.13064 0.14494 0.15843 0.15922 0.15944 Eigenvalues --- 0.15992 0.16003 0.16008 0.16023 0.16100 Eigenvalues --- 0.16702 0.17670 0.19735 0.20807 0.21309 Eigenvalues --- 0.22039 0.22513 0.22857 0.22953 0.23984 Eigenvalues --- 0.24269 0.24354 0.24415 0.24601 0.24993 Eigenvalues --- 0.25158 0.25863 0.26114 0.27184 0.28299 Eigenvalues --- 0.29399 0.29986 0.30804 0.31947 0.32382 Eigenvalues --- 0.33321 0.34214 0.34456 0.35019 0.35077 Eigenvalues --- 0.35263 0.35354 0.35402 0.35472 0.35477 Eigenvalues --- 0.35543 0.35611 0.35647 0.35843 0.35934 Eigenvalues --- 0.36004 0.36268 0.36878 0.40626 0.42270 Eigenvalues --- 0.42763 0.43789 0.44097 0.46055 0.46479 Eigenvalues --- 0.46946 0.48016 0.48348 0.49375 0.50177 Eigenvalues --- 0.51238 0.51825 0.52344 0.52894 0.53624 Eigenvalues --- 0.54368 0.56434 0.57214 0.59228 0.61113 Eigenvalues --- 0.65046 0.67640 1.35042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.67017639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.79357130D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96356 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98668 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 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2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09873 -0.00000 0.00000 0.00000 0.00000 2.09873 A66 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07649 0.00000 0.00000 -0.00000 -0.00000 2.07649 A75 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 0.00000 0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14012 -0.00000 0.00000 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0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48372 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76797 -0.00000 0.00000 -0.00001 -0.00001 2.76796 D74 -0.23982 -0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09039 0.00000 0.00000 0.00002 0.00002 -0.09038 D76 3.02403 0.00000 0.00000 0.00002 0.00002 3.02405 D77 1.24876 0.00000 0.00000 0.00002 0.00002 1.24878 D78 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0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D100 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.109793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734422 5.275622 7.319848 2 9 0 -1.123709 7.877800 3.771945 3 9 0 3.834775 9.718641 3.963123 4 8 0 3.139269 5.677171 4.877654 5 1 0 3.376040 5.429664 3.957817 6 7 0 5.317181 7.407686 0.969222 7 7 0 4.493998 6.002638 2.518426 8 7 0 4.996589 7.113320 3.109807 9 7 0 2.017302 7.547412 8.471934 10 7 0 -0.449369 9.374769 15.437103 11 6 0 4.706589 6.229367 1.236530 12 6 0 5.477594 7.936962 2.169243 13 6 0 4.934303 7.259638 4.554740 14 6 0 3.530820 6.986901 5.059492 15 6 0 2.381044 8.044358 4.920955 16 6 0 1.044950 7.520005 4.567167 17 6 0 0.091355 8.347397 4.105519 18 6 0 0.283936 9.777859 4.192992 19 6 0 1.559368 10.217599 4.182326 20 6 0 2.589806 9.395662 4.384943 21 6 0 3.040286 7.614704 6.291617 22 6 0 2.291238 6.927542 7.363597 23 6 0 1.091177 5.481711 8.896181 24 6 0 1.333747 6.743506 9.357611 25 6 0 0.942741 7.293561 10.668697 26 6 0 0.246054 6.522702 11.606166 27 6 0 -0.114111 7.052523 12.832178 28 6 0 0.220525 8.374469 13.142551 29 6 0 0.916203 9.154836 12.215200 30 6 0 1.271237 8.614242 10.991303 31 6 0 -0.150218 8.927969 14.412038 32 1 0 4.411140 5.520664 0.476183 33 1 0 5.924905 8.892561 2.399254 34 1 0 0.837903 6.466531 4.696106 35 1 0 -0.579215 10.398176 4.428319 36 1 0 3.647494 8.419839 6.691306 37 1 0 0.581953 4.666751 9.388042 38 1 0 -0.021183 5.496576 11.382691 39 1 0 -0.653610 6.447253 13.551222 40 1 0 1.175386 10.179315 12.456025 41 1 0 1.810055 9.212343 10.267570 42 1 0 5.279398 8.255997 4.811001 43 1 0 5.595629 6.521752 5.015358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596862 7.039980 4.062202 4.797272 4.075819 7 N 5.585469 6.053608 4.041090 2.739922 1.910491 8 N 5.634121 6.203297 2.977525 2.938952 2.485960 9 N 2.562880 5.662596 5.324173 4.204219 5.168006 10 N 9.352100 11.780134 12.252525 11.749576 12.726808 11 C 6.837409 6.567955 4.513248 4.002399 3.132936 12 C 6.900927 6.793331 3.015168 4.232009 3.728547 13 C 4.671336 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720041 3.692053 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806887 3.189798 17 C 4.739978 1.344683 3.989208 4.125055 4.395923 18 C 5.670210 2.401868 3.558765 5.043544 5.340713 19 C 5.856435 3.583570 2.339762 4.857474 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046267 4.662185 2.909037 3.875535 23 C 1.714952 6.074928 7.057902 4.514582 5.441576 24 C 2.543167 6.206881 6.648840 4.946412 5.920720 25 C 3.989188 7.223346 7.694777 6.401064 7.377734 26 C 4.705632 8.067686 9.028237 7.372821 8.335994 27 C 6.079492 9.153589 10.067871 8.703478 9.673113 28 C 6.767466 9.479552 9.956481 9.170769 10.148325 29 C 6.299385 8.779557 8.771130 8.418774 9.386804 30 C 4.984025 7.641809 7.562192 7.035100 8.002604 31 C 8.196991 10.736019 11.210939 10.596834 11.574255 32 H 7.352592 6.859496 5.487619 4.584222 3.633384 33 H 7.406392 7.252377 2.738017 4.923511 4.573563 34 H 3.017621 2.587213 4.482714 2.439741 2.839419 35 H 6.320951 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619684 3.027366 3.327139 4.060394 37 H 2.444654 6.690341 8.095196 5.282463 6.154373 38 H 4.431440 8.050419 9.367190 7.234403 8.165437 39 H 6.775355 9.894530 11.080579 9.497881 10.454999 40 H 7.123134 9.273406 8.911451 9.030938 9.981063 41 H 4.918592 7.251283 6.640925 6.581447 7.521566 42 H 5.267239 6.497880 2.223772 3.351856 3.512670 43 H 4.666094 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237288 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892455 12.324104 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964116 3.795437 3.314840 3.603986 10.971354 16 C 5.586571 4.289018 4.231399 4.024106 11.127833 17 C 6.166739 5.234504 5.155163 4.838887 11.390904 18 C 6.429928 5.897550 5.521065 5.127261 11.275206 19 C 5.686898 5.398752 4.754086 5.073494 11.463656 20 C 4.801851 4.315374 3.553542 4.521868 11.462429 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045024 9.752155 3.743095 4.826384 27 C 13.052004 11.345061 10.983963 4.878480 3.505833 28 C 13.232555 11.694451 11.182899 5.072188 2.591202 29 C 12.202179 10.805758 10.184573 4.219985 3.506254 30 C 10.875089 9.433786 8.845846 2.835835 4.827424 31 C 14.591539 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902488 4.280714 4.497704 4.100752 11.201962 35 H 7.461627 6.978965 6.604419 5.587449 11.057014 36 H 6.046036 4.896157 4.044031 2.566962 9.704903 37 H 10.040500 8.017500 8.055491 3.346295 7.734352 38 H 11.857100 9.960831 9.809817 4.102908 5.626899 39 H 13.959925 12.182699 11.890818 5.843226 3.488354 40 H 12.521304 11.278905 10.552427 4.848579 3.489119 41 H 10.100297 8.806531 8.111317 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123715 43 H 4.151341 2.778082 2.083249 5.079796 12.381215 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611936 1.516220 0.000000 15 C 4.719888 4.143920 2.696114 1.568245 0.000000 16 C 5.115319 5.056899 3.898078 2.589621 1.478262 17 C 5.832455 5.738396 4.983891 3.819808 2.449376 18 C 6.394711 5.870141 5.300775 4.368356 2.816526 19 C 5.872709 4.960474 4.503156 3.885030 2.437971 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499967 4.799822 2.594247 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064549 4.789326 4.902381 24 C 8.808652 8.382627 6.024779 4.833239 4.740566 25 C 10.211015 9.655028 7.301656 6.185093 5.972348 26 C 11.292111 10.882309 8.499727 7.339218 7.180924 27 C 12.584744 12.072596 9.697698 8.585131 8.354459 28 C 12.902696 12.175454 9.859668 8.844165 8.507142 29 C 11.977337 11.100034 8.855481 7.920879 7.522296 30 C 10.613429 9.796984 7.528768 6.552888 6.197223 31 C 14.299127 13.510751 11.216149 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195348 5.483970 4.174865 2.766701 2.218417 35 H 7.450250 6.917076 6.345494 5.378436 3.813960 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217549 11.003620 8.618941 7.404097 7.349552 39 H 13.432455 13.013852 10.621744 9.482097 9.286624 40 H 12.407601 11.373435 9.224114 8.393348 7.923948 41 H 9.942220 8.981110 6.797823 5.919265 5.502409 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118376 4.179779 4.712357 4.634717 3.879838 23 C 4.785096 5.671177 6.420944 6.698379 6.157611 24 C 4.861554 5.630318 6.081340 6.237292 5.773997 25 C 6.106586 6.701547 6.967103 7.141655 6.827680 26 C 7.154045 7.720956 8.096459 8.395860 8.117459 27 C 8.358970 8.824596 9.067604 9.361527 9.173726 28 C 8.657194 9.037996 9.059147 9.245284 9.129733 29 C 7.821871 8.191414 8.071168 8.128358 8.010735 30 C 6.520590 6.991234 6.967482 7.001139 6.781832 31 C 10.016600 10.325685 10.263514 10.451452 10.405244 32 H 5.662574 6.310550 6.998014 6.627918 5.797523 33 H 5.513412 6.102364 5.985130 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718501 37 H 5.621055 6.457004 7.293887 7.672466 7.171128 38 H 7.189039 7.816463 8.373426 8.753940 8.425474 39 H 9.205931 9.663687 9.977395 10.338714 10.160391 40 H 8.326046 8.617541 8.320672 8.282694 8.231468 41 H 5.995330 6.455458 6.288827 6.172810 5.936911 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050969 9.478684 10.911475 33 H 5.010433 6.458292 8.786859 8.609059 9.785828 34 H 2.952024 3.072495 4.321418 4.695978 6.030490 35 H 4.931570 5.375934 6.850083 6.427594 7.134235 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351563 43 H 3.058294 4.074051 6.035939 6.088347 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247456 13.643399 12.776005 11.401621 33 H 11.073970 12.194316 12.174843 11.023098 9.775346 34 H 6.935588 8.212514 8.681234 7.985606 6.665580 35 H 8.198894 9.057294 8.981805 8.026063 7.048359 36 H 6.270947 7.330043 7.305117 6.205931 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632099 9.740512 9.747870 8.641039 7.374946 43 H 8.488622 9.694613 9.918446 8.981531 7.667516 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071465 5.609851 6.085946 0.000000 35 H 10.100505 8.019548 6.977647 4.187812 0.000000 36 H 8.619195 6.900444 4.881780 3.961065 5.186521 37 H 6.628317 9.737200 9.759496 5.031797 7.667882 38 H 4.579089 11.772764 11.295610 6.810967 8.526452 39 H 2.673642 14.052292 13.176600 8.979871 9.941967 40 H 2.673776 13.254801 11.196085 8.609008 8.220134 41 H 4.593491 10.782643 8.885079 6.286953 6.419631 42 H 11.050439 5.198708 2.576512 4.789809 6.249698 43 H 11.273963 4.796800 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634286 2.242991 0.000000 39 H 8.333610 4.693493 2.450771 0.000000 40 H 6.514527 6.336644 4.950947 4.298020 0.000000 41 H 4.098037 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882436 10.717444 8.887546 43 H 3.194803 6.906398 8.552339 10.579203 9.395736 41 42 43 41 H 0.000000 42 H 6.536443 0.000000 43 H 7.011104 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404885819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000067 -0.000048 0.000033 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2506 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000057 -0.000000542 2 9 0.000000714 0.000001934 -0.000000439 3 9 0.000001269 -0.000000133 0.000000691 4 8 -0.000000469 -0.000000010 -0.000000228 5 1 -0.000000390 0.000000122 -0.000000197 6 7 0.000000891 -0.000000102 0.000000432 7 7 0.000000088 -0.000000065 0.000000074 8 7 0.000000433 -0.000000451 0.000000388 9 7 -0.000000274 -0.000000205 0.000000029 10 7 -0.000000699 -0.000000538 0.000000050 11 6 0.000000349 0.000000077 0.000000184 12 6 0.000000859 -0.000000401 0.000000596 13 6 0.000000254 -0.000000654 0.000000334 14 6 0.000000198 -0.000000210 0.000000115 15 6 0.000000477 0.000000320 0.000000092 16 6 0.000000369 0.000000875 -0.000000185 17 6 0.000000535 0.000001455 -0.000000246 18 6 0.000001277 0.000001130 0.000000139 19 6 0.000001643 0.000000827 0.000000399 20 6 0.000001108 0.000000342 0.000000413 21 6 0.000000139 -0.000000275 0.000000175 22 6 -0.000000398 -0.000000176 -0.000000123 23 6 -0.000001189 0.000000065 -0.000000617 24 6 -0.000000689 -0.000000136 -0.000000303 25 6 -0.000000720 -0.000000225 -0.000000250 26 6 -0.000001180 -0.000000149 -0.000000512 27 6 -0.000001169 -0.000000230 -0.000000454 28 6 -0.000000691 -0.000000423 -0.000000159 29 6 -0.000000243 -0.000000507 0.000000099 30 6 -0.000000250 -0.000000422 0.000000051 31 6 -0.000000639 -0.000000581 -0.000000249 32 1 0.000000218 0.000000336 -0.000000033 33 1 0.000001263 -0.000000626 0.000000861 34 1 -0.000000093 0.000000915 -0.000000420 35 1 0.000001505 0.000001574 0.000000091 36 1 0.000000365 -0.000000518 0.000000391 37 1 -0.000001540 0.000000165 -0.000000827 38 1 -0.000001538 0.000000022 -0.000000741 39 1 -0.000001522 -0.000000152 -0.000000675 40 1 0.000000145 -0.000000676 0.000000339 41 1 0.000000109 -0.000000510 0.000000262 42 1 0.000000600 -0.000000836 0.000000642 43 1 -0.000000130 -0.000001004 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000024 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 85 DE= -8.64D-12 DEPred=-1.11D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00052 0.00183 0.00242 0.00342 0.00967 Eigenvalues --- 0.01202 0.01515 0.01542 0.01574 0.01824 Eigenvalues --- 0.01858 0.01944 0.01982 0.02048 0.02115 Eigenvalues --- 0.02130 0.02166 0.02174 0.02185 0.02218 Eigenvalues --- 0.02229 0.02235 0.02248 0.02249 0.02404 Eigenvalues --- 0.02451 0.02529 0.02592 0.02630 0.02674 Eigenvalues --- 0.02851 0.03700 0.04443 0.05328 0.05596 Eigenvalues --- 0.05757 0.05881 0.06614 0.06711 0.07546 Eigenvalues --- 0.07979 0.08533 0.09163 0.10084 0.12562 Eigenvalues --- 0.13051 0.14481 0.15838 0.15922 0.15945 Eigenvalues --- 0.15995 0.16003 0.16010 0.16023 0.16101 Eigenvalues --- 0.16684 0.17691 0.19745 0.20833 0.21306 Eigenvalues --- 0.22038 0.22478 0.22871 0.22952 0.23984 Eigenvalues --- 0.24261 0.24330 0.24414 0.24592 0.24992 Eigenvalues --- 0.25161 0.25864 0.26116 0.27152 0.28290 Eigenvalues --- 0.29394 0.29983 0.30759 0.31973 0.32389 Eigenvalues --- 0.33329 0.34207 0.34448 0.35017 0.35080 Eigenvalues --- 0.35286 0.35353 0.35399 0.35472 0.35475 Eigenvalues --- 0.35539 0.35614 0.35648 0.35840 0.35933 Eigenvalues --- 0.36004 0.36270 0.36871 0.40627 0.42273 Eigenvalues --- 0.42764 0.43926 0.44121 0.46056 0.46458 Eigenvalues --- 0.46935 0.47927 0.48348 0.49350 0.50162 Eigenvalues --- 0.51248 0.51711 0.52276 0.52917 0.53580 Eigenvalues --- 0.54360 0.56424 0.57174 0.59211 0.61095 Eigenvalues --- 0.65050 0.67625 1.35710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.34731765D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.17821159D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 -0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 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2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02622 -0.00000 0.00000 0.00000 0.00000 2.02623 A46 2.14630 -0.00000 0.00000 -0.00000 -0.00000 2.14630 A47 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 0.00000 0.00000 0.00000 0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 -0.00000 0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A52 1.93380 0.00000 0.00000 0.00000 0.00000 1.93380 A53 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 -0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A57 2.21199 0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09873 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07649 -0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 3.14013 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0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00000 0.00000 -0.09037 D76 3.02405 0.00000 0.00000 0.00000 0.00000 3.02406 D77 1.24878 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.056561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734418 5.275621 7.319846 2 9 0 -1.123705 7.877824 3.771954 3 9 0 3.834789 9.718637 3.963129 4 8 0 3.139262 5.677169 4.877650 5 1 0 3.376031 5.429664 3.957812 6 7 0 5.317175 7.407683 0.969219 7 7 0 4.493991 6.002634 2.518422 8 7 0 4.996587 7.113313 3.109805 9 7 0 2.017306 7.547409 8.471935 10 7 0 -0.449385 9.374773 15.437095 11 6 0 4.706580 6.229366 1.236526 12 6 0 5.477593 7.936955 2.169242 13 6 0 4.934305 7.259627 4.554738 14 6 0 3.530821 6.986896 5.059491 15 6 0 2.381050 8.044360 4.920958 16 6 0 1.044952 7.520015 4.567171 17 6 0 0.091361 8.347414 4.105526 18 6 0 0.283951 9.777875 4.193002 19 6 0 1.559386 10.217608 4.182335 20 6 0 2.589818 9.395664 4.384949 21 6 0 3.040291 7.614699 6.291619 22 6 0 2.291240 6.927538 7.363597 23 6 0 1.091173 5.481710 8.896178 24 6 0 1.333748 6.743504 9.357611 25 6 0 0.942742 7.293559 10.668696 26 6 0 0.246090 6.522687 11.606182 27 6 0 -0.114079 7.052510 12.832192 28 6 0 0.220518 8.374469 13.142547 29 6 0 0.916162 9.154849 12.215181 30 6 0 1.271200 8.614253 10.991286 31 6 0 -0.150230 8.927971 14.412032 32 1 0 4.411127 5.520665 0.476178 33 1 0 5.924907 8.892552 2.399255 34 1 0 0.837900 6.466542 4.696109 35 1 0 -0.579197 10.398196 4.428330 36 1 0 3.647504 8.419830 6.691309 37 1 0 0.581944 4.666752 9.388037 38 1 0 -0.021113 5.496549 11.382722 39 1 0 -0.653551 6.447230 13.551248 40 1 0 1.175315 10.179339 12.455993 41 1 0 1.809992 9.212364 10.267541 42 1 0 5.279405 8.255984 4.811001 43 1 0 5.595627 6.521736 5.015353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596861 7.039978 4.062200 4.797271 4.075817 7 N 5.585469 6.053610 4.041090 2.739922 1.910490 8 N 5.634120 6.203297 2.977524 2.938952 2.485959 9 N 2.562880 5.662591 5.324172 4.204220 5.168006 10 N 9.352100 11.780114 12.252522 11.749577 12.726808 11 C 6.837409 6.567956 4.513248 4.002398 3.132935 12 C 6.900926 6.793329 3.015166 4.232008 3.728546 13 C 4.671335 6.139577 2.757837 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617995 2.337407 3.603053 2.806887 3.189799 17 C 4.739979 1.344683 3.989208 4.125055 4.395923 18 C 5.670212 2.401868 3.558765 5.043544 5.340713 19 C 5.856437 3.583571 2.339762 4.857475 5.125917 20 C 5.130311 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046265 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514581 5.441576 24 C 2.543168 6.206877 6.648839 4.946413 5.920720 25 C 3.989188 7.223338 7.694776 6.401065 7.377735 26 C 4.705632 8.067705 9.028240 7.372821 8.335994 27 C 6.079492 9.153600 10.067873 8.703477 9.673113 28 C 6.767467 9.479536 9.956478 9.170770 10.148325 29 C 6.299386 8.779517 8.771123 8.418776 9.386805 30 C 4.984025 7.641770 7.562185 7.035102 8.002605 31 C 8.196991 10.736001 11.210936 10.596835 11.574255 32 H 7.352592 6.859498 5.487619 4.584222 3.633384 33 H 7.406390 7.252374 2.738013 4.923510 4.573562 34 H 3.017621 2.587214 4.482714 2.439741 2.839420 35 H 6.320954 2.660751 4.490154 6.026352 6.368009 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690337 8.095194 5.282463 6.154373 38 H 4.431440 8.050463 9.367196 7.234401 8.165436 39 H 6.775355 9.894556 11.080584 9.497880 10.454998 40 H 7.123135 9.273348 8.911441 9.030941 9.981064 41 H 4.918593 7.251222 6.640913 6.581450 7.521567 42 H 5.267238 6.497880 2.223771 3.351856 3.512670 43 H 4.666093 6.966667 3.798408 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149552 0.000000 10 N 15.698474 14.237290 13.665098 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433206 1.453658 4.892456 12.324108 14 C 4.483129 2.890243 2.442484 3.774874 11.368318 15 C 4.964114 3.795438 3.314839 3.603985 10.971349 16 C 5.586569 4.289020 4.231399 4.024102 11.127822 17 C 6.166737 5.234505 5.155163 4.838883 11.390888 18 C 6.429924 5.897551 5.521064 5.127257 11.275190 19 C 5.686894 5.398752 4.754085 5.073492 11.463645 20 C 4.801849 4.315374 3.553541 4.521866 11.462422 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983587 8.579218 2.458635 5.385824 26 C 11.817110 10.045023 9.752153 3.743095 4.826384 27 C 13.052003 11.345060 10.983961 4.878480 3.505833 28 C 13.232555 11.694452 11.182901 5.072189 2.591202 29 C 12.202178 10.805760 10.184577 4.219985 3.506254 30 C 10.875088 9.433788 8.845851 2.835835 4.827424 31 C 14.591539 13.099021 12.550819 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345489 14.520655 34 H 5.902487 4.280716 4.497705 4.100748 11.201951 35 H 7.461623 6.978965 6.604418 5.587446 11.056996 36 H 6.046036 4.896158 4.044030 2.566962 9.704906 37 H 10.040498 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960828 9.809811 4.102909 5.626899 39 H 13.959924 12.182697 11.890815 5.843226 3.488354 40 H 12.521303 11.278909 10.552434 4.848579 3.489119 41 H 10.100296 8.806535 8.111325 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123720 43 H 4.151342 2.778081 2.083249 5.079798 12.381224 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143918 2.696114 1.568246 0.000000 16 C 5.115319 5.056896 3.898079 2.589621 1.478262 17 C 5.832455 5.738393 4.983891 3.819809 2.449376 18 C 6.394710 5.870137 5.300775 4.368356 2.816526 19 C 5.872708 4.960470 4.503156 3.885030 2.437972 20 C 4.941528 3.921279 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397653 6.064549 4.789325 4.902381 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655027 7.301657 6.185093 5.972347 26 C 11.292111 10.882307 8.499723 7.339217 7.180930 27 C 12.584744 12.072594 9.697696 8.585131 8.354463 28 C 12.902696 12.175454 9.859671 8.844165 8.507138 29 C 11.977336 11.100036 8.855491 7.920881 7.522285 30 C 10.613428 9.796986 7.528777 6.552890 6.197211 31 C 14.299127 13.510751 11.216153 10.236597 9.862486 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195349 5.483969 4.174865 2.766702 2.218417 35 H 7.450248 6.917072 6.345494 5.378436 3.813960 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001916 5.728460 5.882160 38 H 11.217548 11.003616 8.618931 7.404095 7.349566 39 H 13.432455 13.013849 10.621737 9.482096 9.286632 40 H 12.407600 11.373439 9.224128 8.393350 7.923931 41 H 9.942219 8.981114 6.797839 5.919268 5.502389 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662963 2.647669 22 C 3.118375 4.179777 4.712356 4.634717 3.879837 23 C 4.785095 5.671176 6.420944 6.698379 6.157611 24 C 4.861552 5.630315 6.081338 6.237291 5.773996 25 C 6.106582 6.701541 6.967098 7.141652 6.827678 26 C 7.154056 7.720972 8.096476 8.395873 8.117466 27 C 8.358976 8.824606 9.067615 9.361536 9.173731 28 C 8.657186 9.037984 9.059136 9.245276 9.129729 29 C 7.821849 8.191382 8.071135 8.128334 8.010721 30 C 6.520567 6.991202 6.967449 7.001115 6.781817 31 C 10.016591 10.325671 10.263500 10.451443 10.405239 32 H 5.662575 6.310551 6.998014 6.627918 5.797523 33 H 5.513409 6.102360 5.985125 4.898258 3.913940 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404466 3.726553 2.718501 37 H 5.621053 6.457001 7.293886 7.672466 7.171127 38 H 7.189064 7.816499 8.373463 8.753968 8.425490 39 H 9.205945 9.663708 9.977419 10.338732 10.160401 40 H 8.326014 8.617494 8.320621 8.282656 8.231446 41 H 5.995293 6.455405 6.288770 6.172767 5.936886 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786857 8.609058 9.785827 34 H 2.952024 3.072492 4.321415 4.695974 6.030485 35 H 4.931571 5.375934 6.850084 6.427592 7.134230 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306987 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726247 4.039197 2.673958 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351564 43 H 3.058295 4.074053 6.035940 6.088349 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247456 13.643398 12.776003 11.401619 33 H 11.073966 12.194314 12.174843 11.023100 9.775349 34 H 6.935597 8.212519 8.681225 7.985585 6.665558 35 H 8.198916 9.057309 8.981793 8.026024 7.048320 36 H 6.270944 7.330042 7.305120 6.205937 4.916749 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632094 9.740509 9.747873 8.641049 7.374956 43 H 8.488614 9.694608 9.918453 8.981548 7.667534 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071455 5.609853 6.085944 0.000000 35 H 10.100489 8.019548 6.977642 4.187813 0.000000 36 H 8.619197 6.900443 4.881778 3.961064 5.186522 37 H 6.628317 9.737199 9.759494 5.031794 7.667881 38 H 4.579088 11.772766 11.295605 6.810990 8.526498 39 H 2.673642 14.052293 13.176596 8.979883 9.941997 40 H 2.673776 13.254798 11.196090 8.608978 8.220072 41 H 4.593491 10.782640 8.885085 6.286919 6.419564 42 H 11.050443 5.198708 2.576512 4.789809 6.249699 43 H 11.273971 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634281 2.242991 0.000000 39 H 8.333607 4.693493 2.450771 0.000000 40 H 6.514535 6.336644 4.950947 4.298020 0.000000 41 H 4.098048 4.790012 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882426 10.717438 8.887561 43 H 3.194804 6.906399 8.552320 10.579191 9.395762 41 42 43 41 H 0.000000 42 H 6.536460 0.000000 43 H 7.011133 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407436366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000025 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2149 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2754 1236. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000968 0.000000113 -0.000000508 2 9 0.000000591 0.000001894 -0.000000485 3 9 0.000001436 -0.000000062 0.000000655 4 8 -0.000000432 0.000000022 -0.000000174 5 1 -0.000000385 0.000000066 -0.000000248 6 7 0.000000886 -0.000000137 0.000000511 7 7 0.000000064 -0.000000097 0.000000073 8 7 0.000000462 -0.000000393 0.000000363 9 7 -0.000000306 -0.000000270 -0.000000056 10 7 -0.000000585 -0.000000708 -0.000000313 11 6 0.000000384 0.000000085 0.000000112 12 6 0.000000887 -0.000000392 0.000000589 13 6 0.000000170 -0.000000672 0.000000397 14 6 0.000000098 -0.000000063 0.000000137 15 6 0.000000423 0.000000131 0.000000176 16 6 0.000000372 0.000000902 -0.000000209 17 6 0.000000864 0.000001445 -0.000000182 18 6 0.000001328 0.000001280 0.000000131 19 6 0.000001312 0.000000748 0.000000384 20 6 0.000001084 0.000000297 0.000000455 21 6 0.000000086 -0.000000244 0.000000094 22 6 -0.000000287 -0.000000119 -0.000000127 23 6 -0.000001159 0.000000062 -0.000000531 24 6 -0.000000751 -0.000000129 -0.000000270 25 6 -0.000000742 -0.000000240 -0.000000255 26 6 -0.000001169 -0.000000099 -0.000000592 27 6 -0.000001258 -0.000000450 -0.000000576 28 6 -0.000000638 -0.000000490 -0.000000309 29 6 -0.000000063 -0.000000428 -0.000000054 30 6 -0.000000224 -0.000000505 0.000000021 31 6 -0.000000850 -0.000000242 0.000000488 32 1 0.000000209 0.000000338 -0.000000035 33 1 0.000001249 -0.000000641 0.000000848 34 1 -0.000000090 0.000000989 -0.000000434 35 1 0.000001561 0.000001549 0.000000098 36 1 0.000000351 -0.000000564 0.000000384 37 1 -0.000001553 0.000000145 -0.000000811 38 1 -0.000001610 0.000000050 -0.000000765 39 1 -0.000001602 -0.000000125 -0.000000655 40 1 0.000000198 -0.000000664 0.000000404 41 1 0.000000161 -0.000000527 0.000000300 42 1 0.000000609 -0.000000844 0.000000627 43 1 -0.000000113 -0.000001012 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000660 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 0.000000079 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 86 DE= 9.09D-12 DEPred=-2.06D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00190 0.00329 0.00361 0.00981 Eigenvalues --- 0.01217 0.01536 0.01554 0.01579 0.01825 Eigenvalues --- 0.01858 0.01939 0.01981 0.02051 0.02115 Eigenvalues --- 0.02130 0.02163 0.02173 0.02184 0.02217 Eigenvalues --- 0.02230 0.02235 0.02249 0.02252 0.02411 Eigenvalues --- 0.02463 0.02530 0.02592 0.02627 0.02665 Eigenvalues --- 0.02895 0.03698 0.04235 0.05348 0.05604 Eigenvalues --- 0.05755 0.05882 0.06615 0.06713 0.07548 Eigenvalues --- 0.08035 0.08532 0.09143 0.10098 0.12572 Eigenvalues --- 0.13070 0.14386 0.15848 0.15924 0.15945 Eigenvalues --- 0.15994 0.16003 0.16011 0.16027 0.16108 Eigenvalues --- 0.16726 0.17685 0.19749 0.20804 0.21325 Eigenvalues --- 0.22042 0.22545 0.22866 0.22941 0.23990 Eigenvalues --- 0.24270 0.24332 0.24417 0.24653 0.24994 Eigenvalues --- 0.25169 0.25854 0.26125 0.27291 0.28312 Eigenvalues --- 0.29395 0.29954 0.30840 0.32053 0.32414 Eigenvalues --- 0.33331 0.34214 0.34454 0.35017 0.35081 Eigenvalues --- 0.35275 0.35356 0.35405 0.35475 0.35477 Eigenvalues --- 0.35558 0.35612 0.35666 0.35841 0.35941 Eigenvalues --- 0.36005 0.36271 0.36884 0.40692 0.42305 Eigenvalues --- 0.42764 0.43890 0.44494 0.46049 0.46479 Eigenvalues --- 0.46930 0.47950 0.48350 0.49431 0.50245 Eigenvalues --- 0.51198 0.51818 0.52293 0.53083 0.53757 Eigenvalues --- 0.54333 0.56432 0.57247 0.59234 0.61102 Eigenvalues --- 0.65050 0.67592 1.35568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.60175517D-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: 0.05836 0.94164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 0.00000 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0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.058946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734423 5.275622 7.319848 2 9 0 -1.123708 7.877801 3.771948 3 9 0 3.834777 9.718641 3.963125 4 8 0 3.139270 5.677171 4.877654 5 1 0 3.376040 5.429664 3.957816 6 7 0 5.317176 7.407687 0.969220 7 7 0 4.493998 6.002637 2.518425 8 7 0 4.996588 7.113320 3.109806 9 7 0 2.017304 7.547412 8.471935 10 7 0 -0.449374 9.374771 15.437101 11 6 0 4.706587 6.229367 1.236529 12 6 0 5.477591 7.936963 2.169242 13 6 0 4.934304 7.259637 4.554740 14 6 0 3.530822 6.986900 5.059492 15 6 0 2.381045 8.044357 4.920956 16 6 0 1.044951 7.520005 4.567168 17 6 0 0.091356 8.347398 4.105521 18 6 0 0.283937 9.777860 4.192993 19 6 0 1.559370 10.217600 4.182327 20 6 0 2.589807 9.395662 4.384944 21 6 0 3.040288 7.614703 6.291618 22 6 0 2.291240 6.927541 7.363597 23 6 0 1.091177 5.481710 8.896181 24 6 0 1.333749 6.743506 9.357611 25 6 0 0.942742 7.293560 10.668697 26 6 0 0.246056 6.522702 11.606167 27 6 0 -0.114110 7.052523 12.832178 28 6 0 0.220523 8.374469 13.142550 29 6 0 0.916201 9.154837 12.215199 30 6 0 1.271236 8.614242 10.991303 31 6 0 -0.150222 8.927970 14.412036 32 1 0 4.411138 5.520664 0.476183 33 1 0 5.924901 8.892562 2.399253 34 1 0 0.837904 6.466531 4.696108 35 1 0 -0.579214 10.398177 4.428319 36 1 0 3.647496 8.419838 6.691306 37 1 0 0.581953 4.666751 9.388041 38 1 0 -0.021179 5.496575 11.382692 39 1 0 -0.653610 6.447253 13.551222 40 1 0 1.175383 10.179316 12.456024 41 1 0 1.810054 9.212343 10.267569 42 1 0 5.279400 8.255996 4.811001 43 1 0 5.595630 6.521750 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951428 5.292619 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596861 7.039977 4.062201 4.797272 4.075818 7 N 5.585469 6.053609 4.041091 2.739922 1.910491 8 N 5.634120 6.203296 2.977525 2.938952 2.485959 9 N 2.562880 5.662595 5.324172 4.204220 5.168006 10 N 9.352100 11.780129 12.252523 11.749576 12.726808 11 C 6.837409 6.567954 4.513248 4.002398 3.132935 12 C 6.900926 6.793329 3.015167 4.232009 3.728546 13 C 4.671336 6.139576 2.757837 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958762 16 C 3.617993 2.337407 3.603053 2.806886 3.189798 17 C 4.739977 1.344683 3.989208 4.125055 4.395923 18 C 5.670210 2.401868 3.558765 5.043544 5.340712 19 C 5.856435 3.583571 2.339762 4.857475 5.125917 20 C 5.130310 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057900 4.514582 5.441576 24 C 2.543168 6.206879 6.648838 4.946413 5.920720 25 C 3.989188 7.223344 7.694775 6.401065 7.377734 26 C 4.705632 8.067684 9.028235 7.372821 8.335994 27 C 6.079492 9.153585 10.067869 8.703478 9.673113 28 C 6.767467 9.479547 9.956479 9.170770 10.148325 29 C 6.299385 8.779552 8.771128 8.418775 9.386804 30 C 4.984025 7.641805 7.562190 7.035101 8.002604 31 C 8.196991 10.736014 11.210937 10.596834 11.574255 32 H 7.352592 6.859496 5.487620 4.584222 3.633384 33 H 7.406391 7.252374 2.738014 4.923510 4.573563 34 H 3.017619 2.587213 4.482714 2.439741 2.839420 35 H 6.320952 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690338 8.095194 5.282463 6.154373 38 H 4.431440 8.050418 9.367188 7.234403 8.165437 39 H 6.775355 9.894527 11.080577 9.497882 10.454999 40 H 7.123134 9.273401 8.911449 9.030939 9.981063 41 H 4.918593 7.251279 6.640922 6.581447 7.521566 42 H 5.267239 6.497880 2.223771 3.351856 3.512670 43 H 4.666095 6.966667 3.798408 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149552 0.000000 10 N 15.698474 14.237289 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602475 13 C 3.608941 2.433206 1.453658 4.892455 12.324105 14 C 4.483129 2.890243 2.442484 3.774874 11.368318 15 C 4.964114 3.795437 3.314839 3.603986 10.971353 16 C 5.586569 4.289019 4.231399 4.024105 11.127830 17 C 6.166736 5.234504 5.155162 4.838887 11.390900 18 C 6.429924 5.897550 5.521063 5.127261 11.275203 19 C 5.686894 5.398752 4.754085 5.073495 11.463654 20 C 4.801849 4.315374 3.553542 4.521867 11.462427 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752155 3.743095 4.826384 27 C 13.052003 11.345061 10.983963 4.878480 3.505833 28 C 13.232554 11.694452 11.182900 5.072188 2.591202 29 C 12.202178 10.805759 10.184573 4.219985 3.506254 30 C 10.875088 9.433786 8.845847 2.835835 4.827424 31 C 14.591539 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345489 14.520654 34 H 5.902487 4.280716 4.497705 4.100750 11.201958 35 H 7.461622 6.978964 6.604417 5.587450 11.057012 36 H 6.046036 4.896158 4.044030 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960831 9.809817 4.102908 5.626899 39 H 13.959924 12.182699 11.890818 5.843226 3.488354 40 H 12.521303 11.278906 10.552428 4.848579 3.489119 41 H 10.100296 8.806531 8.111317 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151342 2.778081 2.083249 5.079797 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143918 2.696114 1.568246 0.000000 16 C 5.115318 5.056897 3.898078 2.589621 1.478262 17 C 5.832454 5.738393 4.983891 3.819809 2.449376 18 C 6.394709 5.870137 5.300775 4.368356 2.816526 19 C 5.872708 4.960471 4.503156 3.885030 2.437972 20 C 4.941528 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382626 6.024779 4.833239 4.740565 25 C 10.211015 9.655027 7.301657 6.185093 5.972348 26 C 11.292111 10.882308 8.499728 7.339218 7.180923 27 C 12.584744 12.072595 9.697699 8.585131 8.354458 28 C 12.902696 12.175453 9.859669 8.844165 8.507141 29 C 11.977337 11.100034 8.855483 7.920880 7.522295 30 C 10.613429 9.796983 7.528769 6.552888 6.197222 31 C 14.299127 13.510750 11.216151 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195348 5.483969 4.174865 2.766702 2.218417 35 H 7.450247 6.917072 6.345494 5.378437 3.813960 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001916 5.728460 5.882160 38 H 11.217548 11.003619 8.618941 7.404096 7.349552 39 H 13.432455 13.013851 10.621744 9.482097 9.286623 40 H 12.407601 11.373435 9.224116 8.393348 7.923946 41 H 9.942220 8.981109 6.797825 5.919266 5.502408 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662963 2.647669 22 C 3.118375 4.179778 4.712357 4.634717 3.879838 23 C 4.785095 5.671176 6.420943 6.698379 6.157610 24 C 4.861553 5.630317 6.081339 6.237292 5.773996 25 C 6.106584 6.701546 6.967102 7.141655 6.827679 26 C 7.154044 7.720955 8.096458 8.395860 8.117458 27 C 8.358968 8.824594 9.067603 9.361526 9.173725 28 C 8.657191 9.037993 9.059145 9.245283 9.129732 29 C 7.821868 8.191411 8.071165 8.128356 8.010733 30 C 6.520587 6.991232 6.967480 7.001138 6.781830 31 C 10.016597 10.325681 10.263511 10.451450 10.405242 32 H 5.662574 6.310549 6.998012 6.627917 5.797523 33 H 5.513410 6.102360 5.985125 4.898259 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718500 37 H 5.621054 6.457002 7.293886 7.672466 7.171127 38 H 7.189038 7.816463 8.373427 8.753941 8.425474 39 H 9.205929 9.663685 9.977394 10.338714 10.160390 40 H 8.326043 8.617537 8.320668 8.282691 8.231466 41 H 5.995328 6.455455 6.288825 6.172808 5.936910 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786858 8.609058 9.785827 34 H 2.952024 3.072493 4.321415 4.695976 6.030488 35 H 4.931572 5.375935 6.850083 6.427595 7.134235 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351563 43 H 3.058295 4.074052 6.035940 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776005 11.401621 33 H 11.073969 12.194315 12.174842 11.023097 9.775345 34 H 6.935586 8.212511 8.681231 7.985602 6.665577 35 H 8.198895 9.057294 8.981804 8.026062 7.048358 36 H 6.270947 7.330044 7.305118 6.205932 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632099 9.740512 9.747871 8.641040 7.374947 43 H 8.488624 9.694615 9.918449 8.981534 7.667519 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071461 5.609852 6.085944 0.000000 35 H 10.100503 8.019546 6.977642 4.187812 0.000000 36 H 8.619196 6.900443 4.881778 3.961065 5.186522 37 H 6.628318 9.737199 9.759495 5.031795 7.667881 38 H 4.579088 11.772764 11.295609 6.810965 8.526454 39 H 2.673642 14.052291 13.176599 8.979868 9.941967 40 H 2.673776 13.254801 11.196084 8.609004 8.220131 41 H 4.593491 10.782642 8.885079 6.286950 6.419630 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273966 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634286 2.242991 0.000000 39 H 8.333610 4.693493 2.450771 0.000000 40 H 6.514528 6.336644 4.950947 4.298020 0.000000 41 H 4.098038 4.790012 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882436 10.717445 8.887547 43 H 3.194804 6.906399 8.552339 10.579204 9.395739 41 42 43 41 H 0.000000 42 H 6.536444 0.000000 43 H 7.011107 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406162895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000025 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2635 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2465 2408. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000082 -0.000000502 2 9 0.000000683 0.000001938 -0.000000455 3 9 0.000001221 -0.000000143 0.000000723 4 8 -0.000000438 -0.000000033 -0.000000211 5 1 -0.000000391 0.000000093 -0.000000206 6 7 0.000000885 -0.000000116 0.000000477 7 7 0.000000077 -0.000000065 0.000000069 8 7 0.000000435 -0.000000432 0.000000353 9 7 -0.000000285 -0.000000231 -0.000000020 10 7 -0.000000657 -0.000000603 -0.000000097 11 6 0.000000372 0.000000069 0.000000158 12 6 0.000000887 -0.000000395 0.000000610 13 6 0.000000239 -0.000000643 0.000000357 14 6 0.000000089 -0.000000172 0.000000081 15 6 0.000000522 0.000000375 0.000000122 16 6 0.000000345 0.000000884 -0.000000203 17 6 0.000000645 0.000001293 -0.000000217 18 6 0.000001364 0.000001331 0.000000101 19 6 0.000001576 0.000000625 0.000000451 20 6 0.000001147 0.000000433 0.000000319 21 6 0.000000114 -0.000000203 0.000000161 22 6 -0.000000342 -0.000000159 -0.000000084 23 6 -0.000001168 0.000000055 -0.000000568 24 6 -0.000000723 -0.000000155 -0.000000309 25 6 -0.000000728 -0.000000232 -0.000000255 26 6 -0.000001171 -0.000000135 -0.000000518 27 6 -0.000001171 -0.000000267 -0.000000480 28 6 -0.000000678 -0.000000431 -0.000000188 29 6 -0.000000218 -0.000000507 0.000000069 30 6 -0.000000254 -0.000000436 0.000000045 31 6 -0.000000693 -0.000000487 -0.000000038 32 1 0.000000204 0.000000340 -0.000000039 33 1 0.000001251 -0.000000637 0.000000853 34 1 -0.000000096 0.000000933 -0.000000432 35 1 0.000001485 0.000001589 0.000000117 36 1 0.000000365 -0.000000554 0.000000400 37 1 -0.000001554 0.000000156 -0.000000815 38 1 -0.000001545 0.000000012 -0.000000748 39 1 -0.000001524 -0.000000152 -0.000000665 40 1 0.000000138 -0.000000666 0.000000344 41 1 0.000000108 -0.000000506 0.000000258 42 1 0.000000602 -0.000000839 0.000000633 43 1 -0.000000126 -0.000001009 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000019 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 87 DE= -2.73D-12 DEPred=-5.06D-11 R= 5.39D-02 Trust test= 5.39D-02 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00197 0.00263 0.00363 0.00929 Eigenvalues --- 0.01266 0.01484 0.01546 0.01575 0.01824 Eigenvalues --- 0.01858 0.01943 0.01983 0.02049 0.02112 Eigenvalues --- 0.02127 0.02154 0.02171 0.02185 0.02217 Eigenvalues --- 0.02230 0.02235 0.02249 0.02252 0.02397 Eigenvalues --- 0.02453 0.02529 0.02591 0.02627 0.02667 Eigenvalues --- 0.02852 0.03717 0.04508 0.05347 0.05616 Eigenvalues --- 0.05760 0.05878 0.06654 0.06717 0.07548 Eigenvalues --- 0.07929 0.08603 0.09172 0.10289 0.12688 Eigenvalues --- 0.13011 0.14486 0.15809 0.15910 0.15931 Eigenvalues --- 0.15997 0.16003 0.16014 0.16025 0.16117 Eigenvalues --- 0.16709 0.17704 0.19724 0.20823 0.21350 Eigenvalues --- 0.22032 0.22369 0.22882 0.22930 0.23984 Eigenvalues --- 0.24275 0.24331 0.24383 0.24575 0.24993 Eigenvalues --- 0.25177 0.25877 0.26124 0.27143 0.28288 Eigenvalues --- 0.29372 0.29999 0.30621 0.32033 0.32347 Eigenvalues --- 0.33329 0.34200 0.34451 0.35020 0.35083 Eigenvalues --- 0.35266 0.35356 0.35399 0.35472 0.35480 Eigenvalues --- 0.35514 0.35614 0.35642 0.35840 0.35924 Eigenvalues --- 0.36001 0.36274 0.36879 0.40636 0.42239 Eigenvalues --- 0.42764 0.43806 0.44035 0.46057 0.46531 Eigenvalues --- 0.46941 0.48023 0.48366 0.49355 0.50179 Eigenvalues --- 0.51278 0.51566 0.52334 0.52901 0.53537 Eigenvalues --- 0.54322 0.56402 0.57102 0.59223 0.61060 Eigenvalues --- 0.65055 0.67658 1.37599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.14726297D-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: 0.94370 0.05630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.516513D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734426 5.275621 7.319849 2 9 0 -1.123709 7.877805 3.771952 3 9 0 3.834777 9.718640 3.963122 4 8 0 3.139269 5.677171 4.877653 5 1 0 3.376039 5.429664 3.957816 6 7 0 5.317177 7.407686 0.969220 7 7 0 4.493997 6.002637 2.518425 8 7 0 4.996588 7.113319 3.109805 9 7 0 2.017304 7.547412 8.471934 10 7 0 -0.449378 9.374772 15.437099 11 6 0 4.706585 6.229366 1.236528 12 6 0 5.477592 7.936961 2.169241 13 6 0 4.934304 7.259636 4.554739 14 6 0 3.530822 6.986900 5.059491 15 6 0 2.381046 8.044358 4.920956 16 6 0 1.044951 7.520007 4.567169 17 6 0 0.091356 8.347401 4.105523 18 6 0 0.283939 9.777862 4.192997 19 6 0 1.559372 10.217601 4.182329 20 6 0 2.589808 9.395662 4.384944 21 6 0 3.040288 7.614703 6.291617 22 6 0 2.291240 6.927541 7.363597 23 6 0 1.091180 5.481709 8.896181 24 6 0 1.333750 6.743505 9.357611 25 6 0 0.942742 7.293560 10.668696 26 6 0 0.246059 6.522700 11.606168 27 6 0 -0.114109 7.052522 12.832178 28 6 0 0.220521 8.374470 13.142549 29 6 0 0.916196 9.154838 12.215197 30 6 0 1.271233 8.614243 10.991301 31 6 0 -0.150225 8.927970 14.412035 32 1 0 4.411135 5.520664 0.476182 33 1 0 5.924904 8.892560 2.399252 34 1 0 0.837903 6.466533 4.696108 35 1 0 -0.579211 10.398180 4.428326 36 1 0 3.647498 8.419838 6.691306 37 1 0 0.581957 4.666750 9.388042 38 1 0 -0.021173 5.496572 11.382694 39 1 0 -0.653606 6.447251 13.551223 40 1 0 1.175375 10.179319 12.456020 41 1 0 1.810048 9.212345 10.267566 42 1 0 5.279400 8.255995 4.811000 43 1 0 5.595630 6.521749 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596861 7.039981 4.062200 4.797272 4.075818 7 N 5.585469 6.053610 4.041089 2.739922 1.910490 8 N 5.634120 6.203298 2.977524 2.938952 2.485959 9 N 2.562880 5.662592 5.324174 4.204219 5.168005 10 N 9.352100 11.780122 12.252525 11.749576 12.726808 11 C 6.837408 6.567956 4.513246 4.002398 3.132935 12 C 6.900926 6.793332 3.015166 4.232009 3.728547 13 C 4.671335 6.139577 2.757837 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720042 3.692053 2.415368 2.486031 2.958762 16 C 3.617995 2.337407 3.603053 2.806887 3.189799 17 C 4.739979 1.344683 3.989208 4.125056 4.395924 18 C 5.670211 2.401868 3.558765 5.043544 5.340713 19 C 5.856436 3.583570 2.339762 4.857474 5.125917 20 C 5.130311 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046265 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057902 4.514581 5.441576 24 C 2.543167 6.206877 6.648840 4.946412 5.920719 25 C 3.989188 7.223340 7.694777 6.401064 7.377734 26 C 4.705632 8.067683 9.028237 7.372821 8.335994 27 C 6.079492 9.153583 10.067871 8.703478 9.673112 28 C 6.767467 9.479542 9.956481 9.170769 10.148325 29 C 6.299385 8.779545 8.771130 8.418775 9.386804 30 C 4.984025 7.641798 7.562192 7.035101 8.002604 31 C 8.196991 10.736008 11.210940 10.596834 11.574255 32 H 7.352591 6.859498 5.487617 4.584222 3.633384 33 H 7.406391 7.252377 2.738015 4.923511 4.573563 34 H 3.017622 2.587214 4.482714 2.439741 2.839420 35 H 6.320953 2.660751 4.490154 6.026352 6.368009 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690339 8.095196 5.282462 6.154372 38 H 4.431440 8.050419 9.367191 7.234402 8.165436 39 H 6.775355 9.894525 11.080580 9.497881 10.454998 40 H 7.123134 9.273392 8.911451 9.030939 9.981063 41 H 4.918593 7.251271 6.640924 6.581447 7.521566 42 H 5.267238 6.497881 2.223772 3.351856 3.512670 43 H 4.666093 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149553 0.000000 10 N 15.698475 14.237289 13.665098 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602477 13 C 3.608941 2.433206 1.453658 4.892456 12.324106 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964115 3.795437 3.314840 3.603985 10.971352 16 C 5.586571 4.289019 4.231400 4.024104 11.127827 17 C 6.166739 5.234505 5.155164 4.838884 11.390895 18 C 6.429927 5.897551 5.521065 5.127258 11.275197 19 C 5.686896 5.398752 4.754085 5.073493 11.463651 20 C 4.801850 4.315374 3.553542 4.521867 11.462426 21 C 5.792667 4.353046 3.768610 2.409317 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045024 9.752155 3.743095 4.826384 27 C 13.052003 11.345061 10.983963 4.878480 3.505833 28 C 13.232555 11.694452 11.182901 5.072189 2.591202 29 C 12.202179 10.805759 10.184574 4.219985 3.506254 30 C 10.875089 9.433786 8.845848 2.835835 4.827425 31 C 14.591539 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520656 34 H 5.902488 4.280715 4.497705 4.100749 11.201956 35 H 7.461626 6.978966 6.604419 5.587445 11.057003 36 H 6.046036 4.896158 4.044031 2.566962 9.704905 37 H 10.040499 8.017499 8.055491 3.346295 7.734353 38 H 11.857099 9.960830 9.809816 4.102908 5.626899 39 H 13.959925 12.182698 11.890818 5.843226 3.488354 40 H 12.521304 11.278906 10.552429 4.848579 3.489119 41 H 10.100297 8.806532 8.111319 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123719 43 H 4.151341 2.778081 2.083249 5.079797 12.381220 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696114 1.568245 0.000000 16 C 5.115319 5.056898 3.898079 2.589621 1.478262 17 C 5.832456 5.738396 4.983891 3.819809 2.449376 18 C 6.394711 5.870140 5.300775 4.368356 2.816526 19 C 5.872709 4.960473 4.503156 3.885030 2.437971 20 C 4.941528 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024779 4.833239 4.740565 25 C 10.211014 9.655028 7.301657 6.185093 5.972347 26 C 11.292110 10.882309 8.499727 7.339218 7.180924 27 C 12.584743 12.072596 9.697699 8.585131 8.354458 28 C 12.902696 12.175454 9.859670 8.844165 8.507140 29 C 11.977337 11.100035 8.855484 7.920880 7.522294 30 C 10.613429 9.796984 7.528770 6.552889 6.197220 31 C 14.299127 13.510752 11.216152 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195348 5.483970 4.174865 2.766702 2.218418 35 H 7.450250 6.917075 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003619 8.618940 7.404096 7.349553 39 H 13.432455 13.013852 10.621744 9.482097 9.286624 40 H 12.407601 11.373436 9.224117 8.393349 7.923944 41 H 9.942220 8.981111 6.797826 5.919266 5.502406 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179778 4.712356 4.634717 3.879838 23 C 4.785095 5.671176 6.420943 6.698379 6.157611 24 C 4.861552 5.630315 6.081338 6.237290 5.773997 25 C 6.106583 6.701543 6.967099 7.141653 6.827679 26 C 7.154044 7.720954 8.096457 8.395860 8.117459 27 C 8.358967 8.824592 9.067600 9.361525 9.173725 28 C 8.657189 9.037989 9.059140 9.245280 9.129732 29 C 7.821865 8.191405 8.071159 8.128352 8.010732 30 C 6.520584 6.991226 6.967474 7.001134 6.781829 31 C 10.016595 10.325677 10.263506 10.451447 10.405242 32 H 5.662574 6.310551 6.998014 6.627918 5.797523 33 H 5.513411 6.102363 5.985129 4.898261 3.913942 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621055 6.457003 7.293887 7.672467 7.171128 38 H 7.189040 7.816464 8.373428 8.753942 8.425476 39 H 9.205929 9.663684 9.977393 10.338714 10.160391 40 H 8.326039 8.617530 8.320660 8.282686 8.231465 41 H 5.995324 6.455448 6.288817 6.172803 5.936908 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609059 9.785828 34 H 2.952024 3.072493 4.321416 4.695976 6.030487 35 H 4.931570 5.375933 6.850082 6.427591 7.134230 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351564 43 H 3.058294 4.074052 6.035939 6.088348 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776005 11.401620 33 H 11.073970 12.194316 12.174844 11.023099 9.775347 34 H 6.935586 8.212511 8.681229 7.985600 6.665574 35 H 8.198892 9.057289 8.981797 8.026052 7.048349 36 H 6.270947 7.330044 7.305119 6.205933 4.916745 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632100 9.740513 9.747872 8.641042 7.374949 43 H 8.488623 9.694615 9.918450 8.981535 7.667520 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071460 5.609852 6.085945 0.000000 35 H 10.100495 8.019549 6.977646 4.187813 0.000000 36 H 8.619196 6.900444 4.881779 3.961065 5.186520 37 H 6.628318 9.737198 9.759495 5.031796 7.667881 38 H 4.579089 11.772763 11.295610 6.810967 8.526454 39 H 2.673642 14.052291 13.176600 8.979868 9.941964 40 H 2.673776 13.254801 11.196086 8.609001 8.220119 41 H 4.593491 10.782642 8.885081 6.286946 6.419618 42 H 11.050441 5.198708 2.576512 4.789809 6.249698 43 H 11.273967 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634286 2.242991 0.000000 39 H 8.333610 4.693493 2.450771 0.000000 40 H 6.514529 6.336644 4.950947 4.298020 0.000000 41 H 4.098039 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882436 10.717445 8.887550 43 H 3.194804 6.906398 8.552337 10.579203 9.395742 41 42 43 41 H 0.000000 42 H 6.536446 0.000000 43 H 7.011110 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406155388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2817. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1744 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3105 2922. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001026 0.000000055 -0.000000516 2 9 0.000000689 0.000001930 -0.000000470 3 9 0.000001205 -0.000000146 0.000000742 4 8 -0.000000444 -0.000000032 -0.000000214 5 1 -0.000000392 0.000000097 -0.000000213 6 7 0.000000870 -0.000000101 0.000000453 7 7 0.000000123 -0.000000075 0.000000074 8 7 0.000000408 -0.000000426 0.000000359 9 7 -0.000000261 -0.000000250 0.000000052 10 7 -0.000000637 -0.000000603 -0.000000078 11 6 0.000000368 0.000000061 0.000000166 12 6 0.000000873 -0.000000397 0.000000623 13 6 0.000000263 -0.000000645 0.000000356 14 6 0.000000103 -0.000000197 0.000000089 15 6 0.000000529 0.000000402 0.000000077 16 6 0.000000371 0.000000859 -0.000000145 17 6 0.000000572 0.000001338 -0.000000227 18 6 0.000001379 0.000001294 0.000000090 19 6 0.000001565 0.000000676 0.000000413 20 6 0.000001186 0.000000417 0.000000380 21 6 0.000000125 -0.000000215 0.000000149 22 6 -0.000000354 -0.000000150 -0.000000092 23 6 -0.000001167 0.000000079 -0.000000577 24 6 -0.000000721 -0.000000142 -0.000000336 25 6 -0.000000726 -0.000000240 -0.000000253 26 6 -0.000001198 -0.000000118 -0.000000538 27 6 -0.000001198 -0.000000268 -0.000000492 28 6 -0.000000673 -0.000000432 -0.000000190 29 6 -0.000000179 -0.000000510 0.000000082 30 6 -0.000000233 -0.000000448 0.000000058 31 6 -0.000000706 -0.000000489 -0.000000057 32 1 0.000000218 0.000000335 -0.000000039 33 1 0.000001243 -0.000000627 0.000000852 34 1 -0.000000097 0.000000916 -0.000000421 35 1 0.000001479 0.000001583 0.000000090 36 1 0.000000368 -0.000000543 0.000000402 37 1 -0.000001561 0.000000166 -0.000000828 38 1 -0.000001579 0.000000027 -0.000000759 39 1 -0.000001548 -0.000000141 -0.000000675 40 1 0.000000166 -0.000000677 0.000000358 41 1 0.000000125 -0.000000513 0.000000271 42 1 0.000000598 -0.000000843 0.000000631 43 1 -0.000000127 -0.000001005 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000654 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 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 88 Trust test= 0.00D+00 RLast= 9.22D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00025 0.00176 0.00328 0.00341 0.00971 Eigenvalues --- 0.01214 0.01535 0.01539 0.01576 0.01825 Eigenvalues --- 0.01858 0.01942 0.01981 0.02052 0.02115 Eigenvalues --- 0.02130 0.02162 0.02173 0.02185 0.02217 Eigenvalues --- 0.02231 0.02235 0.02249 0.02252 0.02404 Eigenvalues --- 0.02459 0.02530 0.02593 0.02626 0.02670 Eigenvalues --- 0.02853 0.03699 0.04355 0.05342 0.05597 Eigenvalues --- 0.05752 0.05871 0.06597 0.06715 0.07551 Eigenvalues --- 0.08008 0.08459 0.09158 0.10093 0.12552 Eigenvalues --- 0.13086 0.14361 0.15846 0.15923 0.15941 Eigenvalues --- 0.15997 0.16003 0.16010 0.16024 0.16105 Eigenvalues --- 0.16726 0.17679 0.19740 0.20807 0.21330 Eigenvalues --- 0.22039 0.22477 0.22881 0.22952 0.23998 Eigenvalues --- 0.24230 0.24308 0.24418 0.24630 0.24992 Eigenvalues --- 0.25161 0.25840 0.26133 0.27266 0.28276 Eigenvalues --- 0.29279 0.29969 0.30802 0.31999 0.32372 Eigenvalues --- 0.33321 0.34240 0.34432 0.35024 0.35080 Eigenvalues --- 0.35248 0.35358 0.35408 0.35473 0.35478 Eigenvalues --- 0.35545 0.35611 0.35658 0.35842 0.35928 Eigenvalues --- 0.36004 0.36273 0.36918 0.40631 0.42270 Eigenvalues --- 0.42762 0.43583 0.44337 0.46057 0.46480 Eigenvalues --- 0.46942 0.47960 0.48361 0.49356 0.50243 Eigenvalues --- 0.51280 0.51685 0.52305 0.53034 0.53685 Eigenvalues --- 0.54399 0.56409 0.57185 0.59232 0.61102 Eigenvalues --- 0.65050 0.67690 1.35924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.47516894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12153 0.87847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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=-3.292153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734422 5.275623 7.319848 2 9 0 -1.123709 7.877801 3.771947 3 9 0 3.834776 9.718640 3.963122 4 8 0 3.139270 5.677171 4.877654 5 1 0 3.376040 5.429664 3.957817 6 7 0 5.317178 7.407686 0.969221 7 7 0 4.493999 6.002637 2.518426 8 7 0 4.996589 7.113320 3.109807 9 7 0 2.017303 7.547412 8.471934 10 7 0 -0.449372 9.374770 15.437102 11 6 0 4.706588 6.229366 1.236530 12 6 0 5.477592 7.936962 2.169243 13 6 0 4.934304 7.259638 4.554740 14 6 0 3.530821 6.986901 5.059492 15 6 0 2.381044 8.044358 4.920955 16 6 0 1.044950 7.520006 4.567167 17 6 0 0.091355 8.347398 4.105520 18 6 0 0.283937 9.777860 4.192992 19 6 0 1.559370 10.217600 4.182326 20 6 0 2.589807 9.395662 4.384943 21 6 0 3.040287 7.614705 6.291617 22 6 0 2.291238 6.927542 7.363597 23 6 0 1.091177 5.481711 8.896180 24 6 0 1.333748 6.743506 9.357611 25 6 0 0.942742 7.293561 10.668697 26 6 0 0.246056 6.522701 11.606167 27 6 0 -0.114110 7.052522 12.832178 28 6 0 0.220524 8.374469 13.142551 29 6 0 0.916201 9.154837 12.215200 30 6 0 1.271236 8.614242 10.991303 31 6 0 -0.150220 8.927969 14.412037 32 1 0 4.411139 5.520663 0.476184 33 1 0 5.924902 8.892561 2.399253 34 1 0 0.837903 6.466531 4.696107 35 1 0 -0.579214 10.398178 4.428320 36 1 0 3.647495 8.419839 6.691306 37 1 0 0.581953 4.666751 9.388041 38 1 0 -0.021179 5.496574 11.382692 39 1 0 -0.653609 6.447252 13.551223 40 1 0 1.175384 10.179316 12.456025 41 1 0 1.810054 9.212343 10.267569 42 1 0 5.279399 8.255997 4.811001 43 1 0 5.595630 6.521751 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596861 7.039979 4.062200 4.797272 4.075818 7 N 5.585469 6.053610 4.041089 2.739922 1.910491 8 N 5.634120 6.203297 2.977524 2.938952 2.485959 9 N 2.562880 5.662596 5.324174 4.204219 5.168005 10 N 9.352100 11.780131 12.252526 11.749576 12.726808 11 C 6.837408 6.567955 4.513247 4.002398 3.132935 12 C 6.900926 6.793330 3.015166 4.232009 3.728547 13 C 4.671336 6.139577 2.757837 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692053 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806887 3.189798 17 C 4.739977 1.344683 3.989208 4.125056 4.395923 18 C 5.670210 2.401868 3.558765 5.043544 5.340713 19 C 5.856435 3.583570 2.339761 4.857474 5.125916 20 C 5.130310 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514581 5.441576 24 C 2.543167 6.206880 6.648840 4.946412 5.920719 25 C 3.989188 7.223345 7.694778 6.401064 7.377734 26 C 4.705632 8.067685 9.028237 7.372821 8.335994 27 C 6.079492 9.153587 10.067872 8.703477 9.673112 28 C 6.767467 9.479549 9.956482 9.170769 10.148325 29 C 6.299385 8.779554 8.771131 8.418774 9.386804 30 C 4.984025 7.641806 7.562193 7.035100 8.002604 31 C 8.196991 10.736016 11.210940 10.596834 11.574255 32 H 7.352591 6.859497 5.487618 4.584222 3.633384 33 H 7.406391 7.252375 2.738014 4.923510 4.573563 34 H 3.017620 2.587214 4.482714 2.439741 2.839419 35 H 6.320951 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619684 3.027366 3.327139 4.060394 37 H 2.444654 6.690339 8.095195 5.282462 6.154372 38 H 4.431440 8.050419 9.367190 7.234402 8.165436 39 H 6.775355 9.894528 11.080580 9.497881 10.454998 40 H 7.123134 9.273403 8.911452 9.030939 9.981063 41 H 4.918593 7.251281 6.640925 6.581447 7.521566 42 H 5.267239 6.497880 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149552 0.000000 10 N 15.698475 14.237289 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433206 1.453658 4.892455 12.324105 14 C 4.483129 2.890243 2.442484 3.774874 11.368318 15 C 4.964114 3.795437 3.314840 3.603986 10.971354 16 C 5.586570 4.289019 4.231399 4.024106 11.127832 17 C 6.166737 5.234505 5.155163 4.838887 11.390902 18 C 6.429925 5.897551 5.521065 5.127261 11.275204 19 C 5.686895 5.398752 4.754085 5.073495 11.463656 20 C 4.801849 4.315374 3.553542 4.521868 11.462429 21 C 5.792667 4.353046 3.768610 2.409317 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045024 9.752155 3.743095 4.826384 27 C 13.052003 11.345061 10.983963 4.878480 3.505833 28 C 13.232555 11.694452 11.182900 5.072188 2.591202 29 C 12.202179 10.805758 10.184574 4.219985 3.506254 30 C 10.875088 9.433786 8.845847 2.835835 4.827424 31 C 14.591539 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345489 14.520655 34 H 5.902487 4.280715 4.497705 4.100751 11.201960 35 H 7.461624 6.978966 6.604418 5.587449 11.057012 36 H 6.046036 4.896158 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960830 9.809816 4.102908 5.626899 39 H 13.959925 12.182699 11.890818 5.843226 3.488354 40 H 12.521304 11.278906 10.552428 4.848579 3.489119 41 H 10.100297 8.806531 8.111318 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151342 2.778081 2.083249 5.079796 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696114 1.568245 0.000000 16 C 5.115319 5.056897 3.898079 2.589621 1.478262 17 C 5.832455 5.738395 4.983891 3.819809 2.449376 18 C 6.394710 5.870138 5.300775 4.368356 2.816526 19 C 5.872708 4.960472 4.503156 3.885030 2.437971 20 C 4.941528 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024779 4.833239 4.740566 25 C 10.211014 9.655027 7.301656 6.185093 5.972349 26 C 11.292110 10.882309 8.499727 7.339218 7.180924 27 C 12.584744 12.072595 9.697699 8.585131 8.354459 28 C 12.902696 12.175454 9.859669 8.844165 8.507142 29 C 11.977337 11.100034 8.855482 7.920880 7.522296 30 C 10.613429 9.796984 7.528769 6.552888 6.197223 31 C 14.299127 13.510751 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195348 5.483969 4.174865 2.766702 2.218418 35 H 7.450249 6.917074 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003619 8.618941 7.404096 7.349553 39 H 13.432455 13.013852 10.621744 9.482097 9.286624 40 H 12.407601 11.373435 9.224115 8.393348 7.923947 41 H 9.942220 8.981110 6.797824 5.919266 5.502409 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118376 4.179778 4.712357 4.634717 3.879838 23 C 4.785095 5.671176 6.420943 6.698379 6.157611 24 C 4.861554 5.630317 6.081340 6.237292 5.773997 25 C 6.106586 6.701547 6.967103 7.141656 6.827681 26 C 7.154045 7.720956 8.096459 8.395861 8.117460 27 C 8.358969 8.824596 9.067604 9.361528 9.173727 28 C 8.657193 9.037995 9.059146 9.245284 9.129734 29 C 7.821870 8.191412 8.071166 8.128358 8.010735 30 C 6.520589 6.991233 6.967481 7.001139 6.781832 31 C 10.016599 10.325683 10.263512 10.451452 10.405245 32 H 5.662574 6.310550 6.998014 6.627918 5.797523 33 H 5.513410 6.102362 5.985127 4.898260 3.913941 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404465 3.726552 2.718501 37 H 5.621054 6.457003 7.293887 7.672466 7.171128 38 H 7.189039 7.816464 8.373428 8.753942 8.425475 39 H 9.205930 9.663686 9.977395 10.338715 10.160392 40 H 8.326044 8.617539 8.320670 8.282693 8.231468 41 H 5.995329 6.455456 6.288826 6.172809 5.936912 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478683 10.911474 33 H 5.010432 6.458291 8.786858 8.609058 9.785828 34 H 2.952024 3.072494 4.321416 4.695977 6.030489 35 H 4.931570 5.375934 6.850083 6.427594 7.134235 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475072 6.207049 7.351563 43 H 3.058295 4.074052 6.035940 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776005 11.401621 33 H 11.073969 12.194316 12.174843 11.023098 9.775346 34 H 6.935587 8.212513 8.681233 7.985604 6.665579 35 H 8.198895 9.057294 8.981804 8.026062 7.048358 36 H 6.270947 7.330044 7.305118 6.205932 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632099 9.740512 9.747871 8.641040 7.374947 43 H 8.488622 9.694614 9.918447 8.981532 7.667518 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071463 5.609851 6.085944 0.000000 35 H 10.100503 8.019548 6.977644 4.187813 0.000000 36 H 8.619195 6.900444 4.881779 3.961065 5.186521 37 H 6.628317 9.737198 9.759495 5.031796 7.667881 38 H 4.579089 11.772763 11.295609 6.810967 8.526454 39 H 2.673642 14.052291 13.176600 8.979870 9.941967 40 H 2.673776 13.254801 11.196085 8.609006 8.220132 41 H 4.593491 10.782643 8.885080 6.286951 6.419629 42 H 11.050440 5.198708 2.576512 4.789809 6.249698 43 H 11.273964 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634286 2.242991 0.000000 39 H 8.333610 4.693493 2.450771 0.000000 40 H 6.514528 6.336644 4.950947 4.298020 0.000000 41 H 4.098038 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882436 10.717445 8.887547 43 H 3.194804 6.906399 8.552338 10.579203 9.395738 41 42 43 41 H 0.000000 42 H 6.536444 0.000000 43 H 7.011106 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405643215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2753 1316. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2828 2679. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 -0.000000005 -0.000000491 2 9 0.000000671 0.000001953 -0.000000430 3 9 0.000001239 -0.000000153 0.000000676 4 8 -0.000000452 -0.000000026 -0.000000228 5 1 -0.000000398 0.000000096 -0.000000213 6 7 0.000000890 -0.000000097 0.000000432 7 7 0.000000059 -0.000000032 0.000000073 8 7 0.000000438 -0.000000439 0.000000351 9 7 -0.000000382 -0.000000234 0.000000065 10 7 -0.000000683 -0.000000629 -0.000000202 11 6 0.000000313 0.000000065 0.000000173 12 6 0.000000926 -0.000000433 0.000000661 13 6 0.000000265 -0.000000648 0.000000351 14 6 0.000000088 -0.000000206 0.000000069 15 6 0.000000559 0.000000368 0.000000081 16 6 0.000000383 0.000000851 -0.000000175 17 6 0.000000561 0.000001324 -0.000000244 18 6 0.000001405 0.000001345 0.000000144 19 6 0.000001532 0.000000678 0.000000437 20 6 0.000001149 0.000000427 0.000000361 21 6 0.000000148 -0.000000212 0.000000128 22 6 -0.000000347 -0.000000146 -0.000000066 23 6 -0.000001111 0.000000097 -0.000000548 24 6 -0.000000708 -0.000000126 -0.000000358 25 6 -0.000000713 -0.000000249 -0.000000250 26 6 -0.000001100 -0.000000133 -0.000000540 27 6 -0.000001160 -0.000000349 -0.000000487 28 6 -0.000000679 -0.000000454 -0.000000236 29 6 -0.000000222 -0.000000440 -0.000000002 30 6 -0.000000285 -0.000000473 0.000000014 31 6 -0.000000717 -0.000000402 0.000000164 32 1 0.000000202 0.000000345 -0.000000047 33 1 0.000001261 -0.000000638 0.000000850 34 1 -0.000000101 0.000000916 -0.000000429 35 1 0.000001492 0.000001577 0.000000121 36 1 0.000000378 -0.000000539 0.000000411 37 1 -0.000001545 0.000000163 -0.000000830 38 1 -0.000001531 0.000000014 -0.000000731 39 1 -0.000001519 -0.000000153 -0.000000645 40 1 0.000000113 -0.000000650 0.000000346 41 1 0.000000087 -0.000000500 0.000000262 42 1 0.000000605 -0.000000846 0.000000634 43 1 -0.000000125 -0.000001009 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000067 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 89 DE= 2.27D-12 DEPred=-3.29D-12 R=-6.91D-01 Trust test=-6.91D-01 RLast= 7.69D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00048 0.00145 0.00190 0.00378 0.00955 Eigenvalues --- 0.01196 0.01490 0.01545 0.01574 0.01823 Eigenvalues --- 0.01857 0.01942 0.01992 0.02046 0.02114 Eigenvalues --- 0.02129 0.02166 0.02173 0.02184 0.02218 Eigenvalues --- 0.02233 0.02237 0.02249 0.02253 0.02402 Eigenvalues --- 0.02452 0.02530 0.02587 0.02635 0.02658 Eigenvalues --- 0.02850 0.03718 0.04837 0.05324 0.05594 Eigenvalues --- 0.05766 0.05888 0.06640 0.06737 0.07552 Eigenvalues --- 0.07918 0.08617 0.09138 0.10060 0.12525 Eigenvalues --- 0.12986 0.14655 0.15838 0.15920 0.15933 Eigenvalues --- 0.15996 0.16003 0.16015 0.16027 0.16105 Eigenvalues --- 0.16698 0.17678 0.19750 0.20841 0.21364 Eigenvalues --- 0.22039 0.22562 0.22901 0.22977 0.23983 Eigenvalues --- 0.24255 0.24314 0.24417 0.24593 0.24992 Eigenvalues --- 0.25177 0.25887 0.26113 0.27270 0.28369 Eigenvalues --- 0.29338 0.29988 0.30657 0.31992 0.32323 Eigenvalues --- 0.33319 0.34257 0.34446 0.35024 0.35069 Eigenvalues --- 0.35274 0.35355 0.35395 0.35472 0.35482 Eigenvalues --- 0.35539 0.35618 0.35646 0.35841 0.35919 Eigenvalues --- 0.36002 0.36275 0.36918 0.40679 0.42247 Eigenvalues --- 0.42764 0.43894 0.43963 0.46059 0.46469 Eigenvalues --- 0.46945 0.48034 0.48394 0.49321 0.50193 Eigenvalues --- 0.51282 0.51554 0.52260 0.52942 0.53580 Eigenvalues --- 0.54446 0.56383 0.57125 0.59214 0.61094 Eigenvalues --- 0.65050 0.67863 1.35917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.26587172D-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: 0.42686 0.57314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 0.00000 2.96356 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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-0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.383243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734454 5.275611 7.319859 2 9 0 -1.123710 7.877810 3.771982 3 9 0 3.834781 9.718637 3.963122 4 8 0 3.139272 5.677169 4.877651 5 1 0 3.376037 5.429664 3.957811 6 7 0 5.317161 7.407690 0.969210 7 7 0 4.493987 6.002639 2.518416 8 7 0 4.996583 7.113319 3.109796 9 7 0 2.017313 7.547409 8.471935 10 7 0 -0.449412 9.374783 15.437081 11 6 0 4.706569 6.229371 1.236519 12 6 0 5.477584 7.936962 2.169232 13 6 0 4.934307 7.259633 4.554731 14 6 0 3.530827 6.986897 5.059490 15 6 0 2.381052 8.044357 4.920963 16 6 0 1.044954 7.520008 4.567185 17 6 0 0.091358 8.347404 4.105545 18 6 0 0.283943 9.777865 4.193017 19 6 0 1.559377 10.217602 4.182341 20 6 0 2.589814 9.395662 4.384951 21 6 0 3.040302 7.614699 6.291620 22 6 0 2.291256 6.927535 7.363602 23 6 0 1.091203 5.481701 8.896189 24 6 0 1.333762 6.743501 9.357614 25 6 0 0.942746 7.293559 10.668695 26 6 0 0.246053 6.522702 11.606162 27 6 0 -0.114123 7.052526 12.832168 28 6 0 0.220506 8.374474 13.142539 29 6 0 0.916190 9.154840 12.215191 30 6 0 1.271235 8.614242 10.991299 31 6 0 -0.150250 8.927979 14.412021 32 1 0 4.411114 5.520671 0.476172 33 1 0 5.924898 8.892560 2.399243 34 1 0 0.837906 6.466535 4.696126 35 1 0 -0.579204 10.398185 4.428350 36 1 0 3.647515 8.419831 6.691307 37 1 0 0.581985 4.666740 9.388052 38 1 0 -0.021180 5.496574 11.382688 39 1 0 -0.653628 6.447258 13.551210 40 1 0 1.175368 10.179321 12.456015 41 1 0 1.810057 9.212342 10.267568 42 1 0 5.279406 8.255990 4.810992 43 1 0 5.595635 6.521743 5.015342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246710 0.000000 3 F 5.951431 5.292618 0.000000 4 O 2.845899 4.923245 4.201614 0.000000 5 H 3.744581 5.125980 4.313440 0.981540 0.000000 6 N 7.596861 7.039983 4.062196 4.797272 4.075818 7 N 5.585467 6.053612 4.041086 2.739922 1.910490 8 N 5.634118 6.203300 2.977522 2.938952 2.485959 9 N 2.562880 5.662575 5.324173 4.204221 5.168006 10 N 9.352101 11.780075 12.252522 11.749578 12.726809 11 C 6.837408 6.567958 4.513243 4.002398 3.132935 12 C 6.900925 6.793334 3.015164 4.232009 3.728546 13 C 4.671332 6.139578 2.757837 2.414668 2.476551 14 C 3.356296 4.910817 2.959192 1.379046 1.913800 15 C 3.720046 3.692053 2.415367 2.486032 2.958763 16 C 3.618002 2.337408 3.603053 2.806887 3.189800 17 C 4.739988 1.344683 3.989208 4.125055 4.395924 18 C 5.670221 2.401868 3.558764 5.043544 5.340713 19 C 5.856444 3.583571 2.339761 4.857474 5.125916 20 C 5.130316 4.058308 1.353586 3.791022 4.065677 21 C 2.869468 4.874095 3.237230 2.400651 3.214616 22 C 1.743788 5.046261 4.662186 2.909038 3.875536 23 C 1.714952 6.074922 7.057903 4.514581 5.441576 24 C 2.543167 6.206860 6.648840 4.946413 5.920720 25 C 3.989188 7.223312 7.694776 6.401065 7.377735 26 C 4.705631 8.067648 9.028235 7.372822 8.335994 27 C 6.079492 9.153543 10.067868 8.703479 9.673113 28 C 6.767467 9.479501 9.956478 9.170771 10.148326 29 C 6.299385 8.779509 8.771128 8.418776 9.386805 30 C 4.984025 7.641770 7.562191 7.035102 8.002605 31 C 8.196991 10.735964 11.210936 10.596836 11.574256 32 H 7.352592 6.859500 5.487613 4.584221 3.633383 33 H 7.406389 7.252379 2.738013 4.923511 4.573563 34 H 3.017627 2.587214 4.482714 2.439741 2.839423 35 H 6.320964 2.660751 4.490154 6.026353 6.368009 36 H 3.733764 5.619683 3.027369 3.327139 4.060394 37 H 2.444654 6.690337 8.095197 5.282462 6.154372 38 H 4.431440 8.050386 9.367188 7.234403 8.165437 39 H 6.775355 9.894482 11.080576 9.497882 10.454999 40 H 7.123134 9.273357 8.911449 9.030941 9.981064 41 H 4.918593 7.251249 6.640924 6.581449 7.521567 42 H 5.267234 6.497881 2.223772 3.351856 3.512670 43 H 4.666086 6.966668 3.798408 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149555 0.000000 10 N 15.698475 14.237291 13.665103 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602480 13 C 3.608941 2.433206 1.453658 4.892460 12.324117 14 C 4.483129 2.890242 2.442484 3.774875 11.368320 15 C 4.964115 3.795437 3.314840 3.603979 10.971340 16 C 5.586573 4.289020 4.231401 4.024091 11.127801 17 C 6.166740 5.234505 5.155165 4.838870 11.390859 18 C 6.429925 5.897549 5.521064 5.127246 11.275162 19 C 5.686893 5.398749 4.754084 5.073485 11.463627 20 C 4.801848 4.315372 3.553540 4.521862 11.462413 21 C 5.792667 4.353046 3.768610 2.409317 9.945625 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187227 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251776 1.377656 6.860268 25 C 10.640890 8.983587 8.579221 2.458635 5.385825 26 C 11.817110 10.045025 9.752158 3.743095 4.826384 27 C 13.052003 11.345062 10.983967 4.878480 3.505833 28 C 13.232555 11.694454 11.182905 5.072188 2.591202 29 C 12.202179 10.805760 10.184579 4.219985 3.506254 30 C 10.875089 9.433788 8.845851 2.835835 4.827425 31 C 14.591540 13.099023 12.550823 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195916 33 H 2.149227 3.226973 2.128932 7.345492 14.520661 34 H 5.902491 4.280719 4.497707 4.100735 11.201929 35 H 7.461624 6.978964 6.604418 5.587433 11.056960 36 H 6.046036 4.896157 4.044030 2.566966 9.704911 37 H 10.040498 8.017499 8.055490 3.346295 7.734352 38 H 11.857098 9.960831 9.809819 4.102908 5.626899 39 H 13.959925 12.182700 11.890822 5.843226 3.488354 40 H 12.521305 11.278908 10.552434 4.848579 3.489119 41 H 10.100297 8.806533 8.111322 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954376 12.123730 43 H 4.151342 2.778082 2.083249 5.079805 12.381239 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696114 1.568246 0.000000 16 C 5.115321 5.056900 3.898079 2.589621 1.478262 17 C 5.832456 5.738397 4.983892 3.819809 2.449376 18 C 6.394709 5.870139 5.300775 4.368356 2.816526 19 C 5.872705 4.960471 4.503155 3.885030 2.437971 20 C 4.941525 3.921279 3.176176 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617058 2.687348 23 C 8.502965 8.397654 6.064549 4.789325 4.902380 24 C 8.808651 8.382627 6.024783 4.833239 4.740560 25 C 10.211014 9.655029 7.301663 6.185094 5.972340 26 C 11.292109 10.882311 8.499734 7.339218 7.180915 27 C 12.584743 12.072598 9.697707 8.585132 8.354448 28 C 12.902696 12.175457 9.859678 8.844167 8.507130 29 C 11.977337 11.100038 8.855492 7.920882 7.522284 30 C 10.613428 9.796987 7.528777 6.552890 6.197212 31 C 14.299127 13.510755 11.216161 10.236599 9.862477 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195352 5.483973 4.174866 2.766701 2.218418 35 H 7.450248 6.917074 6.345494 5.378437 3.813960 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268306 9.315181 7.001914 5.728459 5.882161 38 H 11.217546 11.003621 8.618946 7.404097 7.349545 39 H 13.432454 13.013855 10.621752 9.482098 9.286613 40 H 12.407601 11.373440 9.224126 8.393351 7.923935 41 H 9.942220 8.981113 6.797832 5.919267 5.502400 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743268 4.084230 3.662963 2.647670 22 C 3.118371 4.179774 4.712355 4.634717 3.879838 23 C 4.785092 5.671173 6.420943 6.698380 6.157612 24 C 4.861541 5.630302 6.081327 6.237284 5.773993 25 C 6.106566 6.701521 6.967080 7.141641 6.827672 26 C 7.154024 7.720928 8.096434 8.395845 8.117450 27 C 8.358944 8.824562 9.067572 9.361507 9.173715 28 C 8.657166 9.037958 9.059111 9.245261 9.129721 29 C 7.821845 8.191377 8.071132 8.128335 8.010723 30 C 6.520567 6.991203 6.967453 7.001121 6.781822 31 C 10.016571 10.325642 10.263473 10.451426 10.405230 32 H 5.662576 6.310551 6.998012 6.627914 5.797520 33 H 5.513413 6.102365 5.985128 4.898260 3.913941 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397462 4.404467 3.726555 2.718503 37 H 5.621053 6.457003 7.293889 7.672469 7.171129 38 H 7.189020 7.816438 8.373406 8.753928 8.425467 39 H 9.205905 9.663651 9.977363 10.338694 10.160380 40 H 8.326019 8.617502 8.320633 8.282669 8.231455 41 H 5.995310 6.455430 6.288800 6.172793 5.936902 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822995 7.722884 6.621362 5.702742 4.228293 32 H 6.331154 7.342326 9.050967 9.478682 10.911472 33 H 5.010432 6.458292 8.786858 8.609060 9.785831 34 H 2.952021 3.072487 4.321410 4.695961 6.030468 35 H 4.931571 5.375932 6.850084 6.427580 7.134209 36 H 1.084756 2.125644 4.475359 3.908033 4.940028 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650133 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458041 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207053 7.351570 43 H 3.058294 4.074053 6.035939 6.088355 7.362437 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643395 12.776003 11.401619 33 H 11.073972 12.194320 12.174848 11.023103 9.775350 34 H 6.935563 8.212486 8.681205 7.985578 6.665555 35 H 8.198866 9.057256 8.981761 8.026020 7.048324 36 H 6.270951 7.330049 7.305124 6.205938 4.916750 37 H 2.911607 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632106 9.740521 9.747881 8.641051 7.374956 43 H 8.488635 9.694630 9.918466 8.981550 7.667532 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461631 4.166459 0.000000 34 H 10.071434 5.609856 6.085948 0.000000 35 H 10.100455 8.019546 6.977645 4.187813 0.000000 36 H 8.619202 6.900443 4.881779 3.961063 5.186522 37 H 6.628317 9.737198 9.759494 5.031792 7.667885 38 H 4.579089 11.772761 11.295612 6.810945 8.526429 39 H 2.673642 14.052288 13.176604 8.979842 9.941928 40 H 2.673777 13.254799 11.196091 8.608980 8.220087 41 H 4.593491 10.782641 8.885084 6.286931 6.419599 42 H 11.050452 5.198708 2.576512 4.789809 6.249698 43 H 11.273985 4.796801 3.545865 4.768746 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634290 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514535 6.336643 4.950947 4.298020 0.000000 41 H 4.098044 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882442 10.717454 8.887559 43 H 3.194803 6.906396 8.552349 10.579219 9.395756 41 42 43 41 H 0.000000 42 H 6.536452 0.000000 43 H 7.011119 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202534 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4410579250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000021 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2149 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1149 254. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000971 0.000000186 -0.000000543 2 9 0.000000549 0.000001878 -0.000000501 3 9 0.000001549 -0.000000011 0.000000612 4 8 -0.000000419 -0.000000006 -0.000000157 5 1 -0.000000392 0.000000077 -0.000000256 6 7 0.000000886 -0.000000151 0.000000512 7 7 0.000000053 -0.000000127 0.000000068 8 7 0.000000455 -0.000000369 0.000000388 9 7 -0.000000203 -0.000000283 -0.000000135 10 7 -0.000000629 -0.000000616 -0.000000075 11 6 0.000000402 0.000000093 0.000000089 12 6 0.000000884 -0.000000391 0.000000562 13 6 0.000000172 -0.000000700 0.000000412 14 6 0.000000086 0.000000058 0.000000173 15 6 0.000000308 -0.000000067 0.000000125 16 6 0.000000324 0.000000964 -0.000000231 17 6 0.000001067 0.000001477 -0.000000142 18 6 0.000001218 0.000001187 0.000000162 19 6 0.000001181 0.000000936 0.000000347 20 6 0.000001130 0.000000159 0.000000560 21 6 0.000000067 -0.000000313 0.000000204 22 6 -0.000000304 -0.000000101 -0.000000195 23 6 -0.000001218 0.000000006 -0.000000598 24 6 -0.000000719 -0.000000105 -0.000000228 25 6 -0.000000739 -0.000000223 -0.000000248 26 6 -0.000001203 -0.000000128 -0.000000493 27 6 -0.000001157 -0.000000168 -0.000000455 28 6 -0.000000688 -0.000000422 -0.000000136 29 6 -0.000000258 -0.000000558 0.000000153 30 6 -0.000000250 -0.000000417 0.000000064 31 6 -0.000000669 -0.000000529 -0.000000189 32 1 0.000000218 0.000000337 -0.000000026 33 1 0.000001244 -0.000000641 0.000000853 34 1 -0.000000071 0.000001045 -0.000000441 35 1 0.000001610 0.000001530 0.000000075 36 1 0.000000349 -0.000000552 0.000000367 37 1 -0.000001570 0.000000130 -0.000000795 38 1 -0.000001548 0.000000002 -0.000000757 39 1 -0.000001511 -0.000000151 -0.000000675 40 1 0.000000148 -0.000000683 0.000000340 41 1 0.000000114 -0.000000501 0.000000244 42 1 0.000000615 -0.000000838 0.000000632 43 1 -0.000000110 -0.000001012 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000051 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 90 DE= -1.27D-11 DEPred=-1.38D-11 R= 9.21D-01 Trust test= 9.21D-01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00046 0.00168 0.00261 0.00344 0.00955 Eigenvalues --- 0.01160 0.01508 0.01547 0.01577 0.01826 Eigenvalues --- 0.01859 0.01947 0.01983 0.02043 0.02114 Eigenvalues --- 0.02126 0.02150 0.02171 0.02186 0.02217 Eigenvalues --- 0.02233 0.02236 0.02248 0.02251 0.02408 Eigenvalues --- 0.02451 0.02529 0.02593 0.02633 0.02690 Eigenvalues --- 0.02829 0.03724 0.04443 0.05294 0.05587 Eigenvalues --- 0.05746 0.05857 0.06580 0.06718 0.07552 Eigenvalues --- 0.07943 0.08415 0.09147 0.09871 0.12455 Eigenvalues --- 0.13111 0.14405 0.15843 0.15927 0.15935 Eigenvalues --- 0.15991 0.16003 0.16006 0.16022 0.16093 Eigenvalues --- 0.16652 0.17641 0.19723 0.20783 0.21296 Eigenvalues --- 0.22037 0.22535 0.22864 0.22950 0.23994 Eigenvalues --- 0.24183 0.24306 0.24406 0.24649 0.24993 Eigenvalues --- 0.25164 0.25827 0.26137 0.27237 0.28273 Eigenvalues --- 0.29296 0.29931 0.30724 0.31862 0.32403 Eigenvalues --- 0.33333 0.34253 0.34426 0.35019 0.35084 Eigenvalues --- 0.35267 0.35358 0.35402 0.35470 0.35477 Eigenvalues --- 0.35558 0.35611 0.35649 0.35842 0.35919 Eigenvalues --- 0.36005 0.36274 0.36895 0.40632 0.42233 Eigenvalues --- 0.42761 0.43471 0.44339 0.46054 0.46396 Eigenvalues --- 0.46940 0.47841 0.48348 0.49274 0.50168 Eigenvalues --- 0.51210 0.51522 0.52201 0.53028 0.53562 Eigenvalues --- 0.54444 0.56385 0.57136 0.59227 0.61091 Eigenvalues --- 0.65045 0.67646 1.34326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.41953393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93031 0.06969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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-0.00000 0.00000 0.00000 0.00000 0.00016 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D95 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.069619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734403 5.275628 7.319842 2 9 0 -1.123705 7.877793 3.771921 3 9 0 3.834775 9.718644 3.963132 4 8 0 3.139269 5.677173 4.877656 5 1 0 3.376044 5.429664 3.957820 6 7 0 5.317182 7.407688 0.969228 7 7 0 4.494008 6.002635 2.518433 8 7 0 4.996592 7.113321 3.109813 9 7 0 2.017298 7.547414 8.471934 10 7 0 -0.449349 9.374764 15.437114 11 6 0 4.706598 6.229364 1.236537 12 6 0 5.477591 7.936965 2.169249 13 6 0 4.934302 7.259641 4.554746 14 6 0 3.530818 6.986903 5.059494 15 6 0 2.381039 8.044358 4.920950 16 6 0 1.044949 7.520003 4.567155 17 6 0 0.091356 8.347393 4.105500 18 6 0 0.283934 9.777855 4.192973 19 6 0 1.559365 10.217599 4.182315 20 6 0 2.589802 9.395663 4.384940 21 6 0 3.040277 7.614707 6.291616 22 6 0 2.291228 6.927545 7.363595 23 6 0 1.091162 5.481716 8.896177 24 6 0 1.333740 6.743509 9.357610 25 6 0 0.942741 7.293561 10.668699 26 6 0 0.246055 6.522702 11.606169 27 6 0 -0.114105 7.052522 12.832183 28 6 0 0.220535 8.374466 13.142558 29 6 0 0.916212 9.154833 12.215206 30 6 0 1.271241 8.614241 10.991307 31 6 0 -0.150202 8.927965 14.412047 32 1 0 4.411154 5.520659 0.476191 33 1 0 5.924896 8.892568 2.399259 34 1 0 0.837903 6.466528 4.696094 35 1 0 -0.579221 10.398171 4.428292 36 1 0 3.647482 8.419844 6.691306 37 1 0 0.581935 4.666757 9.388036 38 1 0 -0.021185 5.496577 11.382693 39 1 0 -0.653604 6.447252 13.551228 40 1 0 1.175400 10.179311 12.456033 41 1 0 1.810059 9.212342 10.267573 42 1 0 5.279396 8.256000 4.811007 43 1 0 5.595627 6.521754 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246694 0.000000 3 F 5.951425 5.292619 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125977 4.313446 0.981540 0.000000 6 N 7.596860 7.039965 4.062206 4.797270 4.075817 7 N 5.585471 6.053607 4.041097 2.739923 1.910491 8 N 5.634122 6.203292 2.977529 2.938952 2.485959 9 N 2.562880 5.662612 5.324168 4.204219 5.168005 10 N 9.352101 11.780171 12.252520 11.749575 12.726807 11 C 6.837409 6.567947 4.513255 4.002398 3.132935 12 C 6.900926 6.793318 3.015168 4.232007 3.728545 13 C 4.671340 6.139575 2.757837 2.414668 2.476551 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720038 3.692052 2.415367 2.486031 2.958763 16 C 3.617990 2.337407 3.603054 2.806886 3.189798 17 C 4.739973 1.344683 3.989208 4.125055 4.395922 18 C 5.670205 2.401867 3.558765 5.043543 5.340712 19 C 5.856432 3.583571 2.339762 4.857475 5.125918 20 C 5.130306 4.058307 1.353586 3.791022 4.065680 21 C 2.869468 4.874098 3.237224 2.400650 3.214616 22 C 1.743788 5.046272 4.662180 2.909037 3.875535 23 C 1.714952 6.074934 7.057897 4.514582 5.441577 24 C 2.543168 6.206897 6.648835 4.946412 5.920720 25 C 3.989188 7.223370 7.694772 6.401064 7.377734 26 C 4.705632 8.067711 9.028232 7.372821 8.335994 27 C 6.079493 9.153618 10.067866 8.703478 9.673113 28 C 6.767467 9.479584 9.956476 9.170769 10.148325 29 C 6.299385 8.779588 8.771124 8.418773 9.386803 30 C 4.984025 7.641836 7.562186 7.035099 8.002603 31 C 8.196991 10.736054 11.210934 10.596833 11.574255 32 H 7.352592 6.859489 5.487627 4.584221 3.633384 33 H 7.406390 7.252361 2.738011 4.923508 4.573561 34 H 3.017617 2.587213 4.482715 2.439740 2.839418 35 H 6.320946 2.660750 4.490154 6.026352 6.368008 36 H 3.733768 5.619685 3.027357 3.327139 4.060394 37 H 2.444654 6.690345 8.095191 5.282464 6.154373 38 H 4.431440 8.050441 9.367186 7.234403 8.165438 39 H 6.775356 9.894559 11.080575 9.497881 10.454999 40 H 7.123134 9.273439 8.911446 9.030937 9.981062 41 H 4.918592 7.251309 6.640918 6.581445 7.521565 42 H 5.267242 6.497880 2.223770 3.351855 3.512670 43 H 4.666100 6.966665 3.798408 2.601149 2.690281 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197522 6.630582 6.149551 0.000000 10 N 15.698472 14.237288 13.665092 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200641 14.602470 13 C 3.608941 2.433206 1.453658 4.892453 12.324098 14 C 4.483128 2.890244 2.442484 3.774873 11.368316 15 C 4.964110 3.795439 3.314839 3.603991 10.971362 16 C 5.586562 4.289018 4.231396 4.024116 11.127851 17 C 6.166726 5.234503 5.155159 4.838901 11.390932 18 C 6.429916 5.897550 5.521062 5.127273 11.275234 19 C 5.686890 5.398755 4.754085 5.073502 11.463674 20 C 4.801847 4.315378 3.553543 4.521870 11.462436 21 C 5.792665 4.353047 3.768610 2.409316 9.945624 22 C 7.090477 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169137 2.303219 7.766136 24 C 9.309882 7.570372 7.251773 1.377656 6.860268 25 C 10.640888 8.983586 8.579216 2.458635 5.385824 26 C 11.817108 10.045025 9.752153 3.743095 4.826384 27 C 13.052001 11.345061 10.983961 4.878480 3.505833 28 C 13.232552 11.694451 11.182896 5.072188 2.591202 29 C 12.202176 10.805757 10.184569 4.219985 3.506254 30 C 10.875085 9.433785 8.845843 2.835835 4.827425 31 C 14.591536 13.099019 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345485 14.520647 34 H 5.902479 4.280714 4.497701 4.100762 11.201980 35 H 7.461614 6.978965 6.604416 5.587465 11.057052 36 H 6.046035 4.896159 4.044031 2.566959 9.704899 37 H 10.040498 8.017502 8.055492 3.346295 7.734353 38 H 11.857098 9.960832 9.809816 4.102909 5.626899 39 H 13.959923 12.182699 11.890816 5.843226 3.488354 40 H 12.521300 11.278904 10.552423 4.848579 3.489119 41 H 10.100293 8.806530 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068757 4.954369 12.123708 43 H 4.151342 2.778079 2.083249 5.079792 12.381205 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611933 1.516220 0.000000 15 C 4.719886 4.143914 2.696115 1.568246 0.000000 16 C 5.115314 5.056889 3.898078 2.589621 1.478261 17 C 5.832449 5.738384 4.983890 3.819809 2.449376 18 C 6.394706 5.870129 5.300775 4.368356 2.816526 19 C 5.872708 4.960466 4.503157 3.885031 2.437972 20 C 4.941529 3.921277 3.176178 2.672575 1.468644 21 C 5.499966 4.799819 2.594247 1.467274 1.580481 22 C 6.622863 6.176817 3.871145 2.617057 2.687350 23 C 8.502967 8.397653 6.064550 4.789326 4.902381 24 C 8.808652 8.382623 6.024777 4.833239 4.740569 25 C 10.211014 9.655024 7.301652 6.185092 5.972354 26 C 11.292111 10.882306 8.499724 7.339217 7.180929 27 C 12.584744 12.072592 9.697694 8.585131 8.354465 28 C 12.902696 12.175449 9.859662 8.844164 8.507149 29 C 11.977336 11.100029 8.855476 7.920878 7.522303 30 C 10.613428 9.796979 7.528763 6.552887 6.197229 31 C 14.299127 13.510746 11.216143 10.236595 9.862498 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879905 4.054629 4.431400 34 H 5.195343 5.483962 4.174864 2.766702 2.218417 35 H 7.450243 6.917064 6.345494 5.378437 3.813960 36 H 5.972807 4.902190 2.750793 2.174797 2.208852 37 H 9.268308 9.315181 7.001916 5.728461 5.882161 38 H 11.217549 11.003617 8.618939 7.404097 7.349557 39 H 13.432455 13.013848 10.621740 9.482097 9.286630 40 H 12.407600 11.373429 9.224107 8.393346 7.923955 41 H 9.942218 8.981104 6.797818 5.919263 5.502416 42 H 4.148757 2.668324 1.085122 2.174828 2.908152 43 H 3.892995 3.180745 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084231 3.662963 2.647668 22 C 3.118380 4.179783 4.712361 4.634719 3.879837 23 C 4.785099 5.671181 6.420947 6.698380 6.157610 24 C 4.861564 5.630331 6.081351 6.237298 5.773999 25 C 6.106599 6.701566 6.967120 7.141666 6.827684 26 C 7.154059 7.720975 8.096477 8.395871 8.117463 27 C 8.358985 8.824619 9.067625 9.361540 9.173731 28 C 8.657211 9.038021 9.059172 9.245299 9.129739 29 C 7.821888 8.191439 8.071193 8.128374 8.010741 30 C 6.520605 6.991257 6.967505 7.001153 6.781836 31 C 10.016618 10.325712 10.263541 10.451469 10.405251 32 H 5.662571 6.310545 6.998010 6.627919 5.797525 33 H 5.513401 6.102349 5.985115 4.898250 3.913935 34 H 1.081342 2.108029 3.394834 3.854220 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726552 2.718498 37 H 5.621057 6.457007 7.293889 7.672467 7.171126 38 H 7.189051 7.816480 8.373441 8.753950 8.425477 39 H 9.205946 9.663709 9.977416 10.338727 10.160396 40 H 8.326063 8.617568 8.320700 8.282711 8.231475 41 H 5.995345 6.455479 6.288850 6.172824 5.936916 42 H 4.304846 5.236588 5.258579 4.252265 2.951996 43 H 4.680391 5.870078 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023561 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478623 5.512678 4.953621 3.762270 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621363 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010429 6.458288 8.786856 8.609054 9.785822 34 H 2.952026 3.072499 4.321422 4.695988 6.030504 35 H 4.931573 5.375939 6.850088 6.427609 7.134258 36 H 1.084756 2.125643 4.475358 3.908028 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306987 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207046 7.351559 43 H 3.058296 4.074052 6.035941 6.088344 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925962 13.247457 13.643400 12.776006 11.401621 33 H 11.073964 12.194310 12.174836 11.023090 9.775339 34 H 6.935602 8.212530 8.681251 7.985622 6.665595 35 H 8.198918 9.057322 8.981838 8.026098 7.048389 36 H 6.270944 7.330040 7.305113 6.205927 4.916739 37 H 2.911608 4.247175 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632095 9.740507 9.747863 8.641032 7.374940 43 H 8.488616 9.694606 9.918437 8.981522 7.667508 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461617 4.166459 0.000000 34 H 10.071483 5.609847 6.085936 0.000000 35 H 10.100541 8.019543 6.977632 4.187812 0.000000 36 H 8.619191 6.900444 4.881776 3.961066 5.186523 37 H 6.628318 9.737200 9.759493 5.031800 7.667884 38 H 4.579089 11.772765 11.295606 6.810980 8.526472 39 H 2.673642 14.052293 13.176594 8.979886 9.941995 40 H 2.673776 13.254802 11.196076 8.609025 8.220172 41 H 4.593491 10.782643 8.885072 6.286967 6.419661 42 H 11.050432 5.198708 2.576513 4.789809 6.249701 43 H 11.273953 4.796799 3.545869 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634284 2.242992 0.000000 39 H 8.333607 4.693494 2.450771 0.000000 40 H 6.514522 6.336644 4.950947 4.298020 0.000000 41 H 4.098032 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882434 10.717440 8.887538 43 H 3.194806 6.906400 8.552334 10.579195 9.395726 41 42 43 41 H 0.000000 42 H 6.536436 0.000000 43 H 7.011096 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402591510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000032 0.000018 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3309 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2504 1750. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000914 0.000000029 -0.000000458 2 9 0.000000688 0.000001960 -0.000000423 3 9 0.000001207 -0.000000161 0.000000646 4 8 -0.000000452 -0.000000028 -0.000000218 5 1 -0.000000406 0.000000108 -0.000000211 6 7 0.000000850 -0.000000092 0.000000437 7 7 0.000000069 0.000000000 0.000000066 8 7 0.000000359 -0.000000438 0.000000314 9 7 -0.000000396 -0.000000169 -0.000000032 10 7 -0.000000766 -0.000000505 0.000000025 11 6 0.000000319 0.000000067 0.000000166 12 6 0.000001000 -0.000000466 0.000000685 13 6 0.000000348 -0.000000648 0.000000393 14 6 0.000000015 -0.000000294 0.000000034 15 6 0.000000740 0.000000387 0.000000207 16 6 0.000000324 0.000000859 -0.000000215 17 6 0.000000500 0.000001271 -0.000000208 18 6 0.000001402 0.000001447 0.000000105 19 6 0.000001578 0.000000529 0.000000475 20 6 0.000001145 0.000000535 0.000000268 21 6 0.000000104 -0.000000151 0.000000064 22 6 -0.000000330 -0.000000152 -0.000000037 23 6 -0.000001096 0.000000041 -0.000000523 24 6 -0.000000749 -0.000000202 -0.000000358 25 6 -0.000000699 -0.000000269 -0.000000265 26 6 -0.000001185 -0.000000164 -0.000000458 27 6 -0.000001161 -0.000000130 -0.000000462 28 6 -0.000000736 -0.000000354 -0.000000091 29 6 -0.000000286 -0.000000586 0.000000165 30 6 -0.000000224 -0.000000360 0.000000094 31 6 -0.000000534 -0.000000696 -0.000000413 32 1 0.000000176 0.000000354 -0.000000049 33 1 0.000001262 -0.000000631 0.000000850 34 1 -0.000000104 0.000000878 -0.000000405 35 1 0.000001485 0.000001575 0.000000148 36 1 0.000000395 -0.000000561 0.000000422 37 1 -0.000001558 0.000000170 -0.000000822 38 1 -0.000001556 0.000000002 -0.000000761 39 1 -0.000001542 -0.000000154 -0.000000707 40 1 0.000000135 -0.000000673 0.000000310 41 1 0.000000125 -0.000000509 0.000000262 42 1 0.000000593 -0.000000838 0.000000622 43 1 -0.000000125 -0.000000981 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000090 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 91 DE= 5.32D-11 DEPred=-1.07D-11 R=-4.97D+00 Trust test=-4.97D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00128 0.00206 0.00372 0.00984 Eigenvalues --- 0.01197 0.01520 0.01546 0.01583 0.01824 Eigenvalues --- 0.01857 0.01940 0.01998 0.02048 0.02115 Eigenvalues --- 0.02130 0.02168 0.02181 0.02188 0.02217 Eigenvalues --- 0.02232 0.02237 0.02247 0.02260 0.02409 Eigenvalues --- 0.02458 0.02534 0.02590 0.02629 0.02707 Eigenvalues --- 0.02894 0.03708 0.04649 0.05327 0.05601 Eigenvalues --- 0.05778 0.05897 0.06610 0.06745 0.07547 Eigenvalues --- 0.07976 0.08504 0.09140 0.10113 0.12584 Eigenvalues --- 0.12984 0.14713 0.15851 0.15929 0.15942 Eigenvalues --- 0.15995 0.16001 0.16006 0.16020 0.16092 Eigenvalues --- 0.16723 0.17675 0.19814 0.20785 0.21381 Eigenvalues --- 0.22045 0.22659 0.22910 0.23055 0.23984 Eigenvalues --- 0.24263 0.24340 0.24450 0.24614 0.24990 Eigenvalues --- 0.25171 0.25872 0.26144 0.27255 0.28380 Eigenvalues --- 0.29372 0.29950 0.30734 0.31984 0.32326 Eigenvalues --- 0.33296 0.34257 0.34445 0.35017 0.35062 Eigenvalues --- 0.35295 0.35354 0.35395 0.35473 0.35485 Eigenvalues --- 0.35553 0.35625 0.35652 0.35841 0.35936 Eigenvalues --- 0.36005 0.36277 0.36878 0.40602 0.42257 Eigenvalues --- 0.42766 0.43827 0.44332 0.46066 0.46436 Eigenvalues --- 0.46934 0.47991 0.48387 0.49383 0.50087 Eigenvalues --- 0.51236 0.51603 0.52225 0.53032 0.53637 Eigenvalues --- 0.54386 0.56414 0.57192 0.59258 0.61099 Eigenvalues --- 0.65056 0.67751 1.31968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.99381831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19978 0.71627 0.08395 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96356 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 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1.79679 -0.00000 -0.00000 0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 -0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 -0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 -0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 -0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000020 0.000004 NO Predicted change in Energy=-3.656728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734438 5.275616 7.319853 2 9 0 -1.123710 7.877805 3.771967 3 9 0 3.834776 9.718639 3.963120 4 8 0 3.139271 5.677170 4.877652 5 1 0 3.376038 5.429664 3.957813 6 7 0 5.317173 7.407687 0.969215 7 7 0 4.493992 6.002639 2.518420 8 7 0 4.996586 7.113319 3.109801 9 7 0 2.017307 7.547410 8.471934 10 7 0 -0.449392 9.374777 15.437091 11 6 0 4.706579 6.229369 1.236524 12 6 0 5.477591 7.936961 2.169238 13 6 0 4.934306 7.259636 4.554735 14 6 0 3.530824 6.986899 5.059490 15 6 0 2.381048 8.044357 4.920958 16 6 0 1.044952 7.520006 4.567175 17 6 0 0.091355 8.347401 4.105534 18 6 0 0.283938 9.777862 4.193009 19 6 0 1.559372 10.217600 4.182337 20 6 0 2.589809 9.395662 4.384947 21 6 0 3.040294 7.614701 6.291618 22 6 0 2.291247 6.927538 7.363599 23 6 0 1.091190 5.481706 8.896184 24 6 0 1.333755 6.743504 9.357612 25 6 0 0.942744 7.293560 10.668695 26 6 0 0.246054 6.522702 11.606164 27 6 0 -0.114118 7.052525 12.832172 28 6 0 0.220515 8.374472 13.142544 29 6 0 0.916196 9.154838 12.215195 30 6 0 1.271236 8.614242 10.991301 31 6 0 -0.150235 8.927975 14.412028 32 1 0 4.411126 5.520668 0.476177 33 1 0 5.924906 8.892559 2.399249 34 1 0 0.837905 6.466532 4.696114 35 1 0 -0.579210 10.398180 4.428343 36 1 0 3.647504 8.419835 6.691306 37 1 0 0.581970 4.666745 9.388047 38 1 0 -0.021181 5.496575 11.382689 39 1 0 -0.653620 6.447256 13.551216 40 1 0 1.175378 10.179318 12.456019 41 1 0 1.810057 9.212342 10.267568 42 1 0 5.279402 8.255994 4.810996 43 1 0 5.595632 6.521748 5.015350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246704 0.000000 3 F 5.951431 5.292617 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744582 5.125980 4.313441 0.981540 0.000000 6 N 7.596862 7.039986 4.062199 4.797273 4.075819 7 N 5.585468 6.053611 4.041086 2.739922 1.910490 8 N 5.634119 6.203300 2.977523 2.938953 2.485960 9 N 2.562880 5.662583 5.324174 4.204220 5.168006 10 N 9.352100 11.780100 12.252524 11.749577 12.726808 11 C 6.837409 6.567959 4.513243 4.002398 3.132935 12 C 6.900927 6.793337 3.015167 4.232010 3.728547 13 C 4.671334 6.139578 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720044 3.692053 2.415368 2.486031 2.958761 16 C 3.617998 2.337407 3.603053 2.806887 3.189798 17 C 4.739982 1.344683 3.989207 4.125056 4.395924 18 C 5.670213 2.401868 3.558765 5.043544 5.340714 19 C 5.856438 3.583570 2.339762 4.857474 5.125917 20 C 5.130313 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874095 3.237231 2.400651 3.214616 22 C 1.743788 5.046262 4.662187 2.909037 3.875535 23 C 1.714952 6.074923 7.057903 4.514581 5.441576 24 C 2.543168 6.206868 6.648841 4.946413 5.920719 25 C 3.989188 7.223326 7.694778 6.401065 7.377734 26 C 4.705632 8.067664 9.028237 7.372822 8.335994 27 C 6.079492 9.153562 10.067871 8.703478 9.673113 28 C 6.767467 9.479523 9.956481 9.170770 10.148325 29 C 6.299385 8.779530 8.771130 8.418775 9.386804 30 C 4.984025 7.641786 7.562193 7.035101 8.002604 31 C 8.196991 10.735987 11.210939 10.596835 11.574255 32 H 7.352592 6.859500 5.487614 4.584222 3.633384 33 H 7.406392 7.252384 2.738018 4.923512 4.573564 34 H 3.017625 2.587214 4.482713 2.439741 2.839419 35 H 6.320954 2.660751 4.490154 6.026352 6.368009 36 H 3.733765 5.619682 3.027369 3.327139 4.060394 37 H 2.444654 6.690337 8.095197 5.282462 6.154372 38 H 4.431440 8.050399 9.367190 7.234403 8.165437 39 H 6.775355 9.894502 11.080579 9.497882 10.454999 40 H 7.123134 9.273378 8.911452 9.030940 9.981063 41 H 4.918593 7.251264 6.640926 6.581448 7.521566 42 H 5.267237 6.497881 2.223773 3.351856 3.512670 43 H 4.666090 6.966668 3.798410 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149553 0.000000 10 N 15.698476 14.237289 13.665100 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200646 14.602479 13 C 3.608941 2.433207 1.453658 4.892457 12.324110 14 C 4.483130 2.890242 2.442484 3.774874 11.368319 15 C 4.964116 3.795435 3.314840 3.603983 10.971347 16 C 5.586574 4.289018 4.231400 4.024098 11.127817 17 C 6.166743 5.234505 5.155165 4.838876 11.390878 18 C 6.429932 5.897551 5.521067 5.127249 11.275177 19 C 5.686900 5.398751 4.754087 5.073486 11.463637 20 C 4.801851 4.315372 3.553542 4.521864 11.462420 21 C 5.792668 4.353045 3.768610 2.409317 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251775 1.377656 6.860268 25 C 10.640891 8.983586 8.579220 2.458635 5.385824 26 C 11.817111 10.045025 9.752157 3.743095 4.826384 27 C 13.052004 11.345061 10.983965 4.878480 3.505833 28 C 13.232556 11.694452 11.182902 5.072188 2.591202 29 C 12.202180 10.805759 10.184576 4.219985 3.506254 30 C 10.875089 9.433786 8.845848 2.835835 4.827424 31 C 14.591540 13.099021 12.550820 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195917 33 H 2.149227 3.226973 2.128932 7.345492 14.520659 34 H 5.902490 4.280714 4.497705 4.100745 11.201947 35 H 7.461631 6.978965 6.604420 5.587434 11.056977 36 H 6.046037 4.896157 4.044031 2.566963 9.704907 37 H 10.040500 8.017499 8.055491 3.346295 7.734353 38 H 11.857100 9.960831 9.809818 4.102908 5.626899 39 H 13.959926 12.182699 11.890820 5.843226 3.488354 40 H 12.521305 11.278906 10.552430 4.848579 3.489119 41 H 10.100297 8.806531 8.111319 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954374 12.123723 43 H 4.151341 2.778083 2.083249 5.079800 12.381227 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143921 2.696114 1.568245 0.000000 16 C 5.115320 5.056901 3.898079 2.589621 1.478262 17 C 5.832458 5.738401 4.983892 3.819809 2.449376 18 C 6.394713 5.870145 5.300776 4.368356 2.816526 19 C 5.872709 4.960477 4.503156 3.885030 2.437971 20 C 4.941527 3.921283 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617058 2.687348 23 C 8.502966 8.397655 6.064549 4.789326 4.902381 24 C 8.808652 8.382628 6.024781 4.833239 4.740563 25 C 10.211014 9.655029 7.301659 6.185093 5.972344 26 C 11.292110 10.882311 8.499731 7.339218 7.180919 27 C 12.584743 12.072598 9.697703 8.585132 8.354453 28 C 12.902696 12.175456 9.859673 8.844166 8.507136 29 C 11.977337 11.100037 8.855487 7.920880 7.522290 30 C 10.613429 9.796986 7.528772 6.552889 6.197218 31 C 14.299127 13.510754 11.216155 10.236598 9.862484 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195349 5.483973 4.174865 2.766702 2.218418 35 H 7.450252 6.917080 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268307 9.315183 7.001915 5.728460 5.882161 38 H 11.217548 11.003621 8.618944 7.404097 7.349549 39 H 13.432455 13.013854 10.621748 9.482098 9.286618 40 H 12.407601 11.373438 9.224119 8.393349 7.923942 41 H 9.942220 8.981112 6.797827 5.919266 5.502405 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743267 4.084228 3.662961 2.647669 22 C 3.118374 4.179775 4.712353 4.634714 3.879838 23 C 4.785094 5.671173 6.420940 6.698377 6.157611 24 C 4.861548 5.630307 6.081329 6.237285 5.773994 25 C 6.106576 6.701532 6.967086 7.141645 6.827675 26 C 7.154035 7.720939 8.096441 8.395849 8.117454 27 C 8.358957 8.824576 9.067582 9.361513 9.173719 28 C 8.657180 9.037974 9.059123 9.245268 9.129726 29 C 7.821858 8.191393 8.071144 8.128342 8.010728 30 C 6.520578 6.991216 6.967463 7.001126 6.781826 31 C 10.016585 10.325660 10.263487 10.451434 10.405236 32 H 5.662574 6.310552 6.998015 6.627918 5.797521 33 H 5.513416 6.102370 5.985136 4.898268 3.913947 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397460 4.404463 3.726551 2.718501 37 H 5.621055 6.457002 7.293885 7.672466 7.171128 38 H 7.189030 7.816448 8.373411 8.753931 8.425470 39 H 9.205918 9.663666 9.977373 10.338700 10.160384 40 H 8.326032 8.617519 8.320647 8.282677 8.231461 41 H 5.995320 6.455442 6.288809 6.172798 5.936906 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911473 33 H 5.010434 6.458293 8.786859 8.609061 9.785831 34 H 2.952024 3.072492 4.321415 4.695971 6.030481 35 H 4.931568 5.375928 6.850078 6.427580 7.134214 36 H 1.084756 2.125643 4.475358 3.908031 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207051 7.351566 43 H 3.058294 4.074052 6.035939 6.088351 7.362431 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643397 12.776004 11.401620 33 H 11.073972 12.194319 12.174847 11.023101 9.775349 34 H 6.935578 8.212502 8.681221 7.985594 6.665569 35 H 8.198872 9.057266 8.981774 8.026033 7.048334 36 H 6.270949 7.330046 7.305121 6.205934 4.916746 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632103 9.740517 9.747875 8.641045 7.374951 43 H 8.488629 9.694622 9.918456 8.981540 7.667524 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461629 4.166459 0.000000 34 H 10.071451 5.609851 6.085949 0.000000 35 H 10.100470 8.019551 6.977653 4.187812 0.000000 36 H 8.619198 6.900443 4.881781 3.961065 5.186518 37 H 6.628318 9.737199 9.759496 5.031796 7.667878 38 H 4.579089 11.772763 11.295613 6.810958 8.526433 39 H 2.673642 14.052290 13.176603 8.979858 9.941939 40 H 2.673776 13.254799 11.196089 8.608996 8.220102 41 H 4.593491 10.782641 8.885083 6.286944 6.419608 42 H 11.050445 5.198708 2.576512 4.789809 6.249698 43 H 11.273974 4.796801 3.545864 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634288 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514531 6.336644 4.950947 4.298020 0.000000 41 H 4.098040 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882439 10.717449 8.887552 43 H 3.194803 6.906397 8.552344 10.579211 9.395746 41 42 43 41 H 0.000000 42 H 6.536447 0.000000 43 H 7.011111 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202530 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4408017142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000022 -0.000013 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1199 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2097 1818. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000991 0.000000129 -0.000000536 2 9 0.000000553 0.000001885 -0.000000509 3 9 0.000001398 -0.000000057 0.000000666 4 8 -0.000000449 0.000000005 -0.000000188 5 1 -0.000000380 0.000000086 -0.000000238 6 7 0.000000867 -0.000000122 0.000000502 7 7 0.000000087 -0.000000132 0.000000068 8 7 0.000000428 -0.000000376 0.000000388 9 7 -0.000000229 -0.000000238 -0.000000040 10 7 -0.000000661 -0.000000578 -0.000000017 11 6 0.000000389 0.000000099 0.000000122 12 6 0.000000886 -0.000000398 0.000000557 13 6 0.000000244 -0.000000668 0.000000393 14 6 0.000000087 -0.000000133 0.000000118 15 6 0.000000413 0.000000196 0.000000095 16 6 0.000000374 0.000000913 -0.000000182 17 6 0.000000860 0.000001406 -0.000000128 18 6 0.000001251 0.000001209 0.000000100 19 6 0.000001517 0.000000849 0.000000392 20 6 0.000001067 0.000000235 0.000000477 21 6 0.000000088 -0.000000233 0.000000135 22 6 -0.000000334 -0.000000162 -0.000000099 23 6 -0.000001171 0.000000023 -0.000000584 24 6 -0.000000734 -0.000000126 -0.000000290 25 6 -0.000000721 -0.000000234 -0.000000258 26 6 -0.000001206 -0.000000147 -0.000000492 27 6 -0.000001150 -0.000000180 -0.000000458 28 6 -0.000000698 -0.000000400 -0.000000110 29 6 -0.000000249 -0.000000561 0.000000141 30 6 -0.000000238 -0.000000396 0.000000065 31 6 -0.000000640 -0.000000577 -0.000000263 32 1 0.000000216 0.000000335 -0.000000028 33 1 0.000001239 -0.000000634 0.000000856 34 1 -0.000000090 0.000000978 -0.000000426 35 1 0.000001525 0.000001572 0.000000083 36 1 0.000000363 -0.000000544 0.000000391 37 1 -0.000001570 0.000000152 -0.000000813 38 1 -0.000001560 0.000000009 -0.000000763 39 1 -0.000001522 -0.000000155 -0.000000684 40 1 0.000000150 -0.000000678 0.000000331 41 1 0.000000108 -0.000000506 0.000000250 42 1 0.000000603 -0.000000842 0.000000627 43 1 -0.000000121 -0.000001004 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000652 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 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 92 DE= -6.37D-11 DEPred=-3.66D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00035 0.00181 0.00277 0.00338 0.00935 Eigenvalues --- 0.01221 0.01505 0.01543 0.01588 0.01826 Eigenvalues --- 0.01857 0.01949 0.01994 0.02044 0.02112 Eigenvalues --- 0.02125 0.02147 0.02171 0.02187 0.02217 Eigenvalues --- 0.02232 0.02236 0.02248 0.02257 0.02399 Eigenvalues --- 0.02455 0.02531 0.02594 0.02635 0.02724 Eigenvalues --- 0.02861 0.03718 0.04370 0.05341 0.05615 Eigenvalues --- 0.05763 0.05861 0.06615 0.06723 0.07552 Eigenvalues --- 0.07973 0.08475 0.09155 0.10092 0.12549 Eigenvalues --- 0.13118 0.14443 0.15846 0.15929 0.15939 Eigenvalues --- 0.15994 0.16004 0.16008 0.16024 0.16107 Eigenvalues --- 0.16729 0.17645 0.19768 0.20901 0.21383 Eigenvalues --- 0.22043 0.22630 0.22903 0.22949 0.23993 Eigenvalues --- 0.24275 0.24350 0.24399 0.24674 0.24994 Eigenvalues --- 0.25178 0.25841 0.26140 0.27384 0.28354 Eigenvalues --- 0.29446 0.29926 0.30802 0.31949 0.32388 Eigenvalues --- 0.33323 0.34210 0.34456 0.35018 0.35092 Eigenvalues --- 0.35276 0.35357 0.35403 0.35475 0.35482 Eigenvalues --- 0.35546 0.35619 0.35666 0.35844 0.35928 Eigenvalues --- 0.36005 0.36277 0.36792 0.40643 0.42290 Eigenvalues --- 0.42765 0.43548 0.44403 0.46055 0.46487 Eigenvalues --- 0.46922 0.47871 0.48354 0.49420 0.50227 Eigenvalues --- 0.51237 0.51753 0.52285 0.53061 0.53526 Eigenvalues --- 0.54528 0.56397 0.57132 0.59263 0.61021 Eigenvalues --- 0.65041 0.67367 1.35510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.12752777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.46832533D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 -0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A26 2.03154 0.00000 0.00000 -0.00000 -0.00000 2.03154 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A31 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08299 -0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A35 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 A38 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 -0.00000 0.00000 -0.00000 -0.00000 2.17186 A40 2.12748 -0.00000 0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A43 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 -0.00000 0.00000 0.00000 0.00000 2.14630 A47 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 3.14014 D5 -0.81327 -0.00000 0.00000 0.00000 0.00000 -0.81326 D6 1.73323 -0.00000 0.00000 0.00000 0.00000 1.73323 D7 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 D8 -0.00819 0.00000 0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 -0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 -0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 0.00000 0.00000 0.00000 -3.12948 D19 0.01024 -0.00000 0.00000 0.00000 0.00000 0.01025 D20 -0.87090 -0.00000 0.00000 -0.00001 -0.00001 -0.87091 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18543 -0.00000 0.00000 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-0.00000 -0.00000 -2.56365 D41 2.45020 0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 -0.00000 -0.00000 -0.07544 D43 0.10062 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00001 0.00001 -2.85201 D48 0.30402 0.00000 0.00000 0.00001 0.00001 0.30403 D49 -0.25663 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00001 0.00001 2.32272 D52 -0.80443 0.00000 0.00000 0.00001 0.00001 -0.80442 D53 0.02924 0.00000 0.00000 -0.00001 -0.00001 0.02923 D54 3.04149 -0.00000 0.00000 -0.00001 -0.00001 3.04148 D55 -2.52227 -0.00000 0.00000 -0.00001 -0.00001 -2.52228 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48997 D57 1.18967 -0.00000 0.00000 -0.00001 -0.00001 1.18966 D58 -2.08127 -0.00000 0.00000 -0.00001 -0.00001 -2.08128 D59 -0.21534 -0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09037 -0.00000 0.00000 -0.00002 -0.00002 -0.09039 D76 3.02406 -0.00000 0.00000 -0.00002 -0.00002 3.02404 D77 1.24879 -0.00000 0.00000 -0.00002 -0.00002 1.24877 D78 -1.91997 -0.00000 0.00000 -0.00001 -0.00001 -1.91998 D79 -2.68707 -0.00000 0.00000 -0.00001 -0.00001 -2.68708 D80 0.42736 -0.00000 0.00000 -0.00001 -0.00001 0.42735 D81 0.00529 0.00000 0.00000 -0.00000 -0.00000 0.00529 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.13987 -0.00000 0.00000 -0.00001 -0.00001 3.13986 D84 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D85 3.14033 -0.00000 0.00000 -0.00008 -0.00008 3.14026 D86 -0.00127 -0.00000 0.00000 -0.00008 -0.00008 -0.00135 D87 -0.00202 -0.00000 0.00000 -0.00008 -0.00008 -0.00210 D88 3.13956 -0.00000 0.00000 -0.00008 -0.00008 3.13948 D89 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 D90 0.00016 -0.00000 0.00000 -0.00001 -0.00001 0.00015 D91 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 -0.00000 0.00000 -0.00001 -0.00001 -3.14143 D93 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00001 0.00001 3.14129 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.032500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734428 5.275626 7.319852 2 9 0 -1.123711 7.877745 3.771920 3 9 0 3.834749 9.718650 3.963120 4 8 0 3.139286 5.677176 4.877663 5 1 0 3.376063 5.429666 3.957828 6 7 0 5.317177 7.407697 0.969226 7 7 0 4.494021 6.002642 2.518438 8 7 0 4.996593 7.113336 3.109813 9 7 0 2.017296 7.547420 8.471934 10 7 0 -0.449336 9.374761 15.437121 11 6 0 4.706607 6.229368 1.236540 12 6 0 5.477582 7.936982 2.169245 13 6 0 4.934302 7.259661 4.554745 14 6 0 3.530822 6.986911 5.059495 15 6 0 2.381032 8.044354 4.920949 16 6 0 1.044946 7.519982 4.567158 17 6 0 0.091345 8.347360 4.105497 18 6 0 0.283907 9.777824 4.192960 19 6 0 1.559334 10.217581 4.182300 20 6 0 2.589780 9.395657 4.384931 21 6 0 3.040276 7.614715 6.291615 22 6 0 2.291234 6.927549 7.363597 23 6 0 1.091182 5.481714 8.896185 24 6 0 1.333746 6.743512 9.357612 25 6 0 0.942742 7.293565 10.668699 26 6 0 0.245975 6.522735 11.606133 27 6 0 -0.114182 7.052552 12.832148 28 6 0 0.220541 8.374467 13.142561 29 6 0 0.916296 9.154807 12.215245 30 6 0 1.271322 8.614216 10.991344 31 6 0 -0.150193 8.927963 14.412052 32 1 0 4.411170 5.520656 0.476198 33 1 0 5.924877 8.892590 2.399250 34 1 0 0.837911 6.466507 4.696105 35 1 0 -0.579254 10.398132 4.428274 36 1 0 3.647474 8.419859 6.691301 37 1 0 0.581971 4.666750 9.388051 38 1 0 -0.021336 5.496635 11.382624 39 1 0 -0.653745 6.447305 13.551164 40 1 0 1.175546 10.179262 12.456101 41 1 0 1.810200 9.212296 10.267637 42 1 0 5.279385 8.256025 4.811001 43 1 0 5.595635 6.521784 5.015368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246695 0.000000 3 F 5.951425 5.292619 0.000000 4 O 2.845902 4.923242 4.201615 0.000000 5 H 3.744583 5.125975 4.313444 0.981540 0.000000 6 N 7.596860 7.039964 4.062204 4.797269 4.075816 7 N 5.585471 6.053606 4.041097 2.739923 1.910491 8 N 5.634122 6.203292 2.977528 2.938952 2.485959 9 N 2.562880 5.662611 5.324169 4.204219 5.168006 10 N 9.352100 11.780184 12.252524 11.749575 12.726807 11 C 6.837408 6.567945 4.513254 4.002397 3.132934 12 C 6.900926 6.793317 3.015167 4.232007 3.728545 13 C 4.671339 6.139574 2.757837 2.414668 2.476551 14 C 3.356298 4.910816 2.959191 1.379046 1.913800 15 C 3.720038 3.692052 2.415367 2.486032 2.958764 16 C 3.617989 2.337407 3.603054 2.806886 3.189798 17 C 4.739973 1.344683 3.989208 4.125054 4.395921 18 C 5.670208 2.401867 3.558765 5.043543 5.340711 19 C 5.856433 3.583571 2.339762 4.857474 5.125917 20 C 5.130307 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874098 3.237224 2.400650 3.214616 22 C 1.743788 5.046273 4.662181 2.909037 3.875536 23 C 1.714952 6.074932 7.057897 4.514582 5.441577 24 C 2.543167 6.206894 6.648835 4.946413 5.920720 25 C 3.989188 7.223369 7.694773 6.401064 7.377735 26 C 4.705632 8.067650 9.028223 7.372824 8.335996 27 C 6.079493 9.153569 10.067859 8.703479 9.673114 28 C 6.767466 9.479591 9.956478 9.170768 10.148325 29 C 6.299385 8.779650 8.771137 8.418772 9.386803 30 C 4.984024 7.641901 7.562199 7.035097 8.002603 31 C 8.196991 10.736065 11.210938 10.596833 11.574255 32 H 7.352591 6.859487 5.487626 4.584221 3.633383 33 H 7.406390 7.252361 2.738011 4.923508 4.573561 34 H 3.017613 2.587213 4.482715 2.439740 2.839420 35 H 6.320951 2.660749 4.490154 6.026352 6.368007 36 H 3.733767 5.619687 3.027359 3.327138 4.060393 37 H 2.444654 6.690349 8.095192 5.282464 6.154374 38 H 4.431441 8.050324 9.367168 7.234407 8.165440 39 H 6.775356 9.894475 11.080562 9.497884 10.455001 40 H 7.123134 9.273541 8.911467 9.030934 9.981061 41 H 4.918591 7.251427 6.640943 6.581441 7.521563 42 H 5.267242 6.497879 2.223769 3.351855 3.512670 43 H 4.666099 6.966664 3.798407 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197522 6.630582 6.149551 0.000000 10 N 15.698471 14.237287 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200641 14.602469 13 C 3.608941 2.433206 1.453658 4.892453 12.324095 14 C 4.483127 2.890244 2.442484 3.774873 11.368316 15 C 4.964112 3.795441 3.314841 3.603989 10.971364 16 C 5.586563 4.289020 4.231398 4.024113 11.127855 17 C 6.166725 5.234503 5.155159 4.838901 11.390943 18 C 6.429913 5.897549 5.521061 5.127276 11.275250 19 C 5.686887 5.398753 4.754084 5.073504 11.463686 20 C 4.801846 4.315378 3.553543 4.521870 11.462441 21 C 5.792665 4.353047 3.768610 2.409316 9.945624 22 C 7.090477 5.402157 5.044618 1.299112 8.870251 23 C 9.187226 7.247505 7.169137 2.303219 7.766135 24 C 9.309882 7.570372 7.251773 1.377656 6.860268 25 C 10.640888 8.983586 8.579216 2.458635 5.385824 26 C 11.817108 10.045028 9.752160 3.743095 4.826384 27 C 13.052001 11.345063 10.983966 4.878479 3.505833 28 C 13.232552 11.694451 11.182896 5.072188 2.591202 29 C 12.202176 10.805754 10.184563 4.219985 3.506254 30 C 10.875086 9.433782 8.845836 2.835835 4.827424 31 C 14.591536 13.099018 12.550812 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128933 7.345485 14.520646 34 H 5.902482 4.280718 4.497704 4.100757 11.201981 35 H 7.461610 6.978964 6.604415 5.587470 11.057074 36 H 6.046034 4.896158 4.044030 2.566960 9.704898 37 H 10.040497 8.017501 8.055491 3.346295 7.734353 38 H 11.857097 9.960838 9.809828 4.102908 5.626899 39 H 13.959923 12.182703 11.890825 5.843226 3.488354 40 H 12.521301 11.278899 10.552412 4.848579 3.489118 41 H 10.100293 8.806524 8.111300 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123705 43 H 4.151343 2.778079 2.083249 5.079792 12.381199 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611933 1.516220 0.000000 15 C 4.719888 4.143916 2.696116 1.568247 0.000000 16 C 5.115316 5.056890 3.898078 2.589621 1.478261 17 C 5.832448 5.738383 4.983889 3.819808 2.449376 18 C 6.394703 5.870127 5.300775 4.368356 2.816527 19 C 5.872705 4.960463 4.503156 3.885031 2.437972 20 C 4.941529 3.921276 3.176177 2.672575 1.468644 21 C 5.499966 4.799819 2.594247 1.467274 1.580480 22 C 6.622863 6.176817 3.871145 2.617057 2.687349 23 C 8.502966 8.397653 6.064550 4.789326 4.902380 24 C 8.808652 8.382624 6.024778 4.833239 4.740567 25 C 10.211014 9.655024 7.301653 6.185092 5.972352 26 C 11.292110 10.882310 8.499738 7.339219 7.180910 27 C 12.584743 12.072595 9.697705 8.585132 8.354449 28 C 12.902696 12.175448 9.859661 8.844163 8.507149 29 C 11.977337 11.100025 8.855462 7.920876 7.522320 30 C 10.613429 9.796975 7.528748 6.552884 6.197248 31 C 14.299127 13.510745 11.216141 10.236595 9.862499 32 H 1.080591 3.137240 4.464567 4.891986 5.499666 33 H 3.151004 1.079890 2.879905 4.054629 4.431401 34 H 5.195347 5.483965 4.174865 2.766702 2.218417 35 H 7.450240 6.917062 6.345494 5.378438 3.813961 36 H 5.972807 4.902190 2.750792 2.174796 2.208852 37 H 9.268307 9.315181 7.001916 5.728461 5.882161 38 H 11.217547 11.003625 8.618964 7.404100 7.349522 39 H 13.432454 13.013854 10.621758 9.482100 9.286605 40 H 12.407602 11.373423 9.224084 8.393343 7.923985 41 H 9.942220 8.981096 6.797789 5.919259 5.502455 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180745 1.092702 2.117013 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743270 4.084234 3.662965 2.647668 22 C 3.118378 4.179784 4.712364 4.634721 3.879838 23 C 4.785096 5.671180 6.420949 6.698381 6.157610 24 C 4.861559 5.630328 6.081352 6.237299 5.773998 25 C 6.106596 6.701565 6.967123 7.141668 6.827684 26 C 7.154021 7.720926 8.096430 8.395838 8.117442 27 C 8.358955 8.824579 9.067588 9.361513 9.173714 28 C 8.657212 9.038027 9.059182 9.245307 9.129743 29 C 7.821920 8.191491 8.071253 8.128419 8.010766 30 C 6.520641 6.991312 6.967568 7.001200 6.781864 31 C 10.016621 10.325721 10.263554 10.451479 10.405255 32 H 5.662572 6.310544 6.998007 6.627916 5.797525 33 H 5.513402 6.102349 5.985113 4.898248 3.913934 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397464 4.404471 3.726556 2.718500 37 H 5.621057 6.457010 7.293894 7.672471 7.171128 38 H 7.188982 7.816386 8.373352 8.753886 8.425438 39 H 9.205897 9.663642 9.977351 10.338680 10.160367 40 H 8.326118 8.617652 8.320797 8.282786 8.231517 41 H 5.995415 6.455582 6.288966 6.172913 5.936969 42 H 4.304845 5.236587 5.258579 4.252264 2.951995 43 H 4.680391 5.870077 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911475 33 H 5.010428 6.458288 8.786856 8.609055 9.785823 34 H 2.952024 3.072495 4.321416 4.695981 6.030497 35 H 4.931577 5.375944 6.850092 6.427612 7.134264 36 H 1.084756 2.125643 4.475358 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207048 7.351560 43 H 3.058295 4.074051 6.035941 6.088345 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776010 11.401625 33 H 11.073971 12.194315 12.174836 11.023084 9.775333 34 H 6.935563 8.212498 8.681248 7.985648 6.665623 35 H 8.198864 9.057279 8.981853 8.026173 7.048466 36 H 6.270952 7.330047 7.305113 6.205919 4.916731 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632110 9.740519 9.747862 8.641017 7.374924 43 H 8.488642 9.694626 9.918434 8.981495 7.667480 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461617 4.166459 0.000000 34 H 10.071482 5.609851 6.085938 0.000000 35 H 10.100560 8.019540 6.977630 4.187812 0.000000 36 H 8.619190 6.900443 4.881776 3.961065 5.186530 37 H 6.628317 9.737199 9.759493 5.031798 7.667893 38 H 4.579088 11.772757 11.295617 6.810910 8.526367 39 H 2.673641 14.052287 13.176603 8.979837 9.941917 40 H 2.673776 13.254808 11.196067 8.609070 8.220294 41 H 4.593491 10.782650 8.885060 6.287024 6.419802 42 H 11.050430 5.198708 2.576512 4.789809 6.249701 43 H 11.273948 4.796799 3.545869 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634298 2.242991 0.000000 39 H 8.333617 4.693494 2.450771 0.000000 40 H 6.514510 6.336643 4.950947 4.298020 0.000000 41 H 4.098013 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882460 10.717460 8.887512 43 H 3.194804 6.906398 8.552382 10.579230 9.395681 41 42 43 41 H 0.000000 42 H 6.536404 0.000000 43 H 7.011041 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202520 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4401683087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000041 -0.000034 0.000022 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2312 1533. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001041 0.000000090 -0.000000492 2 9 0.000000618 0.000001879 -0.000000459 3 9 0.000001194 -0.000000112 0.000000728 4 8 -0.000000428 -0.000000049 -0.000000276 5 1 -0.000000399 0.000000096 -0.000000146 6 7 0.000000910 -0.000000084 0.000000370 7 7 0.000000094 -0.000000028 0.000000006 8 7 0.000000348 -0.000000347 0.000000276 9 7 -0.000000267 -0.000000243 -0.000000052 10 7 -0.000000601 -0.000000753 -0.000000396 11 6 0.000000312 -0.000000029 0.000000251 12 6 0.000000971 -0.000000485 0.000000748 13 6 0.000000220 -0.000000667 0.000000445 14 6 -0.000000030 -0.000000126 0.000000092 15 6 0.000000659 0.000000316 0.000000030 16 6 0.000000315 0.000000951 -0.000000199 17 6 0.000000690 0.000001374 -0.000000237 18 6 0.000001357 0.000001238 0.000000140 19 6 0.000001580 0.000000692 0.000000412 20 6 0.000001145 0.000000422 0.000000327 21 6 0.000000131 -0.000000279 0.000000315 22 6 -0.000000244 -0.000000120 -0.000000140 23 6 -0.000001099 0.000000085 -0.000000589 24 6 -0.000000761 -0.000000174 -0.000000271 25 6 -0.000000707 -0.000000210 -0.000000242 26 6 -0.000001147 -0.000000133 -0.000000555 27 6 -0.000001143 -0.000000128 -0.000000430 28 6 -0.000000740 -0.000000490 -0.000000136 29 6 -0.000000252 -0.000000508 0.000000152 30 6 -0.000000271 -0.000000505 0.000000024 31 6 -0.000000698 -0.000000342 0.000000173 32 1 0.000000210 0.000000360 -0.000000070 33 1 0.000001220 -0.000000615 0.000000853 34 1 -0.000000105 0.000000883 -0.000000444 35 1 0.000001508 0.000001610 0.000000132 36 1 0.000000340 -0.000000523 0.000000388 37 1 -0.000001578 0.000000143 -0.000000816 38 1 -0.000001549 -0.000000025 -0.000000758 39 1 -0.000001511 -0.000000165 -0.000000677 40 1 0.000000122 -0.000000671 0.000000321 41 1 0.000000104 -0.000000481 0.000000235 42 1 0.000000603 -0.000000833 0.000000630 43 1 -0.000000079 -0.000001013 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000039 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 93 DE= 6.82D-11 DEPred=-1.03D-11 R=-6.61D+00 Trust test=-6.61D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00045 0.00181 0.00233 0.00346 0.00960 Eigenvalues --- 0.01214 0.01515 0.01539 0.01583 0.01826 Eigenvalues --- 0.01858 0.01951 0.01989 0.02046 0.02116 Eigenvalues --- 0.02133 0.02155 0.02172 0.02187 0.02218 Eigenvalues --- 0.02231 0.02236 0.02249 0.02259 0.02407 Eigenvalues --- 0.02456 0.02529 0.02592 0.02633 0.02730 Eigenvalues --- 0.02847 0.03727 0.04392 0.05339 0.05605 Eigenvalues --- 0.05779 0.05870 0.06605 0.06724 0.07542 Eigenvalues --- 0.07961 0.08486 0.09152 0.10100 0.12576 Eigenvalues --- 0.13058 0.14357 0.15833 0.15920 0.15934 Eigenvalues --- 0.15992 0.16003 0.16007 0.16022 0.16101 Eigenvalues --- 0.16712 0.17685 0.19710 0.20846 0.21368 Eigenvalues --- 0.22041 0.22457 0.22874 0.22946 0.23987 Eigenvalues --- 0.24281 0.24347 0.24403 0.24610 0.24994 Eigenvalues --- 0.25178 0.25860 0.26155 0.27235 0.28332 Eigenvalues --- 0.29403 0.29900 0.30712 0.31974 0.32364 Eigenvalues --- 0.33303 0.34195 0.34440 0.35020 0.35092 Eigenvalues --- 0.35263 0.35358 0.35402 0.35474 0.35482 Eigenvalues --- 0.35528 0.35623 0.35645 0.35842 0.35931 Eigenvalues --- 0.36003 0.36279 0.36836 0.40650 0.42282 Eigenvalues --- 0.42767 0.43762 0.44223 0.46057 0.46420 Eigenvalues --- 0.46934 0.47930 0.48354 0.49389 0.50195 Eigenvalues --- 0.51262 0.51581 0.52230 0.52985 0.53582 Eigenvalues --- 0.54355 0.56405 0.57188 0.59272 0.61042 Eigenvalues --- 0.65053 0.67490 1.33729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.81058710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33093 0.66907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49695 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96356 -0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 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0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.588502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734414 5.275627 7.319846 2 9 0 -1.123708 7.877777 3.771926 3 9 0 3.834766 9.718645 3.963125 4 8 0 3.139275 5.677173 4.877658 5 1 0 3.376049 5.429665 3.957822 6 7 0 5.317180 7.407691 0.969226 7 7 0 4.494010 6.002638 2.518433 8 7 0 4.996591 7.113326 3.109812 9 7 0 2.017299 7.547415 8.471934 10 7 0 -0.449349 9.374764 15.437114 11 6 0 4.706599 6.229367 1.236536 12 6 0 5.477589 7.936970 2.169246 13 6 0 4.934303 7.259647 4.554745 14 6 0 3.530820 6.986905 5.059494 15 6 0 2.381038 8.044356 4.920951 16 6 0 1.044949 7.519996 4.567158 17 6 0 0.091352 8.347382 4.105504 18 6 0 0.283925 9.777845 4.192974 19 6 0 1.559355 10.217592 4.182313 20 6 0 2.589795 9.395660 4.384937 21 6 0 3.040279 7.614709 6.291616 22 6 0 2.291232 6.927546 7.363596 23 6 0 1.091171 5.481715 8.896180 24 6 0 1.333744 6.743510 9.357611 25 6 0 0.942742 7.293563 10.668698 26 6 0 0.246028 6.522714 11.606156 27 6 0 -0.114132 7.052533 12.832170 28 6 0 0.220535 8.374467 13.142557 29 6 0 0.916239 9.154825 12.215218 30 6 0 1.271268 8.614233 10.991319 31 6 0 -0.150203 8.927965 14.412047 32 1 0 4.411156 5.520660 0.476191 33 1 0 5.924892 8.892574 2.399256 34 1 0 0.837906 6.466521 4.696099 35 1 0 -0.579231 10.398158 4.428294 36 1 0 3.647482 8.419848 6.691304 37 1 0 0.581949 4.666754 9.388041 38 1 0 -0.021235 5.496597 11.382669 39 1 0 -0.653653 6.447270 13.551205 40 1 0 1.175447 10.179295 12.456054 41 1 0 1.810106 9.212326 10.267594 42 1 0 5.279393 8.256008 4.811004 43 1 0 5.595631 6.521764 5.015365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246693 0.000000 3 F 5.951426 5.292619 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125976 4.313445 0.981540 0.000000 6 N 7.596861 7.039969 4.062204 4.797271 4.075817 7 N 5.585471 6.053607 4.041095 2.739923 1.910491 8 N 5.634122 6.203293 2.977528 2.938952 2.485959 9 N 2.562880 5.662609 5.324170 4.204219 5.168005 10 N 9.352100 11.780167 12.252523 11.749575 12.726807 11 C 6.837409 6.567948 4.513252 4.002398 3.132935 12 C 6.900927 6.793321 3.015168 4.232008 3.728546 13 C 4.671339 6.139575 2.757837 2.414668 2.476551 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720038 3.692052 2.415367 2.486031 2.958762 16 C 3.617989 2.337407 3.603054 2.806886 3.189797 17 C 4.739972 1.344683 3.989208 4.125055 4.395921 18 C 5.670205 2.401868 3.558765 5.043543 5.340712 19 C 5.856431 3.583571 2.339762 4.857475 5.125917 20 C 5.130306 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874097 3.237225 2.400650 3.214616 22 C 1.743788 5.046271 4.662182 2.909037 3.875535 23 C 1.714952 6.074930 7.057898 4.514582 5.441576 24 C 2.543167 6.206892 6.648836 4.946412 5.920719 25 C 3.989188 7.223364 7.694774 6.401064 7.377734 26 C 4.705632 8.067684 9.028230 7.372822 8.335994 27 C 6.079493 9.153594 10.067865 8.703478 9.673113 28 C 6.767467 9.479579 9.956478 9.170768 10.148324 29 C 6.299385 8.779602 8.771130 8.418773 9.386803 30 C 4.984025 7.641852 7.562192 7.035099 8.002603 31 C 8.196991 10.736050 11.210937 10.596833 11.574254 32 H 7.352592 6.859490 5.487624 4.584222 3.633384 33 H 7.406391 7.252366 2.738013 4.923509 4.573562 34 H 3.017615 2.587213 4.482715 2.439740 2.839418 35 H 6.320946 2.660750 4.490154 6.026352 6.368007 36 H 3.733768 5.619685 3.027360 3.327139 4.060394 37 H 2.444654 6.690343 8.095192 5.282463 6.154373 38 H 4.431440 8.050396 9.367181 7.234404 8.165438 39 H 6.775356 9.894523 11.080572 9.497882 10.454999 40 H 7.123134 9.273466 8.911454 9.030936 9.981062 41 H 4.918592 7.251344 6.640929 6.581444 7.521564 42 H 5.267242 6.497880 2.223770 3.351856 3.512670 43 H 4.666099 6.966665 3.798408 2.601149 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630582 6.149551 0.000000 10 N 15.698472 14.237287 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200641 14.602471 13 C 3.608941 2.433206 1.453658 4.892453 12.324098 14 C 4.483128 2.890243 2.442484 3.774873 11.368316 15 C 4.964112 3.795438 3.314839 3.603990 10.971361 16 C 5.586564 4.289018 4.231397 4.024114 11.127849 17 C 6.166729 5.234503 5.155160 4.838898 11.390929 18 C 6.429918 5.897550 5.521062 5.127271 11.275232 19 C 5.686891 5.398753 4.754085 5.073501 11.463673 20 C 4.801848 4.315376 3.553542 4.521870 11.462436 21 C 5.792666 4.353047 3.768610 2.409316 9.945624 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169137 2.303219 7.766135 24 C 9.309883 7.570372 7.251773 1.377656 6.860268 25 C 10.640889 8.983586 8.579216 2.458635 5.385824 26 C 11.817109 10.045026 9.752156 3.743095 4.826384 27 C 13.052001 11.345062 10.983963 4.878479 3.505833 28 C 13.232553 11.694451 11.182897 5.072188 2.591202 29 C 12.202176 10.805756 10.184568 4.219985 3.506254 30 C 10.875086 9.433784 8.845841 2.835835 4.827424 31 C 14.591537 13.099019 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128932 7.345486 14.520648 34 H 5.902481 4.280714 4.497702 4.100760 11.201977 35 H 7.461616 6.978964 6.604416 5.587462 11.057049 36 H 6.046035 4.896158 4.044031 2.566959 9.704900 37 H 10.040498 8.017501 8.055492 3.346295 7.734353 38 H 11.857098 9.960834 9.809820 4.102908 5.626899 39 H 13.959923 12.182700 11.890819 5.843226 3.488354 40 H 12.521301 11.278903 10.552420 4.848579 3.489119 41 H 10.100294 8.806528 8.111309 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123709 43 H 4.151342 2.778080 2.083249 5.079793 12.381205 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719886 4.143916 2.696115 1.568246 0.000000 16 C 5.115315 5.056892 3.898078 2.589621 1.478262 17 C 5.832450 5.738387 4.983890 3.819809 2.449376 18 C 6.394706 5.870132 5.300775 4.368356 2.816526 19 C 5.872707 4.960467 4.503156 3.885030 2.437972 20 C 4.941528 3.921278 3.176177 2.672575 1.468644 21 C 5.499966 4.799819 2.594247 1.467274 1.580480 22 C 6.622863 6.176818 3.871145 2.617057 2.687350 23 C 8.502967 8.397653 6.064550 4.789326 4.902380 24 C 8.808652 8.382624 6.024778 4.833239 4.740568 25 C 10.211014 9.655025 7.301653 6.185092 5.972352 26 C 11.292111 10.882308 8.499729 7.339218 7.180922 27 C 12.584743 12.072594 9.697699 8.585131 8.354459 28 C 12.902696 12.175450 9.859663 8.844164 8.507148 29 C 11.977336 11.100029 8.855472 7.920878 7.522308 30 C 10.613428 9.796978 7.528759 6.552886 6.197235 31 C 14.299127 13.510746 11.216144 10.236595 9.862497 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054630 4.431402 34 H 5.195344 5.483964 4.174864 2.766702 2.218417 35 H 7.450244 6.917067 6.345494 5.378437 3.813960 36 H 5.972807 4.902190 2.750793 2.174797 2.208852 37 H 9.268308 9.315181 7.001916 5.728461 5.882160 38 H 11.217548 11.003620 8.618948 7.404098 7.349544 39 H 13.432455 13.013851 10.621747 9.482098 9.286621 40 H 12.407601 11.373428 9.224101 8.393345 7.923964 41 H 9.942219 8.981102 6.797809 5.919262 5.502428 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084231 3.662963 2.647668 22 C 3.118378 4.179782 4.712360 4.634719 3.879837 23 C 4.785097 5.671178 6.420944 6.698379 6.157609 24 C 4.861560 5.630326 6.081348 6.237296 5.773998 25 C 6.106595 6.701561 6.967116 7.141664 6.827683 26 C 7.154043 7.720954 8.096456 8.395857 8.117455 27 C 8.358972 8.824600 9.067607 9.361527 9.173724 28 C 8.657208 9.038017 9.059169 9.245298 9.129739 29 C 7.821896 8.191451 8.071207 8.128385 8.010748 30 C 6.520614 6.991270 6.967520 7.001166 6.781845 31 C 10.016616 10.325708 10.263538 10.451468 10.405251 32 H 5.662571 6.310545 6.998010 6.627917 5.797524 33 H 5.513404 6.102353 5.985119 4.898253 3.913937 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726552 2.718499 37 H 5.621056 6.457005 7.293888 7.672466 7.171126 38 H 7.189025 7.816444 8.373406 8.753925 8.425463 39 H 9.205926 9.663681 9.977388 10.338708 10.160385 40 H 8.326079 8.617590 8.320726 8.282732 8.231488 41 H 5.995366 6.455510 6.288884 6.172851 5.936933 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010430 6.458289 8.786857 8.609055 9.785824 34 H 2.952025 3.072497 4.321419 4.695984 6.030500 35 H 4.931573 5.375938 6.850085 6.427604 7.134253 36 H 1.084756 2.125643 4.475358 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207047 7.351560 43 H 3.058295 4.074052 6.035941 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247456 13.643400 12.776007 11.401623 33 H 11.073968 12.194313 12.174837 11.023090 9.775339 34 H 6.935587 8.212517 8.681248 7.985628 6.665602 35 H 8.198892 9.057299 8.981834 8.026114 7.048407 36 H 6.270947 7.330043 7.305114 6.205925 4.916737 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632101 9.740512 9.747864 8.641029 7.374936 43 H 8.488627 9.694614 9.918438 8.981515 7.667500 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461619 4.166459 0.000000 34 H 10.071479 5.609848 6.085939 0.000000 35 H 10.100537 8.019543 6.977636 4.187812 0.000000 36 H 8.619191 6.900443 4.881777 3.961066 5.186523 37 H 6.628318 9.737199 9.759494 5.031798 7.667883 38 H 4.579088 11.772762 11.295611 6.810954 8.526430 39 H 2.673641 14.052291 13.176598 8.979867 9.941960 40 H 2.673776 13.254804 11.196075 8.609038 8.220203 41 H 4.593491 10.782645 8.885070 6.286985 6.419701 42 H 11.050432 5.198708 2.576512 4.789809 6.249700 43 H 11.273954 4.796799 3.545868 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333611 4.693493 2.450771 0.000000 40 H 6.514519 6.336644 4.950947 4.298020 0.000000 41 H 4.098027 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882443 10.717448 8.887531 43 H 3.194805 6.906400 8.552352 10.579209 9.395713 41 42 43 41 H 0.000000 42 H 6.536427 0.000000 43 H 7.011079 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403332516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000039 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2359 1514. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000981 0.000000081 -0.000000496 2 9 0.000000609 0.000001912 -0.000000469 3 9 0.000001378 -0.000000086 0.000000646 4 8 -0.000000436 0.000000004 -0.000000225 5 1 -0.000000381 0.000000080 -0.000000214 6 7 0.000000887 -0.000000115 0.000000439 7 7 0.000000070 -0.000000067 0.000000064 8 7 0.000000396 -0.000000400 0.000000362 9 7 -0.000000294 -0.000000233 -0.000000033 10 7 -0.000000667 -0.000000589 -0.000000067 11 6 0.000000357 0.000000060 0.000000157 12 6 0.000000923 -0.000000420 0.000000635 13 6 0.000000276 -0.000000634 0.000000385 14 6 0.000000023 -0.000000245 0.000000108 15 6 0.000000522 0.000000297 0.000000164 16 6 0.000000344 0.000000899 -0.000000202 17 6 0.000000777 0.000001370 -0.000000195 18 6 0.000001315 0.000001285 0.000000139 19 6 0.000001410 0.000000796 0.000000385 20 6 0.000001106 0.000000278 0.000000434 21 6 0.000000127 -0.000000211 0.000000127 22 6 -0.000000331 -0.000000130 -0.000000114 23 6 -0.000001135 0.000000053 -0.000000563 24 6 -0.000000744 -0.000000155 -0.000000299 25 6 -0.000000724 -0.000000245 -0.000000255 26 6 -0.000001168 -0.000000146 -0.000000515 27 6 -0.000001170 -0.000000248 -0.000000480 28 6 -0.000000694 -0.000000425 -0.000000168 29 6 -0.000000213 -0.000000507 0.000000087 30 6 -0.000000249 -0.000000428 0.000000049 31 6 -0.000000670 -0.000000516 -0.000000100 32 1 0.000000208 0.000000344 -0.000000040 33 1 0.000001242 -0.000000626 0.000000856 34 1 -0.000000091 0.000000957 -0.000000429 35 1 0.000001534 0.000001563 0.000000097 36 1 0.000000369 -0.000000557 0.000000401 37 1 -0.000001564 0.000000157 -0.000000816 38 1 -0.000001573 0.000000021 -0.000000760 39 1 -0.000001544 -0.000000150 -0.000000680 40 1 0.000000157 -0.000000674 0.000000344 41 1 0.000000123 -0.000000509 0.000000266 42 1 0.000000600 -0.000000843 0.000000627 43 1 -0.000000123 -0.000000997 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000017 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 94 DE= -3.73D-11 DEPred=-1.59D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00168 0.00258 0.00342 0.00973 Eigenvalues --- 0.01220 0.01524 0.01545 0.01581 0.01826 Eigenvalues --- 0.01857 0.01945 0.01991 0.02049 0.02116 Eigenvalues --- 0.02134 0.02168 0.02176 0.02185 0.02217 Eigenvalues --- 0.02232 0.02236 0.02248 0.02257 0.02411 Eigenvalues --- 0.02461 0.02532 0.02592 0.02633 0.02718 Eigenvalues --- 0.02873 0.03737 0.04382 0.05333 0.05593 Eigenvalues --- 0.05767 0.05876 0.06634 0.06728 0.07551 Eigenvalues --- 0.07986 0.08538 0.09152 0.10019 0.12521 Eigenvalues --- 0.13079 0.14428 0.15837 0.15924 0.15932 Eigenvalues --- 0.15996 0.16004 0.16011 0.16026 0.16107 Eigenvalues --- 0.16725 0.17671 0.19720 0.20884 0.21347 Eigenvalues --- 0.22039 0.22508 0.22871 0.22949 0.23986 Eigenvalues --- 0.24264 0.24318 0.24423 0.24627 0.24994 Eigenvalues --- 0.25179 0.25869 0.26158 0.27261 0.28319 Eigenvalues --- 0.29361 0.29956 0.30772 0.32002 0.32377 Eigenvalues --- 0.33317 0.34221 0.34445 0.35017 0.35097 Eigenvalues --- 0.35276 0.35358 0.35404 0.35475 0.35479 Eigenvalues --- 0.35549 0.35619 0.35650 0.35843 0.35938 Eigenvalues --- 0.36004 0.36278 0.36872 0.40665 0.42276 Eigenvalues --- 0.42766 0.43860 0.44156 0.46057 0.46465 Eigenvalues --- 0.46938 0.47931 0.48340 0.49370 0.50209 Eigenvalues --- 0.51251 0.51690 0.52253 0.53008 0.53601 Eigenvalues --- 0.54380 0.56427 0.57222 0.59273 0.61082 Eigenvalues --- 0.65064 0.67624 1.35951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.42456122D-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: 0.51270 0.48730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.645867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734437 5.275621 7.319854 2 9 0 -1.123714 7.877770 3.771949 3 9 0 3.834757 9.718645 3.963113 4 8 0 3.139281 5.677173 4.877658 5 1 0 3.376053 5.429665 3.957821 6 7 0 5.317178 7.407692 0.969220 7 7 0 4.494006 6.002642 2.518429 8 7 0 4.996590 7.113330 3.109806 9 7 0 2.017303 7.547416 8.471934 10 7 0 -0.449366 9.374770 15.437105 11 6 0 4.706594 6.229369 1.236532 12 6 0 5.477589 7.936972 2.169240 13 6 0 4.934304 7.259651 4.554739 14 6 0 3.530823 6.986906 5.059492 15 6 0 2.381039 8.044354 4.920953 16 6 0 1.044949 7.519991 4.567167 17 6 0 0.091347 8.347376 4.105519 18 6 0 0.283918 9.777840 4.192990 19 6 0 1.559348 10.217588 4.182320 20 6 0 2.589791 9.395659 4.384937 21 6 0 3.040285 7.614709 6.291616 22 6 0 2.291242 6.927544 7.363598 23 6 0 1.091190 5.481710 8.896185 24 6 0 1.333752 6.743508 9.357612 25 6 0 0.942744 7.293563 10.668697 26 6 0 0.246005 6.522723 11.606143 27 6 0 -0.114160 7.052543 12.832155 28 6 0 0.220528 8.374470 13.142552 29 6 0 0.916256 9.154820 12.215224 30 6 0 1.271289 8.614226 10.991326 31 6 0 -0.150215 8.927970 14.412039 32 1 0 4.411149 5.520662 0.476187 33 1 0 5.924895 8.892574 2.399248 34 1 0 0.837910 6.466516 4.696109 35 1 0 -0.579237 10.398151 4.428317 36 1 0 3.647488 8.419849 6.691302 37 1 0 0.581975 4.666747 9.388050 38 1 0 -0.021276 5.496612 11.382648 39 1 0 -0.653700 6.447288 13.551181 40 1 0 1.175479 10.179285 12.456067 41 1 0 1.810146 9.212314 10.267610 42 1 0 5.279392 8.256014 4.810997 43 1 0 5.595636 6.521771 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951429 5.292617 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596862 7.039983 4.062201 4.797272 4.075819 7 N 5.585469 6.053609 4.041088 2.739922 1.910490 8 N 5.634121 6.203299 2.977525 2.938953 2.485960 9 N 2.562880 5.662594 5.324174 4.204219 5.168005 10 N 9.352100 11.780136 12.252528 11.749575 12.726807 11 C 6.837409 6.567957 4.513246 4.002399 3.132936 12 C 6.900927 6.793334 3.015168 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720040 3.692053 2.415368 2.486031 2.958762 16 C 3.617993 2.337407 3.603053 2.806887 3.189798 17 C 4.739975 1.344683 3.989207 4.125056 4.395923 18 C 5.670207 2.401868 3.558765 5.043544 5.340713 19 C 5.856433 3.583570 2.339762 4.857474 5.125917 20 C 5.130309 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237230 2.400651 3.214616 22 C 1.743788 5.046266 4.662186 2.909037 3.875535 23 C 1.714952 6.074924 7.057902 4.514581 5.441576 24 C 2.543167 6.206877 6.648840 4.946412 5.920719 25 C 3.989188 7.223342 7.694778 6.401064 7.377734 26 C 4.705632 8.067644 9.028231 7.372822 8.335994 27 C 6.079492 9.153553 10.067867 8.703479 9.673113 28 C 6.767466 9.479551 9.956483 9.170769 10.148324 29 C 6.299385 8.779591 8.771139 8.418773 9.386803 30 C 4.984025 7.641846 7.562201 7.035099 8.002603 31 C 8.196991 10.736020 11.210942 10.596834 11.574254 32 H 7.352592 6.859498 5.487617 4.584222 3.633384 33 H 7.406392 7.252380 2.738018 4.923511 4.573564 34 H 3.017620 2.587214 4.482714 2.439741 2.839418 35 H 6.320948 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027367 3.327139 4.060394 37 H 2.444654 6.690339 8.095196 5.282462 6.154372 38 H 4.431440 8.050342 9.367179 7.234405 8.165438 39 H 6.775355 9.894471 11.080572 9.497883 10.454999 40 H 7.123134 9.273466 8.911465 9.030936 9.981062 41 H 4.918592 7.251355 6.640941 6.581444 7.521564 42 H 5.267239 6.497880 2.223773 3.351856 3.512670 43 H 4.666095 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237288 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602475 13 C 3.608941 2.433207 1.453658 4.892455 12.324103 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964116 3.795436 3.314840 3.603986 10.971356 16 C 5.586572 4.289018 4.231400 4.024105 11.127835 17 C 6.166741 5.234504 5.155164 4.838886 11.390906 18 C 6.429930 5.897551 5.521066 5.127258 11.275207 19 C 5.686899 5.398752 4.754087 5.073492 11.463658 20 C 4.801851 4.315373 3.553542 4.521867 11.462431 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045026 9.752159 3.743095 4.826384 27 C 13.052004 11.345062 10.983967 4.878479 3.505833 28 C 13.232555 11.694451 11.182899 5.072188 2.591202 29 C 12.202179 10.805756 10.184569 4.219985 3.506254 30 C 10.875089 9.433783 8.845842 2.835835 4.827424 31 C 14.591540 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345491 14.520655 34 H 5.902488 4.280714 4.497704 4.100752 11.201965 35 H 7.461629 6.978966 6.604420 5.587445 11.057015 36 H 6.046037 4.896157 4.044031 2.566961 9.704903 37 H 10.040500 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960834 9.809825 4.102908 5.626898 39 H 13.959925 12.182701 11.890824 5.843226 3.488354 40 H 12.521304 11.278902 10.552420 4.848579 3.489119 41 H 10.100297 8.806526 8.111308 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123714 43 H 4.151341 2.778082 2.083249 5.079796 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115319 5.056899 3.898079 2.589621 1.478262 17 C 5.832456 5.738398 4.983891 3.819809 2.449376 18 C 6.394713 5.870143 5.300776 4.368356 2.816526 19 C 5.872710 4.960476 4.503156 3.885030 2.437971 20 C 4.941528 3.921283 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024779 4.833239 4.740565 25 C 10.211015 9.655028 7.301656 6.185093 5.972348 26 C 11.292110 10.882312 8.499736 7.339219 7.180912 27 C 12.584743 12.072598 9.697706 8.585132 8.354449 28 C 12.902696 12.175454 9.859667 8.844165 8.507143 29 C 11.977337 11.100032 8.855473 7.920878 7.522308 30 C 10.613429 9.796981 7.528758 6.552886 6.197236 31 C 14.299127 13.510751 11.216148 10.236596 9.862492 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195347 5.483971 4.174865 2.766702 2.218418 35 H 7.450251 6.917079 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217547 11.003625 8.618957 7.404099 7.349531 39 H 13.432454 13.013856 10.621756 9.482099 9.286609 40 H 12.407602 11.373431 9.224099 8.393346 7.923967 41 H 9.942220 8.981104 6.797805 5.919262 5.502435 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647669 22 C 3.118376 4.179777 4.712355 4.634715 3.879838 23 C 4.785094 5.671173 6.420940 6.698376 6.157610 24 C 4.861553 5.630314 6.081335 6.237289 5.773996 25 C 6.106585 6.701544 6.967099 7.141653 6.827679 26 C 7.154022 7.720922 8.096423 8.395835 8.117445 27 C 8.358951 8.824568 9.067573 9.361505 9.173714 28 C 8.657195 9.037996 9.059146 9.245284 9.129734 29 C 7.821892 8.191443 8.071198 8.128381 8.010750 30 C 6.520613 6.991266 6.967516 7.001165 6.781848 31 C 10.016602 10.325686 10.263514 10.451453 10.405246 32 H 5.662574 6.310551 6.998015 6.627919 5.797522 33 H 5.513414 6.102367 5.985133 4.898266 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718501 37 H 5.621055 6.457002 7.293885 7.672465 7.171128 38 H 7.188996 7.816402 8.373364 8.753896 8.425449 39 H 9.205900 9.663641 9.977347 10.338680 10.160372 40 H 8.326081 8.617591 8.320726 8.282736 8.231494 41 H 5.995376 6.455521 6.288895 6.172862 5.936944 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010433 6.458293 8.786859 8.609059 9.785829 34 H 2.952025 3.072495 4.321416 4.695977 6.030490 35 H 4.931569 5.375931 6.850078 6.427588 7.134229 36 H 1.084756 2.125643 4.475359 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064184 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475073 6.207049 7.351563 43 H 3.058294 4.074052 6.035940 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643398 12.776007 11.401623 33 H 11.073974 12.194320 12.174843 11.023095 9.775343 34 H 6.935567 8.212497 8.681236 7.985625 6.665601 35 H 8.198851 9.057256 8.981803 8.026100 7.048398 36 H 6.270952 7.330047 7.305117 6.205926 4.916738 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632109 9.740520 9.747869 8.641030 7.374936 43 H 8.488639 9.694627 9.918445 8.981515 7.667498 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071467 5.609850 6.085947 0.000000 35 H 10.100505 8.019550 6.977651 4.187812 0.000000 36 H 8.619194 6.900443 4.881780 3.961066 5.186519 37 H 6.628317 9.737199 9.759496 5.031797 7.667879 38 H 4.579088 11.772759 11.295617 6.810926 8.526378 39 H 2.673641 14.052288 13.176606 8.979843 9.941907 40 H 2.673776 13.254805 11.196079 8.609039 8.220200 41 H 4.593491 10.782647 8.885072 6.286993 6.419712 42 H 11.050438 5.198708 2.576512 4.789809 6.249698 43 H 11.273961 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514519 6.336643 4.950947 4.298020 0.000000 41 H 4.098024 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882453 10.717457 8.887529 43 H 3.194803 6.906398 8.552369 10.579225 9.395709 41 42 43 41 H 0.000000 42 H 6.536422 0.000000 43 H 7.011070 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405168330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000028 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2572 1356. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001002 0.000000093 -0.000000530 2 9 0.000000588 0.000001909 -0.000000492 3 9 0.000001166 -0.000000142 0.000000739 4 8 -0.000000424 -0.000000002 -0.000000219 5 1 -0.000000394 0.000000084 -0.000000217 6 7 0.000000880 -0.000000098 0.000000493 7 7 0.000000077 -0.000000118 0.000000091 8 7 0.000000448 -0.000000370 0.000000360 9 7 -0.000000233 -0.000000240 -0.000000005 10 7 -0.000000627 -0.000000630 -0.000000147 11 6 0.000000381 0.000000090 0.000000138 12 6 0.000000872 -0.000000414 0.000000576 13 6 0.000000238 -0.000000649 0.000000380 14 6 0.000000084 -0.000000171 0.000000094 15 6 0.000000426 0.000000440 0.000000024 16 6 0.000000441 0.000000892 -0.000000130 17 6 0.000000719 0.000001282 -0.000000168 18 6 0.000001241 0.000001234 0.000000079 19 6 0.000001728 0.000000823 0.000000397 20 6 0.000001203 0.000000242 0.000000431 21 6 0.000000117 -0.000000246 0.000000168 22 6 -0.000000374 -0.000000171 -0.000000111 23 6 -0.000001178 0.000000053 -0.000000612 24 6 -0.000000727 -0.000000123 -0.000000264 25 6 -0.000000723 -0.000000212 -0.000000241 26 6 -0.000001146 -0.000000138 -0.000000551 27 6 -0.000001175 -0.000000373 -0.000000486 28 6 -0.000000655 -0.000000477 -0.000000267 29 6 -0.000000183 -0.000000433 -0.000000013 30 6 -0.000000267 -0.000000473 0.000000012 31 6 -0.000000773 -0.000000384 0.000000190 32 1 0.000000215 0.000000333 -0.000000031 33 1 0.000001238 -0.000000643 0.000000857 34 1 -0.000000100 0.000000971 -0.000000433 35 1 0.000001468 0.000001605 0.000000100 36 1 0.000000364 -0.000000548 0.000000394 37 1 -0.000001559 0.000000158 -0.000000820 38 1 -0.000001520 0.000000017 -0.000000728 39 1 -0.000001499 -0.000000159 -0.000000633 40 1 0.000000112 -0.000000648 0.000000350 41 1 0.000000072 -0.000000497 0.000000253 42 1 0.000000596 -0.000000852 0.000000627 43 1 -0.000000115 -0.000001014 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000048 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 95 DE= 2.68D-11 DEPred=-7.65D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00058 0.00186 0.00251 0.00340 0.00946 Eigenvalues --- 0.01192 0.01499 0.01543 0.01580 0.01826 Eigenvalues --- 0.01858 0.01948 0.01988 0.02047 0.02115 Eigenvalues --- 0.02132 0.02156 0.02172 0.02186 0.02218 Eigenvalues --- 0.02232 0.02235 0.02249 0.02258 0.02402 Eigenvalues --- 0.02452 0.02531 0.02592 0.02631 0.02745 Eigenvalues --- 0.02841 0.03726 0.04506 0.05326 0.05604 Eigenvalues --- 0.05776 0.05873 0.06620 0.06728 0.07543 Eigenvalues --- 0.07932 0.08548 0.09135 0.10084 0.12562 Eigenvalues --- 0.12992 0.14374 0.15821 0.15918 0.15931 Eigenvalues --- 0.15995 0.16003 0.16011 0.16024 0.16107 Eigenvalues --- 0.16702 0.17691 0.19669 0.20802 0.21344 Eigenvalues --- 0.22038 0.22395 0.22879 0.22942 0.23991 Eigenvalues --- 0.24267 0.24314 0.24418 0.24588 0.24993 Eigenvalues --- 0.25181 0.25868 0.26135 0.27147 0.28317 Eigenvalues --- 0.29350 0.29929 0.30638 0.31994 0.32368 Eigenvalues --- 0.33299 0.34226 0.34440 0.35022 0.35080 Eigenvalues --- 0.35255 0.35357 0.35396 0.35469 0.35482 Eigenvalues --- 0.35524 0.35626 0.35634 0.35843 0.35932 Eigenvalues --- 0.36002 0.36279 0.36882 0.40700 0.42259 Eigenvalues --- 0.42766 0.43799 0.44042 0.46053 0.46442 Eigenvalues --- 0.46936 0.47956 0.48350 0.49341 0.50131 Eigenvalues --- 0.51265 0.51489 0.52242 0.52938 0.53562 Eigenvalues --- 0.54297 0.56425 0.57172 0.59270 0.61057 Eigenvalues --- 0.65060 0.67639 1.35281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.72645367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27909 0.72091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 -0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 -0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79679 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0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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=-1.415010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734429 5.275622 7.319851 2 9 0 -1.123709 7.877778 3.771940 3 9 0 3.834766 9.718644 3.963123 4 8 0 3.139277 5.677173 4.877657 5 1 0 3.376049 5.429665 3.957821 6 7 0 5.317176 7.407692 0.969222 7 7 0 4.494005 6.002640 2.518429 8 7 0 4.996589 7.113327 3.109808 9 7 0 2.017302 7.547415 8.471934 10 7 0 -0.449363 9.374768 15.437107 11 6 0 4.706592 6.229369 1.236532 12 6 0 5.477588 7.936970 2.169242 13 6 0 4.934304 7.259647 4.554741 14 6 0 3.530822 6.986904 5.059493 15 6 0 2.381040 8.044355 4.920953 16 6 0 1.044949 7.519996 4.567165 17 6 0 0.091352 8.347382 4.105513 18 6 0 0.283925 9.777845 4.192982 19 6 0 1.559356 10.217592 4.182317 20 6 0 2.589796 9.395660 4.384939 21 6 0 3.040284 7.614708 6.291617 22 6 0 2.291239 6.927544 7.363598 23 6 0 1.091182 5.481711 8.896183 24 6 0 1.333749 6.743508 9.357612 25 6 0 0.942743 7.293562 10.668698 26 6 0 0.246023 6.522715 11.606152 27 6 0 -0.114141 7.052536 12.832164 28 6 0 0.220529 8.374469 13.142553 29 6 0 0.916239 9.154825 12.215217 30 6 0 1.271272 8.614232 10.991319 31 6 0 -0.150213 8.927968 14.412041 32 1 0 4.411147 5.520663 0.476187 33 1 0 5.924893 8.892573 2.399252 34 1 0 0.837907 6.466521 4.696107 35 1 0 -0.579229 10.398159 4.428304 36 1 0 3.647488 8.419846 6.691304 37 1 0 0.581965 4.666749 9.388047 38 1 0 -0.021244 5.496600 11.382664 39 1 0 -0.653668 6.447275 13.551197 40 1 0 1.175449 10.179294 12.456055 41 1 0 1.810115 9.212323 10.267597 42 1 0 5.279395 8.256007 4.811000 43 1 0 5.595633 6.521763 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951427 5.292619 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744582 5.125976 4.313443 0.981540 0.000000 6 N 7.596861 7.039972 4.062202 4.797271 4.075818 7 N 5.585470 6.053606 4.041092 2.739923 1.910491 8 N 5.634121 6.203294 2.977526 2.938952 2.485959 9 N 2.562880 5.662600 5.324170 4.204219 5.168005 10 N 9.352100 11.780146 12.252523 11.749575 12.726807 11 C 6.837409 6.567950 4.513249 4.002398 3.132935 12 C 6.900926 6.793325 3.015167 4.232008 3.728546 13 C 4.671337 6.139576 2.757837 2.414668 2.476551 14 C 3.356298 4.910816 2.959191 1.379046 1.913800 15 C 3.720040 3.692052 2.415367 2.486031 2.958762 16 C 3.617993 2.337407 3.603054 2.806886 3.189797 17 C 4.739977 1.344683 3.989208 4.125055 4.395921 18 C 5.670210 2.401868 3.558765 5.043543 5.340712 19 C 5.856435 3.583571 2.339762 4.857475 5.125917 20 C 5.130309 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237226 2.400651 3.214616 22 C 1.743788 5.046269 4.662182 2.909037 3.875535 23 C 1.714952 6.074929 7.057899 4.514582 5.441576 24 C 2.543167 6.206884 6.648837 4.946412 5.920719 25 C 3.989188 7.223351 7.694774 6.401064 7.377734 26 C 4.705632 8.067667 9.028230 7.372822 8.335994 27 C 6.079492 9.153575 10.067864 8.703478 9.673113 28 C 6.767467 9.479561 9.956478 9.170769 10.148325 29 C 6.299385 8.779588 8.771131 8.418773 9.386803 30 C 4.984025 7.641841 7.562193 7.035099 8.002603 31 C 8.196991 10.736031 11.210937 10.596834 11.574255 32 H 7.352592 6.859491 5.487621 4.584222 3.633384 33 H 7.406390 7.252370 2.738014 4.923510 4.573562 34 H 3.017619 2.587213 4.482715 2.439740 2.839419 35 H 6.320952 2.660750 4.490154 6.026352 6.368007 36 H 3.733767 5.619685 3.027362 3.327139 4.060394 37 H 2.444654 6.690343 8.095193 5.282463 6.154373 38 H 4.431440 8.050377 9.367180 7.234404 8.165438 39 H 6.775355 9.894501 11.080571 9.497882 10.454999 40 H 7.123134 9.273454 8.911456 9.030937 9.981062 41 H 4.918592 7.251338 6.640931 6.581445 7.521565 42 H 5.267239 6.497880 2.223771 3.351856 3.512670 43 H 4.666095 6.966666 3.798408 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630582 6.149552 0.000000 10 N 15.698473 14.237288 13.665095 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602474 13 C 3.608941 2.433206 1.453658 4.892455 12.324102 14 C 4.483129 2.890243 2.442484 3.774874 11.368317 15 C 4.964113 3.795437 3.314839 3.603987 10.971357 16 C 5.586567 4.289018 4.231398 4.024108 11.127838 17 C 6.166732 5.234502 5.155161 4.838891 11.390914 18 C 6.429920 5.897548 5.521062 5.127265 11.275217 19 C 5.686891 5.398751 4.754084 5.073497 11.463664 20 C 4.801848 4.315374 3.553541 4.521868 11.462431 21 C 5.792666 4.353046 3.768610 2.409316 9.945624 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247504 7.169136 2.303219 7.766135 24 C 9.309883 7.570372 7.251774 1.377656 6.860268 25 C 10.640889 8.983586 8.579217 2.458635 5.385824 26 C 11.817109 10.045026 9.752157 3.743095 4.826384 27 C 13.052002 11.345062 10.983965 4.878480 3.505833 28 C 13.232554 11.694451 11.182899 5.072188 2.591202 29 C 12.202177 10.805757 10.184569 4.219985 3.506254 30 C 10.875087 9.433784 8.845843 2.835835 4.827424 31 C 14.591538 13.099020 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345488 14.520652 34 H 5.902485 4.280715 4.497704 4.100752 11.201966 35 H 7.461618 6.978963 6.604416 5.587456 11.057031 36 H 6.046035 4.896158 4.044030 2.566961 9.704903 37 H 10.040498 8.017500 8.055491 3.346295 7.734353 38 H 11.857098 9.960834 9.809822 4.102908 5.626899 39 H 13.959924 12.182701 11.890821 5.843226 3.488354 40 H 12.521302 11.278903 10.552422 4.848579 3.489119 41 H 10.100295 8.806528 8.111310 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123714 43 H 4.151342 2.778081 2.083249 5.079796 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719886 4.143917 2.696115 1.568246 0.000000 16 C 5.115316 5.056894 3.898078 2.589621 1.478262 17 C 5.832451 5.738390 4.983890 3.819809 2.449376 18 C 6.394706 5.870134 5.300775 4.368356 2.816526 19 C 5.872706 4.960468 4.503156 3.885030 2.437972 20 C 4.941527 3.921279 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397653 6.064549 4.789326 4.902380 24 C 8.808652 8.382625 6.024779 4.833239 4.740566 25 C 10.211014 9.655026 7.301656 6.185093 5.972349 26 C 11.292110 10.882309 8.499732 7.339218 7.180917 27 C 12.584743 12.072596 9.697702 8.585132 8.354454 28 C 12.902696 12.175452 9.859667 8.844164 8.507144 29 C 11.977336 11.100031 8.855475 7.920878 7.522305 30 C 10.613429 9.796980 7.528761 6.552887 6.197232 31 C 14.299127 13.510749 11.216148 10.236596 9.862493 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054631 4.431404 34 H 5.195346 5.483968 4.174865 2.766702 2.218417 35 H 7.450244 6.917069 6.345494 5.378437 3.813960 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315181 7.001915 5.728460 5.882161 38 H 11.217547 11.003622 8.618951 7.404098 7.349539 39 H 13.432454 13.013853 10.621751 9.482098 9.286615 40 H 12.407601 11.373430 9.224104 8.393346 7.923961 41 H 9.942219 8.981104 6.797811 5.919263 5.502427 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180743 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084231 3.662963 2.647669 22 C 3.118377 4.179780 4.712360 4.634719 3.879838 23 C 4.785096 5.671178 6.420945 6.698380 6.157610 24 C 4.861555 5.630320 6.081343 6.237294 5.773997 25 C 6.106588 6.701552 6.967108 7.141659 6.827680 26 C 7.154033 7.720940 8.096444 8.395849 8.117450 27 C 8.358961 8.824585 9.067593 9.361519 9.173719 28 C 8.657198 9.038004 9.059156 9.245290 9.129735 29 C 7.821888 8.191441 8.071198 8.128380 8.010746 30 C 6.520608 6.991262 6.967513 7.001162 6.781843 31 C 10.016605 10.325694 10.263525 10.451459 10.405247 32 H 5.662572 6.310545 6.998009 6.627915 5.797522 33 H 5.513408 6.102357 5.985122 4.898256 3.913939 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404467 3.726554 2.718500 37 H 5.621056 6.457006 7.293890 7.672469 7.171127 38 H 7.189014 7.816429 8.373393 8.753917 8.425458 39 H 9.205914 9.663664 9.977373 10.338698 10.160379 40 H 8.326072 8.617582 8.320718 8.282728 8.231486 41 H 5.995363 6.455505 6.288881 6.172850 5.936933 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010430 6.458290 8.786857 8.609057 9.785826 34 H 2.952024 3.072494 4.321416 4.695978 6.030491 35 H 4.931573 5.375938 6.850086 6.427600 7.134243 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475072 6.207049 7.351562 43 H 3.058295 4.074052 6.035940 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643399 12.776006 11.401622 33 H 11.073970 12.194316 12.174840 11.023093 9.775341 34 H 6.935575 8.212505 8.681237 7.985620 6.665595 35 H 8.198878 9.057283 8.981819 8.026102 7.048398 36 H 6.270950 7.330045 7.305117 6.205927 4.916739 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632104 9.740516 9.747868 8.641032 7.374939 43 H 8.488632 9.694621 9.918445 8.981520 7.667504 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071468 5.609850 6.085942 0.000000 35 H 10.100521 8.019542 6.977639 4.187812 0.000000 36 H 8.619194 6.900443 4.881778 3.961065 5.186524 37 H 6.628317 9.737199 9.759494 5.031797 7.667886 38 H 4.579089 11.772761 11.295613 6.810941 8.526415 39 H 2.673642 14.052289 13.176601 8.979854 9.941941 40 H 2.673776 13.254803 11.196078 8.609030 8.220193 41 H 4.593491 10.782645 8.885072 6.286980 6.419697 42 H 11.050437 5.198708 2.576512 4.789809 6.249700 43 H 11.273961 4.796800 3.545867 4.768745 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514521 6.336644 4.950947 4.298020 0.000000 41 H 4.098028 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882447 10.717452 8.887534 43 H 3.194805 6.906398 8.552358 10.579217 9.395717 41 42 43 41 H 0.000000 42 H 6.536428 0.000000 43 H 7.011081 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404877667 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1884 13. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000990 0.000000071 -0.000000510 2 9 0.000000655 0.000001914 -0.000000459 3 9 0.000001395 -0.000000088 0.000000655 4 8 -0.000000432 0.000000013 -0.000000210 5 1 -0.000000388 0.000000079 -0.000000225 6 7 0.000000890 -0.000000121 0.000000451 7 7 0.000000072 -0.000000061 0.000000066 8 7 0.000000412 -0.000000420 0.000000342 9 7 -0.000000287 -0.000000251 -0.000000019 10 7 -0.000000652 -0.000000611 -0.000000115 11 6 0.000000366 0.000000065 0.000000175 12 6 0.000000905 -0.000000410 0.000000623 13 6 0.000000227 -0.000000664 0.000000381 14 6 0.000000068 -0.000000177 0.000000106 15 6 0.000000562 0.000000202 0.000000175 16 6 0.000000285 0.000000901 -0.000000228 17 6 0.000000741 0.000001438 -0.000000212 18 6 0.000001352 0.000001284 0.000000134 19 6 0.000001349 0.000000707 0.000000418 20 6 0.000001094 0.000000388 0.000000409 21 6 0.000000112 -0.000000236 0.000000135 22 6 -0.000000332 -0.000000119 -0.000000107 23 6 -0.000001155 0.000000062 -0.000000568 24 6 -0.000000729 -0.000000138 -0.000000304 25 6 -0.000000721 -0.000000241 -0.000000255 26 6 -0.000001184 -0.000000122 -0.000000529 27 6 -0.000001180 -0.000000226 -0.000000475 28 6 -0.000000685 -0.000000428 -0.000000173 29 6 -0.000000217 -0.000000523 0.000000106 30 6 -0.000000239 -0.000000449 0.000000059 31 6 -0.000000683 -0.000000500 -0.000000069 32 1 0.000000208 0.000000342 -0.000000040 33 1 0.000001251 -0.000000625 0.000000854 34 1 -0.000000090 0.000000932 -0.000000428 35 1 0.000001555 0.000001545 0.000000103 36 1 0.000000366 -0.000000544 0.000000398 37 1 -0.000001559 0.000000154 -0.000000817 38 1 -0.000001561 0.000000015 -0.000000755 39 1 -0.000001533 -0.000000147 -0.000000673 40 1 0.000000147 -0.000000675 0.000000346 41 1 0.000000117 -0.000000506 0.000000259 42 1 0.000000607 -0.000000829 0.000000630 43 1 -0.000000118 -0.000001003 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000020 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 96 DE= -2.32D-11 DEPred=-1.42D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00045 0.00181 0.00259 0.00342 0.00977 Eigenvalues --- 0.01205 0.01529 0.01541 0.01580 0.01825 Eigenvalues --- 0.01857 0.01942 0.01992 0.02047 0.02116 Eigenvalues --- 0.02134 0.02164 0.02174 0.02185 0.02217 Eigenvalues --- 0.02232 0.02235 0.02248 0.02257 0.02417 Eigenvalues --- 0.02460 0.02532 0.02592 0.02634 0.02722 Eigenvalues --- 0.02862 0.03728 0.04392 0.05325 0.05599 Eigenvalues --- 0.05757 0.05872 0.06610 0.06732 0.07551 Eigenvalues --- 0.07982 0.08507 0.09161 0.10034 0.12533 Eigenvalues --- 0.13075 0.14413 0.15839 0.15926 0.15932 Eigenvalues --- 0.15995 0.16003 0.16010 0.16025 0.16104 Eigenvalues --- 0.16707 0.17670 0.19722 0.20871 0.21337 Eigenvalues --- 0.22038 0.22507 0.22879 0.22966 0.23995 Eigenvalues --- 0.24242 0.24308 0.24417 0.24629 0.24994 Eigenvalues --- 0.25179 0.25858 0.26152 0.27228 0.28320 Eigenvalues --- 0.29314 0.29941 0.30779 0.31944 0.32395 Eigenvalues --- 0.33316 0.34250 0.34436 0.35020 0.35091 Eigenvalues --- 0.35276 0.35358 0.35405 0.35473 0.35480 Eigenvalues --- 0.35554 0.35615 0.35645 0.35845 0.35935 Eigenvalues --- 0.36005 0.36277 0.36898 0.40668 0.42250 Eigenvalues --- 0.42763 0.43711 0.44258 0.46058 0.46444 Eigenvalues --- 0.46938 0.47895 0.48352 0.49329 0.50190 Eigenvalues --- 0.51271 0.51622 0.52207 0.53027 0.53615 Eigenvalues --- 0.54358 0.56433 0.57213 0.59276 0.61094 Eigenvalues --- 0.65052 0.67690 1.35567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-7.95423546D-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: 0.72847 0.27153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96356 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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-0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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=-1.816969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734428 5.275623 7.319851 2 9 0 -1.123711 7.877775 3.771941 3 9 0 3.834762 9.718645 3.963119 4 8 0 3.139278 5.677173 4.877658 5 1 0 3.376050 5.429665 3.957821 6 7 0 5.317179 7.407691 0.969222 7 7 0 4.494007 6.002641 2.518430 8 7 0 4.996590 7.113328 3.109808 9 7 0 2.017301 7.547415 8.471934 10 7 0 -0.449361 9.374768 15.437107 11 6 0 4.706595 6.229369 1.236533 12 6 0 5.477589 7.936971 2.169243 13 6 0 4.934304 7.259649 4.554741 14 6 0 3.530822 6.986905 5.059493 15 6 0 2.381039 8.044355 4.920952 16 6 0 1.044949 7.519994 4.567164 17 6 0 0.091350 8.347380 4.105514 18 6 0 0.283922 9.777843 4.192984 19 6 0 1.559352 10.217591 4.182318 20 6 0 2.589794 9.395660 4.384938 21 6 0 3.040283 7.614708 6.291616 22 6 0 2.291239 6.927544 7.363597 23 6 0 1.091182 5.481711 8.896183 24 6 0 1.333749 6.743508 9.357612 25 6 0 0.942743 7.293563 10.668697 26 6 0 0.246017 6.522718 11.606150 27 6 0 -0.114146 7.052538 12.832162 28 6 0 0.220530 8.374469 13.142554 29 6 0 0.916245 9.154823 12.215219 30 6 0 1.271277 8.614230 10.991321 31 6 0 -0.150211 8.927969 14.412041 32 1 0 4.411151 5.520662 0.476188 33 1 0 5.924894 8.892573 2.399251 34 1 0 0.837908 6.466519 4.696105 35 1 0 -0.579233 10.398156 4.428309 36 1 0 3.647487 8.419848 6.691303 37 1 0 0.581965 4.666749 9.388047 38 1 0 -0.021254 5.496604 11.382659 39 1 0 -0.653676 6.447279 13.551193 40 1 0 1.175460 10.179291 12.456059 41 1 0 1.810124 9.212320 10.267601 42 1 0 5.279393 8.256010 4.810999 43 1 0 5.595633 6.521766 5.015360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246696 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596862 7.039977 4.062202 4.797272 4.075818 7 N 5.585470 6.053608 4.041091 2.739923 1.910491 8 N 5.634121 6.203296 2.977526 2.938952 2.485960 9 N 2.562880 5.662599 5.324172 4.204219 5.168005 10 N 9.352100 11.780146 12.252525 11.749575 12.726808 11 C 6.837409 6.567953 4.513248 4.002398 3.132935 12 C 6.900927 6.793329 3.015168 4.232009 3.728547 13 C 4.671337 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958762 16 C 3.617992 2.337407 3.603053 2.806887 3.189798 17 C 4.739975 1.344683 3.989208 4.125055 4.395922 18 C 5.670207 2.401868 3.558765 5.043544 5.340713 19 C 5.856433 3.583570 2.339762 4.857474 5.125917 20 C 5.130309 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046268 4.662184 2.909037 3.875535 23 C 1.714952 6.074927 7.057900 4.514582 5.441576 24 C 2.543167 6.206882 6.648838 4.946412 5.920720 25 C 3.989188 7.223350 7.694776 6.401064 7.377734 26 C 4.705632 8.067662 9.028231 7.372822 8.335994 27 C 6.079492 9.153570 10.067866 8.703479 9.673113 28 C 6.767467 9.479561 9.956480 9.170769 10.148325 29 C 6.299385 8.779591 8.771134 8.418773 9.386803 30 C 4.984025 7.641845 7.562196 7.035099 8.002603 31 C 8.196991 10.736030 11.210939 10.596834 11.574255 32 H 7.352592 6.859495 5.487620 4.584222 3.633384 33 H 7.406392 7.252374 2.738016 4.923510 4.573563 34 H 3.017619 2.587213 4.482714 2.439741 2.839418 35 H 6.320948 2.660751 4.490154 6.026352 6.368008 36 H 3.733767 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154373 38 H 4.431440 8.050368 9.367180 7.234405 8.165438 39 H 6.775355 9.894494 11.080572 9.497883 10.455000 40 H 7.123134 9.273460 8.911459 9.030937 9.981062 41 H 4.918592 7.251345 6.640935 6.581444 7.521564 42 H 5.267240 6.497880 2.223772 3.351856 3.512670 43 H 4.666096 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665095 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602474 13 C 3.608941 2.433207 1.453658 4.892455 12.324101 14 C 4.483129 2.890243 2.442484 3.774874 11.368317 15 C 4.964114 3.795437 3.314840 3.603987 10.971357 16 C 5.586569 4.289018 4.231399 4.024108 11.127839 17 C 6.166736 5.234504 5.155162 4.838890 11.390913 18 C 6.429925 5.897550 5.521064 5.127263 11.275215 19 C 5.686896 5.398752 4.754086 5.073495 11.463662 20 C 4.801850 4.315374 3.553542 4.521868 11.462432 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579217 2.458635 5.385824 26 C 11.817110 10.045026 9.752158 3.743095 4.826384 27 C 13.052003 11.345062 10.983965 4.878479 3.505833 28 C 13.232554 11.694451 11.182898 5.072188 2.591202 29 C 12.202178 10.805756 10.184569 4.219985 3.506254 30 C 10.875088 9.433784 8.845842 2.835835 4.827425 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128932 7.345489 14.520652 34 H 5.902485 4.280714 4.497704 4.100754 11.201969 35 H 7.461624 6.978965 6.604418 5.587451 11.057026 36 H 6.046036 4.896158 4.044031 2.566961 9.704902 37 H 10.040499 8.017500 8.055492 3.346295 7.734353 38 H 11.857099 9.960834 9.809823 4.102908 5.626899 39 H 13.959925 12.182701 11.890822 5.843226 3.488354 40 H 12.521303 11.278902 10.552420 4.848579 3.489119 41 H 10.100296 8.806527 8.111309 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123713 43 H 4.151342 2.778081 2.083249 5.079795 12.381211 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696114 1.568245 0.000000 16 C 5.115318 5.056896 3.898078 2.589621 1.478262 17 C 5.832454 5.738394 4.983891 3.819809 2.449376 18 C 6.394710 5.870138 5.300775 4.368356 2.816526 19 C 5.872708 4.960472 4.503156 3.885030 2.437971 20 C 4.941528 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502967 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024779 4.833239 4.740566 25 C 10.211015 9.655027 7.301655 6.185093 5.972349 26 C 11.292110 10.882310 8.499733 7.339219 7.180916 27 C 12.584743 12.072596 9.697703 8.585132 8.354453 28 C 12.902696 12.175452 9.859666 8.844164 8.507144 29 C 11.977337 11.100031 8.855473 7.920878 7.522306 30 C 10.613429 9.796980 7.528759 6.552886 6.197234 31 C 14.299127 13.510749 11.216147 10.236596 9.862493 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195346 5.483968 4.174865 2.766702 2.218418 35 H 7.450248 6.917074 6.345494 5.378436 3.813959 36 H 5.972808 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001916 5.728461 5.882161 38 H 11.217548 11.003623 8.618953 7.404099 7.349538 39 H 13.432455 13.013854 10.621752 9.482099 9.286614 40 H 12.407601 11.373430 9.224101 8.393346 7.923964 41 H 9.942220 8.981104 6.797808 5.919262 5.502430 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647669 22 C 3.118377 4.179779 4.712357 4.634717 3.879838 23 C 4.785095 5.671176 6.420942 6.698377 6.157610 24 C 4.861555 5.630319 6.081340 6.237292 5.773997 25 C 6.106588 6.701550 6.967105 7.141657 6.827680 26 C 7.154031 7.720936 8.096437 8.395845 8.117449 27 C 8.358960 8.824581 9.067587 9.361515 9.173718 28 C 8.657199 9.038003 9.059154 9.245288 9.129735 29 C 7.821891 8.191443 8.071198 8.128380 8.010747 30 C 6.520611 6.991265 6.967514 7.001162 6.781845 31 C 10.016606 10.325693 10.263522 10.451458 10.405247 32 H 5.662573 6.310549 6.998013 6.627918 5.797523 33 H 5.513410 6.102361 5.985127 4.898261 3.913942 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672466 7.171127 38 H 7.189010 7.816422 8.373384 8.753910 8.425456 39 H 9.205912 9.663659 9.977365 10.338692 10.160378 40 H 8.326076 8.617586 8.320721 8.282730 8.231489 41 H 5.995368 6.455511 6.288885 6.172853 5.936937 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010432 6.458291 8.786858 8.609058 9.785827 34 H 2.952025 3.072495 4.321417 4.695979 6.030493 35 H 4.931570 5.375934 6.850081 6.427594 7.134238 36 H 1.084756 2.125643 4.475358 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351562 43 H 3.058295 4.074052 6.035941 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643399 12.776007 11.401623 33 H 11.073971 12.194317 12.174841 11.023093 9.775341 34 H 6.935575 8.212505 8.681239 7.985624 6.665600 35 H 8.198869 9.057274 8.981814 8.026101 7.048398 36 H 6.270950 7.330045 7.305116 6.205926 4.916738 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632105 9.740516 9.747868 8.641030 7.374937 43 H 8.488633 9.694622 9.918443 8.981516 7.667501 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461623 4.166459 0.000000 34 H 10.071471 5.609850 6.085944 0.000000 35 H 10.100516 8.019547 6.977644 4.187812 0.000000 36 H 8.619193 6.900443 4.881779 3.961066 5.186521 37 H 6.628318 9.737200 9.759495 5.031798 7.667881 38 H 4.579089 11.772761 11.295614 6.810939 8.526402 39 H 2.673642 14.052289 13.176603 8.979853 9.941930 40 H 2.673776 13.254804 11.196077 8.609036 8.220195 41 H 4.593491 10.782646 8.885072 6.286986 6.419701 42 H 11.050436 5.198708 2.576512 4.789809 6.249699 43 H 11.273959 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514519 6.336644 4.950947 4.298020 0.000000 41 H 4.098026 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882448 10.717453 8.887531 43 H 3.194804 6.906399 8.552361 10.579218 9.395713 41 42 43 41 H 0.000000 42 H 6.536425 0.000000 43 H 7.011076 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404403071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3324 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000990 0.000000062 -0.000000521 2 9 0.000000681 0.000001911 -0.000000452 3 9 0.000001511 -0.000000053 0.000000638 4 8 -0.000000444 0.000000033 -0.000000211 5 1 -0.000000383 0.000000081 -0.000000232 6 7 0.000000864 -0.000000104 0.000000428 7 7 0.000000100 -0.000000070 0.000000061 8 7 0.000000412 -0.000000439 0.000000367 9 7 -0.000000302 -0.000000255 -0.000000002 10 7 -0.000000658 -0.000000611 -0.000000112 11 6 0.000000349 0.000000066 0.000000182 12 6 0.000000910 -0.000000406 0.000000619 13 6 0.000000234 -0.000000655 0.000000377 14 6 0.000000098 -0.000000224 0.000000147 15 6 0.000000550 0.000000149 0.000000177 16 6 0.000000259 0.000000884 -0.000000223 17 6 0.000000735 0.000001574 -0.000000223 18 6 0.000001371 0.000001174 0.000000155 19 6 0.000001242 0.000000814 0.000000386 20 6 0.000001013 0.000000339 0.000000449 21 6 0.000000140 -0.000000259 0.000000114 22 6 -0.000000339 -0.000000120 -0.000000095 23 6 -0.000001152 0.000000072 -0.000000565 24 6 -0.000000714 -0.000000123 -0.000000310 25 6 -0.000000725 -0.000000246 -0.000000253 26 6 -0.000001135 -0.000000131 -0.000000529 27 6 -0.000001155 -0.000000284 -0.000000470 28 6 -0.000000686 -0.000000436 -0.000000190 29 6 -0.000000232 -0.000000481 0.000000059 30 6 -0.000000277 -0.000000451 0.000000031 31 6 -0.000000693 -0.000000476 -0.000000021 32 1 0.000000207 0.000000345 -0.000000040 33 1 0.000001250 -0.000000622 0.000000855 34 1 -0.000000085 0.000000931 -0.000000410 35 1 0.000001583 0.000001531 0.000000060 36 1 0.000000370 -0.000000533 0.000000397 37 1 -0.000001561 0.000000155 -0.000000822 38 1 -0.000001531 0.000000008 -0.000000737 39 1 -0.000001505 -0.000000157 -0.000000654 40 1 0.000000116 -0.000000660 0.000000337 41 1 0.000000086 -0.000000496 0.000000252 42 1 0.000000608 -0.000000831 0.000000635 43 1 -0.000000123 -0.000001003 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000041 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 97 DE= -1.27D-11 DEPred=-1.82D-12 R= 7.01D+00 Trust test= 7.01D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.00194 0.00234 0.00343 0.00948 Eigenvalues --- 0.01200 0.01500 0.01546 0.01580 0.01825 Eigenvalues --- 0.01858 0.01946 0.01990 0.02047 0.02115 Eigenvalues --- 0.02132 0.02160 0.02172 0.02186 0.02218 Eigenvalues --- 0.02232 0.02235 0.02249 0.02257 0.02405 Eigenvalues --- 0.02456 0.02531 0.02592 0.02634 0.02724 Eigenvalues --- 0.02857 0.03734 0.04526 0.05318 0.05600 Eigenvalues --- 0.05766 0.05878 0.06628 0.06734 0.07547 Eigenvalues --- 0.07938 0.08547 0.09132 0.10081 0.12577 Eigenvalues --- 0.13009 0.14415 0.15822 0.15918 0.15931 Eigenvalues --- 0.15993 0.16003 0.16009 0.16023 0.16104 Eigenvalues --- 0.16709 0.17699 0.19690 0.20813 0.21339 Eigenvalues --- 0.22038 0.22467 0.22875 0.22949 0.23988 Eigenvalues --- 0.24276 0.24312 0.24412 0.24594 0.24993 Eigenvalues --- 0.25183 0.25867 0.26140 0.27186 0.28360 Eigenvalues --- 0.29350 0.29964 0.30697 0.31993 0.32362 Eigenvalues --- 0.33302 0.34259 0.34446 0.35018 0.35076 Eigenvalues --- 0.35296 0.35357 0.35400 0.35473 0.35484 Eigenvalues --- 0.35559 0.35619 0.35644 0.35844 0.35934 Eigenvalues --- 0.36003 0.36277 0.36907 0.40674 0.42251 Eigenvalues --- 0.42766 0.43739 0.44105 0.46055 0.46464 Eigenvalues --- 0.46939 0.47997 0.48365 0.49355 0.50103 Eigenvalues --- 0.51255 0.51553 0.52184 0.52932 0.53570 Eigenvalues --- 0.54283 0.56435 0.57189 0.59279 0.61070 Eigenvalues --- 0.65058 0.67725 1.34126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.64141097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29577 0.70423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.469689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734437 5.275619 7.319854 2 9 0 -1.123710 7.877780 3.771951 3 9 0 3.834766 9.718644 3.963122 4 8 0 3.139278 5.677171 4.877656 5 1 0 3.376048 5.429665 3.957819 6 7 0 5.317173 7.407693 0.969218 7 7 0 4.494001 6.002641 2.518426 8 7 0 4.996588 7.113327 3.109805 9 7 0 2.017304 7.547413 8.471934 10 7 0 -0.449374 9.374773 15.437100 11 6 0 4.706588 6.229371 1.236529 12 6 0 5.477587 7.936970 2.169239 13 6 0 4.934305 7.259646 4.554738 14 6 0 3.530824 6.986903 5.059492 15 6 0 2.381042 8.044354 4.920955 16 6 0 1.044951 7.519996 4.567170 17 6 0 0.091352 8.347384 4.105522 18 6 0 0.283926 9.777846 4.192993 19 6 0 1.559357 10.217592 4.182325 20 6 0 2.589798 9.395660 4.384942 21 6 0 3.040288 7.614706 6.291617 22 6 0 2.291244 6.927541 7.363599 23 6 0 1.091190 5.481708 8.896186 24 6 0 1.333753 6.743506 9.357612 25 6 0 0.942744 7.293562 10.668697 26 6 0 0.246021 6.522716 11.606150 27 6 0 -0.114146 7.052538 12.832161 28 6 0 0.220524 8.374471 13.142549 29 6 0 0.916236 9.154826 12.215214 30 6 0 1.271272 8.614231 10.991318 31 6 0 -0.150221 8.927972 14.412036 32 1 0 4.411140 5.520666 0.476184 33 1 0 5.924894 8.892571 2.399249 34 1 0 0.837909 6.466521 4.696110 35 1 0 -0.579227 10.398160 4.428320 36 1 0 3.647494 8.419844 6.691304 37 1 0 0.581974 4.666746 9.388050 38 1 0 -0.021246 5.496600 11.382662 39 1 0 -0.653674 6.447278 13.551193 40 1 0 1.175446 10.179296 12.456051 41 1 0 1.810117 9.212322 10.267596 42 1 0 5.279396 8.256006 4.810997 43 1 0 5.595635 6.521762 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923244 4.201616 0.000000 5 H 3.744583 5.125978 4.313443 0.981540 0.000000 6 N 7.596862 7.039976 4.062202 4.797272 4.075818 7 N 5.585470 6.053607 4.041090 2.739922 1.910490 8 N 5.634121 6.203296 2.977526 2.938952 2.485959 9 N 2.562880 5.662593 5.324171 4.204220 5.168006 10 N 9.352100 11.780129 12.252521 11.749576 12.726808 11 C 6.837409 6.567952 4.513248 4.002398 3.132935 12 C 6.900927 6.793329 3.015168 4.232009 3.728547 13 C 4.671336 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617996 2.337407 3.603054 2.806887 3.189798 17 C 4.739979 1.344683 3.989208 4.125055 4.395922 18 C 5.670211 2.401868 3.558765 5.043544 5.340713 19 C 5.856436 3.583570 2.339762 4.857475 5.125917 20 C 5.130311 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057900 4.514582 5.441577 24 C 2.543167 6.206877 6.648837 4.946413 5.920720 25 C 3.989188 7.223340 7.694774 6.401065 7.377735 26 C 4.705632 8.067654 9.028230 7.372823 8.335995 27 C 6.079492 9.153560 10.067864 8.703479 9.673114 28 C 6.767467 9.479546 9.956477 9.170770 10.148325 29 C 6.299385 8.779574 8.771131 8.418774 9.386804 30 C 4.984025 7.641830 7.562193 7.035100 8.002603 31 C 8.196991 10.736014 11.210936 10.596835 11.574255 32 H 7.352592 6.859493 5.487619 4.584222 3.633384 33 H 7.406391 7.252374 2.738016 4.923511 4.573563 34 H 3.017622 2.587213 4.482714 2.439740 2.839419 35 H 6.320953 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095195 5.282463 6.154373 38 H 4.431440 8.050365 9.367180 7.234405 8.165438 39 H 6.775356 9.894486 11.080570 9.497883 10.455000 40 H 7.123134 9.273440 8.911455 9.030937 9.981062 41 H 4.918592 7.251328 6.640931 6.581445 7.521565 42 H 5.267239 6.497880 2.223771 3.351856 3.512670 43 H 4.666094 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149553 0.000000 10 N 15.698474 14.237288 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795436 3.314839 3.603985 10.971352 16 C 5.586569 4.289017 4.231398 4.024104 11.127830 17 C 6.166735 5.234502 5.155162 4.838885 11.390899 18 C 6.429924 5.897549 5.521064 5.127257 11.275200 19 C 5.686895 5.398751 4.754085 5.073492 11.463651 20 C 4.801849 4.315373 3.553542 4.521865 11.462425 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752159 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878479 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805757 10.184570 4.219985 3.506254 30 C 10.875087 9.433784 8.845843 2.835835 4.827425 31 C 14.591538 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902486 4.280714 4.497704 4.100750 11.201959 35 H 7.461623 6.978963 6.604417 5.587446 11.057008 36 H 6.046036 4.896157 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960834 9.809823 4.102908 5.626899 39 H 13.959925 12.182701 11.890823 5.843226 3.488354 40 H 12.521302 11.278903 10.552422 4.848579 3.489119 41 H 10.100295 8.806528 8.111311 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151342 2.778081 2.083249 5.079798 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696114 1.568246 0.000000 16 C 5.115317 5.056896 3.898078 2.589621 1.478262 17 C 5.832452 5.738393 4.983891 3.819809 2.449376 18 C 6.394708 5.870138 5.300775 4.368356 2.816526 19 C 5.872707 4.960472 4.503156 3.885030 2.437972 20 C 4.941527 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617058 2.687349 23 C 8.502967 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655027 7.301657 6.185093 5.972346 26 C 11.292110 10.882311 8.499734 7.339219 7.180914 27 C 12.584743 12.072597 9.697705 8.585132 8.354450 28 C 12.902695 12.175453 9.859669 8.844165 8.507140 29 C 11.977336 11.100032 8.855477 7.920879 7.522301 30 C 10.613428 9.796981 7.528763 6.552887 6.197229 31 C 14.299126 13.510750 11.216151 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195346 5.483969 4.174865 2.766702 2.218418 35 H 7.450246 6.917073 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003623 8.618953 7.404099 7.349537 39 H 13.432454 13.013854 10.621754 9.482099 9.286612 40 H 12.407600 11.373431 9.224106 8.393346 7.923958 41 H 9.942219 8.981105 6.797812 5.919263 5.502424 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647669 22 C 3.118376 4.179778 4.712357 4.634717 3.879837 23 C 4.785095 5.671176 6.420942 6.698378 6.157610 24 C 4.861552 5.630314 6.081336 6.237289 5.773995 25 C 6.106583 6.701543 6.967097 7.141651 6.827677 26 C 7.154027 7.720930 8.096432 8.395841 8.117447 27 C 8.358954 8.824573 9.067579 9.361509 9.173715 28 C 8.657191 9.037991 9.059141 9.245279 9.129730 29 C 7.821881 8.191429 8.071183 8.128369 8.010741 30 C 6.520602 6.991252 6.967501 7.001153 6.781839 31 C 10.016597 10.325680 10.263508 10.451448 10.405241 32 H 5.662572 6.310547 6.998011 6.627916 5.797522 33 H 5.513410 6.102361 5.985127 4.898261 3.913942 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397462 4.404465 3.726553 2.718500 37 H 5.621056 6.457005 7.293888 7.672467 7.171128 38 H 7.189008 7.816420 8.373383 8.753909 8.425455 39 H 9.205907 9.663652 9.977358 10.338687 10.160375 40 H 8.326065 8.617570 8.320703 8.282717 8.231481 41 H 5.995358 6.455497 6.288869 6.172842 5.936930 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458291 8.786858 8.609058 9.785828 34 H 2.952024 3.072494 4.321417 4.695975 6.030487 35 H 4.931571 5.375933 6.850081 6.427590 7.134229 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351564 43 H 3.058295 4.074053 6.035941 6.088350 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643398 12.776005 11.401621 33 H 11.073972 12.194318 12.174842 11.023094 9.775343 34 H 6.935571 8.212499 8.681231 7.985615 6.665591 35 H 8.198862 9.057264 8.981799 8.026083 7.048382 36 H 6.270951 7.330046 7.305118 6.205928 4.916740 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632107 9.740519 9.747871 8.641034 7.374940 43 H 8.488637 9.694626 9.918450 8.981524 7.667508 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071462 5.609849 6.085944 0.000000 35 H 10.100499 8.019545 6.977644 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186521 37 H 6.628318 9.737199 9.759495 5.031798 7.667882 38 H 4.579089 11.772761 11.295615 6.810937 8.526400 39 H 2.673642 14.052289 13.176603 8.979848 9.941922 40 H 2.673776 13.254802 11.196079 8.609025 8.220173 41 H 4.593491 10.782644 8.885073 6.286976 6.419683 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273967 4.796801 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514522 6.336644 4.950947 4.298020 0.000000 41 H 4.098029 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882449 10.717455 8.887536 43 H 3.194804 6.906399 8.552362 10.579222 9.395722 41 42 43 41 H 0.000000 42 H 6.536430 0.000000 43 H 7.011084 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406159860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3046 3003. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1934 34. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000996 0.000000119 -0.000000532 2 9 0.000000599 0.000001906 -0.000000490 3 9 0.000001255 -0.000000112 0.000000694 4 8 -0.000000435 -0.000000000 -0.000000192 5 1 -0.000000390 0.000000089 -0.000000226 6 7 0.000000895 -0.000000129 0.000000497 7 7 0.000000078 -0.000000089 0.000000083 8 7 0.000000422 -0.000000399 0.000000376 9 7 -0.000000230 -0.000000234 -0.000000037 10 7 -0.000000661 -0.000000576 -0.000000002 11 6 0.000000394 0.000000087 0.000000123 12 6 0.000000871 -0.000000396 0.000000575 13 6 0.000000243 -0.000000650 0.000000379 14 6 0.000000076 -0.000000166 0.000000116 15 6 0.000000447 0.000000336 0.000000099 16 6 0.000000394 0.000000895 -0.000000180 17 6 0.000000743 0.000001309 -0.000000165 18 6 0.000001277 0.000001279 0.000000084 19 6 0.000001629 0.000000753 0.000000414 20 6 0.000001141 0.000000298 0.000000426 21 6 0.000000097 -0.000000225 0.000000147 22 6 -0.000000343 -0.000000156 -0.000000117 23 6 -0.000001182 0.000000030 -0.000000591 24 6 -0.000000727 -0.000000147 -0.000000295 25 6 -0.000000727 -0.000000229 -0.000000254 26 6 -0.000001217 -0.000000137 -0.000000492 27 6 -0.000001163 -0.000000167 -0.000000455 28 6 -0.000000692 -0.000000407 -0.000000117 29 6 -0.000000244 -0.000000567 0.000000154 30 6 -0.000000233 -0.000000400 0.000000076 31 6 -0.000000637 -0.000000586 -0.000000287 32 1 0.000000220 0.000000332 -0.000000032 33 1 0.000001241 -0.000000639 0.000000854 34 1 -0.000000090 0.000000965 -0.000000432 35 1 0.000001484 0.000001590 0.000000106 36 1 0.000000360 -0.000000552 0.000000392 37 1 -0.000001563 0.000000155 -0.000000814 38 1 -0.000001564 0.000000011 -0.000000764 39 1 -0.000001523 -0.000000150 -0.000000686 40 1 0.000000156 -0.000000685 0.000000337 41 1 0.000000117 -0.000000509 0.000000253 42 1 0.000000600 -0.000000845 0.000000630 43 1 -0.000000120 -0.000001003 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000031 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 98 DE= 1.23D-11 DEPred=-3.47D-12 R=-3.54D+00 Trust test=-3.54D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00183 0.00291 0.00342 0.00968 Eigenvalues --- 0.01202 0.01532 0.01547 0.01582 0.01826 Eigenvalues --- 0.01858 0.01949 0.01987 0.02047 0.02116 Eigenvalues --- 0.02133 0.02157 0.02172 0.02186 0.02217 Eigenvalues --- 0.02233 0.02236 0.02248 0.02256 0.02412 Eigenvalues --- 0.02455 0.02531 0.02594 0.02633 0.02732 Eigenvalues --- 0.02842 0.03730 0.04349 0.05321 0.05603 Eigenvalues --- 0.05755 0.05865 0.06603 0.06732 0.07551 Eigenvalues --- 0.08011 0.08490 0.09156 0.10034 0.12522 Eigenvalues --- 0.13077 0.14354 0.15840 0.15924 0.15935 Eigenvalues --- 0.15995 0.16003 0.16009 0.16023 0.16104 Eigenvalues --- 0.16709 0.17669 0.19708 0.20841 0.21319 Eigenvalues --- 0.22039 0.22489 0.22873 0.22958 0.23999 Eigenvalues --- 0.24243 0.24310 0.24422 0.24635 0.24994 Eigenvalues --- 0.25180 0.25849 0.26150 0.27204 0.28336 Eigenvalues --- 0.29347 0.29920 0.30704 0.31971 0.32395 Eigenvalues --- 0.33312 0.34249 0.34438 0.35020 0.35087 Eigenvalues --- 0.35277 0.35360 0.35406 0.35474 0.35481 Eigenvalues --- 0.35563 0.35613 0.35655 0.35846 0.35934 Eigenvalues --- 0.36004 0.36278 0.36889 0.40653 0.42252 Eigenvalues --- 0.42764 0.43651 0.44388 0.46058 0.46458 Eigenvalues --- 0.46934 0.47880 0.48349 0.49361 0.50130 Eigenvalues --- 0.51269 0.51602 0.52219 0.53050 0.53587 Eigenvalues --- 0.54330 0.56432 0.57229 0.59328 0.61089 Eigenvalues --- 0.65055 0.67637 1.35260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.31014553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66898 0.33102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96356 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 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-3.14154 D90 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-6.344124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734413 5.275628 7.319846 2 9 0 -1.123708 7.877769 3.771920 3 9 0 3.834761 9.718647 3.963125 4 8 0 3.139278 5.677174 4.877660 5 1 0 3.376053 5.429665 3.957824 6 7 0 5.317181 7.407692 0.969227 7 7 0 4.494015 6.002639 2.518436 8 7 0 4.996592 7.113329 3.109813 9 7 0 2.017297 7.547417 8.471934 10 7 0 -0.449341 9.374762 15.437118 11 6 0 4.706603 6.229366 1.236539 12 6 0 5.477588 7.936973 2.169247 13 6 0 4.934302 7.259651 4.554746 14 6 0 3.530820 6.986907 5.059494 15 6 0 2.381036 8.044355 4.920949 16 6 0 1.044948 7.519992 4.567156 17 6 0 0.091350 8.347376 4.105498 18 6 0 0.283920 9.777839 4.192967 19 6 0 1.559349 10.217590 4.182308 20 6 0 2.589791 9.395660 4.384935 21 6 0 3.040276 7.614711 6.291615 22 6 0 2.291230 6.927547 7.363596 23 6 0 1.091170 5.481716 8.896180 24 6 0 1.333742 6.743511 9.357611 25 6 0 0.942741 7.293563 10.668699 26 6 0 0.246016 6.522719 11.606151 27 6 0 -0.114142 7.052537 12.832166 28 6 0 0.220539 8.374466 13.142560 29 6 0 0.916254 9.154820 12.215226 30 6 0 1.271281 8.614229 10.991325 31 6 0 -0.150196 8.927964 14.412050 32 1 0 4.411163 5.520657 0.476195 33 1 0 5.924888 8.892578 2.399256 34 1 0 0.837907 6.466517 4.696098 35 1 0 -0.579238 10.398151 4.428284 36 1 0 3.647477 8.419852 6.691303 37 1 0 0.581950 4.666755 9.388042 38 1 0 -0.021259 5.496606 11.382659 39 1 0 -0.653672 6.447278 13.551197 40 1 0 1.175473 10.179287 12.456067 41 1 0 1.810128 9.212319 10.267605 42 1 0 5.279390 8.256013 4.811004 43 1 0 5.595631 6.521770 5.015367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246692 0.000000 3 F 5.951425 5.292619 0.000000 4 O 2.845902 4.923243 4.201616 0.000000 5 H 3.744583 5.125976 4.313445 0.981540 0.000000 6 N 7.596860 7.039966 4.062205 4.797270 4.075817 7 N 5.585471 6.053606 4.041096 2.739923 1.910491 8 N 5.634122 6.203292 2.977528 2.938952 2.485959 9 N 2.562880 5.662613 5.324169 4.204219 5.168005 10 N 9.352100 11.780179 12.252523 11.749575 12.726807 11 C 6.837409 6.567946 4.513254 4.002398 3.132935 12 C 6.900926 6.793318 3.015168 4.232007 3.728545 13 C 4.671340 6.139575 2.757837 2.414668 2.476551 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720037 3.692052 2.415368 2.486031 2.958762 16 C 3.617988 2.337407 3.603054 2.806886 3.189797 17 C 4.739971 1.344683 3.989208 4.125055 4.395921 18 C 5.670204 2.401867 3.558765 5.043543 5.340712 19 C 5.856431 3.583571 2.339762 4.857475 5.125917 20 C 5.130306 4.058307 1.353587 3.791022 4.065679 21 C 2.869468 4.874098 3.237225 2.400650 3.214616 22 C 1.743788 5.046272 4.662181 2.909037 3.875535 23 C 1.714952 6.074932 7.057897 4.514582 5.441577 24 C 2.543168 6.206896 6.648836 4.946412 5.920720 25 C 3.989188 7.223370 7.694773 6.401064 7.377734 26 C 4.705632 8.067682 9.028228 7.372822 8.335995 27 C 6.079493 9.153595 10.067864 8.703478 9.673113 28 C 6.767467 9.479589 9.956478 9.170768 10.148325 29 C 6.299385 8.779620 8.771132 8.418772 9.386803 30 C 4.984025 7.641869 7.562194 7.035098 8.002603 31 C 8.196991 10.736062 11.210937 10.596833 11.574255 32 H 7.352591 6.859488 5.487626 4.584221 3.633384 33 H 7.406390 7.252362 2.738012 4.923509 4.573561 34 H 3.017615 2.587213 4.482715 2.439740 2.839418 35 H 6.320946 2.660750 4.490154 6.026352 6.368007 36 H 3.733768 5.619685 3.027359 3.327139 4.060394 37 H 2.444654 6.690345 8.095192 5.282463 6.154373 38 H 4.431440 8.050384 9.367178 7.234405 8.165438 39 H 6.775356 9.894519 11.080570 9.497883 10.455000 40 H 7.123134 9.273491 8.911457 9.030936 9.981061 41 H 4.918592 7.251369 6.640932 6.581443 7.521564 42 H 5.267242 6.497879 2.223770 3.351855 3.512670 43 H 4.666101 6.966665 3.798408 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197522 6.630582 6.149551 0.000000 10 N 15.698472 14.237287 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200641 14.602470 13 C 3.608941 2.433206 1.453658 4.892453 12.324096 14 C 4.483128 2.890243 2.442484 3.774873 11.368316 15 C 4.964111 3.795439 3.314839 3.603991 10.971364 16 C 5.586563 4.289018 4.231396 4.024116 11.127855 17 C 6.166727 5.234503 5.155159 4.838902 11.390939 18 C 6.429916 5.897550 5.521061 5.127274 11.275242 19 C 5.686890 5.398754 4.754084 5.073503 11.463680 20 C 4.801847 4.315377 3.553542 4.521870 11.462439 21 C 5.792665 4.353047 3.768610 2.409316 9.945624 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169137 2.303219 7.766135 24 C 9.309882 7.570372 7.251773 1.377656 6.860268 25 C 10.640888 8.983586 8.579216 2.458635 5.385824 26 C 11.817109 10.045026 9.752157 3.743095 4.826384 27 C 13.052001 11.345062 10.983963 4.878479 3.505833 28 C 13.232552 11.694450 11.182896 5.072188 2.591202 29 C 12.202176 10.805755 10.184566 4.219985 3.506254 30 C 10.875086 9.433783 8.845839 2.835835 4.827424 31 C 14.591537 13.099019 12.550812 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345485 14.520646 34 H 5.902480 4.280714 4.497702 4.100762 11.201983 35 H 7.461614 6.978964 6.604415 5.587466 11.057062 36 H 6.046035 4.896159 4.044031 2.566959 9.704898 37 H 10.040498 8.017501 8.055492 3.346295 7.734353 38 H 11.857098 9.960834 9.809822 4.102908 5.626899 39 H 13.959923 12.182701 11.890820 5.843226 3.488354 40 H 12.521301 11.278901 10.552417 4.848579 3.489119 41 H 10.100293 8.806527 8.111306 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123706 43 H 4.151342 2.778079 2.083249 5.079792 12.381201 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611933 1.516220 0.000000 15 C 4.719886 4.143915 2.696115 1.568246 0.000000 16 C 5.115315 5.056890 3.898078 2.589621 1.478262 17 C 5.832449 5.738385 4.983890 3.819809 2.449376 18 C 6.394705 5.870129 5.300775 4.368356 2.816526 19 C 5.872707 4.960466 4.503156 3.885031 2.437972 20 C 4.941529 3.921277 3.176177 2.672575 1.468644 21 C 5.499966 4.799819 2.594247 1.467274 1.580480 22 C 6.622863 6.176818 3.871145 2.617057 2.687350 23 C 8.502966 8.397653 6.064550 4.789326 4.902380 24 C 8.808652 8.382624 6.024778 4.833239 4.740568 25 C 10.211014 9.655024 7.301652 6.185092 5.972353 26 C 11.292110 10.882308 8.499730 7.339218 7.180920 27 C 12.584743 12.072593 9.697699 8.585131 8.354458 28 C 12.902696 12.175449 9.859661 8.844163 8.507150 29 C 11.977336 11.100027 8.855469 7.920877 7.522313 30 C 10.613428 9.796977 7.528755 6.552885 6.197240 31 C 14.299127 13.510745 11.216142 10.236595 9.862500 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054629 4.431401 34 H 5.195343 5.483963 4.174864 2.766702 2.218417 35 H 7.450243 6.917065 6.345494 5.378437 3.813960 36 H 5.972807 4.902190 2.750793 2.174797 2.208852 37 H 9.268307 9.315181 7.001916 5.728461 5.882161 38 H 11.217548 11.003621 8.618951 7.404098 7.349540 39 H 13.432455 13.013851 10.621748 9.482098 9.286619 40 H 12.407601 11.373426 9.224096 8.393344 7.923971 41 H 9.942219 8.981100 6.797803 5.919261 5.502436 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084232 3.662963 2.647668 22 C 3.118379 4.179783 4.712361 4.634719 3.879838 23 C 4.785097 5.671180 6.420946 6.698379 6.157609 24 C 4.861562 5.630330 6.081351 6.237298 5.773998 25 C 6.106599 6.701566 6.967121 7.141667 6.827684 26 C 7.154041 7.720952 8.096453 8.395854 8.117453 27 C 8.358971 8.824600 9.067607 9.361527 9.173723 28 C 8.657213 9.038026 9.059177 9.245303 9.129742 29 C 7.821905 8.191466 8.071223 8.128396 8.010754 30 C 6.520624 6.991285 6.967535 7.001176 6.781850 31 C 10.016621 10.325717 10.263548 10.451474 10.405254 32 H 5.662571 6.310544 6.998009 6.627918 5.797525 33 H 5.513402 6.102350 5.985116 4.898251 3.913935 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477774 4.397463 4.404467 3.726553 2.718499 37 H 5.621057 6.457007 7.293889 7.672467 7.171126 38 H 7.189018 7.816434 8.373397 8.753918 8.425458 39 H 9.205923 9.663677 9.977384 10.338704 10.160382 40 H 8.326092 8.617611 8.320748 8.282748 8.231496 41 H 5.995381 6.455531 6.288907 6.172868 5.936943 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010429 6.458289 8.786856 8.609055 9.785823 34 H 2.952026 3.072498 4.321420 4.695986 6.030503 35 H 4.931574 5.375940 6.850087 6.427608 7.134259 36 H 1.084756 2.125643 4.475358 3.908028 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207047 7.351559 43 H 3.058295 4.074052 6.035941 6.088345 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643400 12.776008 11.401623 33 H 11.073967 12.194313 12.174836 11.023087 9.775336 34 H 6.935585 8.212517 8.681252 7.985637 6.665611 35 H 8.198890 9.057300 8.981845 8.026134 7.048426 36 H 6.270948 7.330043 7.305113 6.205923 4.916735 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632102 9.740512 9.747862 8.641024 7.374932 43 H 8.488629 9.694615 9.918435 8.981508 7.667494 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461617 4.166459 0.000000 34 H 10.071485 5.609847 6.085937 0.000000 35 H 10.100550 8.019542 6.977633 4.187812 0.000000 36 H 8.619190 6.900444 4.881777 3.961066 5.186525 37 H 6.628318 9.737199 9.759493 5.031799 7.667885 38 H 4.579089 11.772762 11.295611 6.810947 8.526419 39 H 2.673641 14.052291 13.176598 8.979864 9.941955 40 H 2.673776 13.254805 11.196071 8.609049 8.220231 41 H 4.593491 10.782646 8.885066 6.286997 6.419730 42 H 11.050430 5.198708 2.576512 4.789809 6.249700 43 H 11.273950 4.796799 3.545869 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634291 2.242991 0.000000 39 H 8.333611 4.693494 2.450771 0.000000 40 H 6.514516 6.336644 4.950947 4.298020 0.000000 41 H 4.098022 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882447 10.717449 8.887525 43 H 3.194806 6.906400 8.552358 10.579212 9.395703 41 42 43 41 H 0.000000 42 H 6.536420 0.000000 43 H 7.011069 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202520 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402133269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000012 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1921. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2017 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1921. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000952 0.000000079 -0.000000479 2 9 0.000000609 0.000001929 -0.000000454 3 9 0.000001196 -0.000000142 0.000000689 4 8 -0.000000444 -0.000000023 -0.000000206 5 1 -0.000000391 0.000000094 -0.000000209 6 7 0.000000880 -0.000000114 0.000000480 7 7 0.000000037 -0.000000057 0.000000059 8 7 0.000000412 -0.000000383 0.000000324 9 7 -0.000000324 -0.000000236 -0.000000058 10 7 -0.000000671 -0.000000626 -0.000000195 11 6 0.000000332 0.000000067 0.000000134 12 6 0.000000971 -0.000000438 0.000000654 13 6 0.000000294 -0.000000645 0.000000408 14 6 0.000000021 -0.000000231 0.000000033 15 6 0.000000562 0.000000420 0.000000107 16 6 0.000000385 0.000000881 -0.000000199 17 6 0.000000691 0.000001261 -0.000000189 18 6 0.000001308 0.000001341 0.000000125 19 6 0.000001644 0.000000666 0.000000452 20 6 0.000001160 0.000000390 0.000000315 21 6 0.000000090 -0.000000206 0.000000161 22 6 -0.000000319 -0.000000127 -0.000000079 23 6 -0.000001130 0.000000037 -0.000000542 24 6 -0.000000740 -0.000000151 -0.000000311 25 6 -0.000000712 -0.000000244 -0.000000242 26 6 -0.000001154 -0.000000145 -0.000000514 27 6 -0.000001175 -0.000000296 -0.000000503 28 6 -0.000000694 -0.000000440 -0.000000221 29 6 -0.000000208 -0.000000488 0.000000034 30 6 -0.000000245 -0.000000432 0.000000046 31 6 -0.000000700 -0.000000435 0.000000106 32 1 0.000000191 0.000000353 -0.000000045 33 1 0.000001251 -0.000000645 0.000000847 34 1 -0.000000098 0.000000941 -0.000000431 35 1 0.000001477 0.000001598 0.000000143 36 1 0.000000381 -0.000000558 0.000000406 37 1 -0.000001564 0.000000152 -0.000000815 38 1 -0.000001545 0.000000004 -0.000000745 39 1 -0.000001530 -0.000000158 -0.000000663 40 1 0.000000123 -0.000000651 0.000000337 41 1 0.000000100 -0.000000500 0.000000264 42 1 0.000000601 -0.000000843 0.000000624 43 1 -0.000000118 -0.000000998 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000054 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 99 DE= -1.00D-11 DEPred=-6.34D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00051 0.00168 0.00198 0.00359 0.00962 Eigenvalues --- 0.01213 0.01506 0.01548 0.01582 0.01825 Eigenvalues --- 0.01858 0.01944 0.01995 0.02049 0.02116 Eigenvalues --- 0.02133 0.02166 0.02175 0.02185 0.02218 Eigenvalues --- 0.02233 0.02237 0.02250 0.02256 0.02410 Eigenvalues --- 0.02460 0.02532 0.02591 0.02633 0.02711 Eigenvalues --- 0.02874 0.03736 0.04606 0.05317 0.05603 Eigenvalues --- 0.05768 0.05884 0.06635 0.06744 0.07549 Eigenvalues --- 0.07946 0.08563 0.09150 0.10119 0.12592 Eigenvalues --- 0.13011 0.14508 0.15830 0.15921 0.15931 Eigenvalues --- 0.15996 0.16003 0.16013 0.16025 0.16106 Eigenvalues --- 0.16724 0.17703 0.19732 0.20819 0.21360 Eigenvalues --- 0.22039 0.22538 0.22892 0.22965 0.23990 Eigenvalues --- 0.24279 0.24317 0.24425 0.24605 0.24993 Eigenvalues --- 0.25188 0.25879 0.26145 0.27227 0.28389 Eigenvalues --- 0.29373 0.29927 0.30685 0.32032 0.32355 Eigenvalues --- 0.33296 0.34252 0.34449 0.35025 0.35077 Eigenvalues --- 0.35283 0.35358 0.35402 0.35473 0.35487 Eigenvalues --- 0.35545 0.35620 0.35647 0.35845 0.35935 Eigenvalues --- 0.36002 0.36279 0.36888 0.40702 0.42263 Eigenvalues --- 0.42766 0.43848 0.44147 0.46059 0.46466 Eigenvalues --- 0.46937 0.48008 0.48366 0.49382 0.50118 Eigenvalues --- 0.51301 0.51561 0.52244 0.52991 0.53609 Eigenvalues --- 0.54311 0.56427 0.57216 0.59333 0.61068 Eigenvalues --- 0.65060 0.67729 1.35238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.48166645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47644 0.52356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96356 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 -0.00000 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D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.342881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734462 5.275612 7.319861 2 9 0 -1.123717 7.877782 3.771982 3 9 0 3.834761 9.718641 3.963108 4 8 0 3.139282 5.677170 4.877654 5 1 0 3.376048 5.429665 3.957815 6 7 0 5.317170 7.407692 0.969211 7 7 0 4.493994 6.002644 2.518419 8 7 0 4.996586 7.113327 3.109797 9 7 0 2.017310 7.547413 8.471933 10 7 0 -0.449398 9.374781 15.437087 11 6 0 4.706580 6.229372 1.236522 12 6 0 5.477587 7.936968 2.169231 13 6 0 4.934306 7.259646 4.554731 14 6 0 3.530828 6.986902 5.059490 15 6 0 2.381046 8.044353 4.920959 16 6 0 1.044951 7.519995 4.567182 17 6 0 0.091348 8.347384 4.105544 18 6 0 0.283924 9.777847 4.193017 19 6 0 1.559355 10.217591 4.182338 20 6 0 2.589798 9.395658 4.384944 21 6 0 3.040297 7.614704 6.291618 22 6 0 2.291256 6.927539 7.363601 23 6 0 1.091210 5.481702 8.896191 24 6 0 1.333762 6.743504 9.357613 25 6 0 0.942746 7.293562 10.668694 26 6 0 0.246009 6.522721 11.606141 27 6 0 -0.114165 7.052544 12.832149 28 6 0 0.220512 8.374475 13.142541 29 6 0 0.916239 9.154825 12.215213 30 6 0 1.271281 8.614229 10.991319 31 6 0 -0.150240 8.927978 14.412025 32 1 0 4.411129 5.520668 0.476177 33 1 0 5.924899 8.892568 2.399240 34 1 0 0.837910 6.466520 4.696122 35 1 0 -0.579227 10.398160 4.428354 36 1 0 3.647505 8.419841 6.691303 37 1 0 0.582000 4.666737 9.388058 38 1 0 -0.021265 5.496608 11.382649 39 1 0 -0.653704 6.447288 13.551175 40 1 0 1.175454 10.179293 12.456053 41 1 0 1.810136 9.212316 10.267602 42 1 0 5.279397 8.256008 4.810989 43 1 0 5.595639 6.521764 5.015346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246705 0.000000 3 F 5.951433 5.292617 0.000000 4 O 2.845900 4.923247 4.201615 0.000000 5 H 3.744582 5.125983 4.313439 0.981540 0.000000 6 N 7.596863 7.039996 4.062197 4.797273 4.075819 7 N 5.585467 6.053614 4.041083 2.739921 1.910489 8 N 5.634119 6.203304 2.977522 2.938953 2.485960 9 N 2.562880 5.662573 5.324177 4.204221 5.168006 10 N 9.352100 11.780084 12.252528 11.749577 12.726808 11 C 6.837409 6.567966 4.513240 4.002398 3.132935 12 C 6.900927 6.793345 3.015167 4.232010 3.728548 13 C 4.671332 6.139579 2.757838 2.414668 2.476552 14 C 3.356296 4.910817 2.959193 1.379046 1.913800 15 C 3.720045 3.692053 2.415368 2.486031 2.958762 16 C 3.618000 2.337408 3.603052 2.806888 3.189800 17 C 4.739983 1.344683 3.989207 4.125057 4.395926 18 C 5.670215 2.401868 3.558764 5.043545 5.340715 19 C 5.856439 3.583570 2.339762 4.857474 5.125917 20 C 5.130314 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874093 3.237233 2.400651 3.214616 22 C 1.743788 5.046258 4.662189 2.909038 3.875536 23 C 1.714952 6.074917 7.057905 4.514581 5.441576 24 C 2.543167 6.206856 6.648843 4.946413 5.920720 25 C 3.989188 7.223310 7.694780 6.401065 7.377735 26 C 4.705632 8.067613 9.028233 7.372823 8.335995 27 C 6.079492 9.153515 10.067868 8.703480 9.673114 28 C 6.767466 9.479506 9.956484 9.170771 10.148325 29 C 6.299385 8.779544 8.771139 8.418775 9.386804 30 C 4.984025 7.641805 7.562202 7.035100 8.002604 31 C 8.196991 10.735971 11.210943 10.596836 11.574256 32 H 7.352592 6.859507 5.487610 4.584221 3.633384 33 H 7.406392 7.252392 2.738020 4.923513 4.573564 34 H 3.017627 2.587214 4.482713 2.439741 2.839421 35 H 6.320955 2.660752 4.490154 6.026352 6.368010 36 H 3.733764 5.619681 3.027374 3.327139 4.060394 37 H 2.444654 6.690335 8.095200 5.282462 6.154372 38 H 4.431440 8.050319 9.367181 7.234405 8.165438 39 H 6.775355 9.894435 11.080573 9.497884 10.455000 40 H 7.123134 9.273414 8.911466 9.030939 9.981063 41 H 4.918592 7.251314 6.640942 6.581446 7.521565 42 H 5.267235 6.497881 2.223774 3.351856 3.512671 43 H 4.666088 6.966669 3.798410 2.601151 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197527 6.630581 6.149554 0.000000 10 N 15.698477 14.237289 13.665101 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200647 14.602481 13 C 3.608941 2.433207 1.453658 4.892459 12.324112 14 C 4.483131 2.890241 2.442485 3.774875 11.368319 15 C 4.964119 3.795435 3.314840 3.603980 10.971344 16 C 5.586579 4.289019 4.231402 4.024092 11.127809 17 C 6.166751 5.234507 5.155169 4.838867 11.390865 18 C 6.429940 5.897553 5.521070 5.127240 11.275165 19 C 5.686906 5.398751 4.754088 5.073481 11.463629 20 C 4.801854 4.315371 3.553542 4.521862 11.462418 21 C 5.792669 4.353045 3.768610 2.409317 9.945625 22 C 7.090482 5.402154 5.044618 1.299112 8.870251 23 C 9.187230 7.247502 7.169136 2.303219 7.766135 24 C 9.309886 7.570371 7.251776 1.377656 6.860268 25 C 10.640893 8.983586 8.579221 2.458635 5.385824 26 C 11.817112 10.045026 9.752162 3.743095 4.826384 27 C 13.052005 11.345063 10.983970 4.878480 3.505833 28 C 13.232557 11.694452 11.182903 5.072188 2.591202 29 C 12.202182 10.805757 10.184573 4.219985 3.506254 30 C 10.875091 9.433784 8.845846 2.835835 4.827424 31 C 14.591542 13.099020 12.550821 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195917 33 H 2.149227 3.226972 2.128932 7.345495 14.520662 34 H 5.902494 4.280715 4.497707 4.100739 11.201940 35 H 7.461640 6.978968 6.604423 5.587423 11.056960 36 H 6.046038 4.896156 4.044031 2.566965 9.704909 37 H 10.040500 8.017498 8.055490 3.346295 7.734352 38 H 11.857100 9.960834 9.809826 4.102908 5.626899 39 H 13.959927 12.182702 11.890827 5.843226 3.488354 40 H 12.521307 11.278903 10.552425 4.848579 3.489119 41 H 10.100299 8.806528 8.111312 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954375 12.123725 43 H 4.151340 2.778084 2.083250 5.079802 12.381230 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719888 4.143924 2.696113 1.568245 0.000000 16 C 5.115323 5.056906 3.898079 2.589621 1.478262 17 C 5.832463 5.738407 4.983893 3.819809 2.449376 18 C 6.394718 5.870152 5.300776 4.368356 2.816526 19 C 5.872712 4.960482 4.503156 3.885029 2.437971 20 C 4.941528 3.921286 3.176176 2.672575 1.468644 21 C 5.499967 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176822 3.871145 2.617057 2.687348 23 C 8.502966 8.397656 6.064549 4.789325 4.902380 24 C 8.808652 8.382629 6.024782 4.833239 4.740560 25 C 10.211015 9.655031 7.301661 6.185094 5.972341 26 C 11.292110 10.882315 8.499740 7.339220 7.180906 27 C 12.584743 12.072602 9.697711 8.585133 8.354442 28 C 12.902696 12.175458 9.859675 8.844166 8.507133 29 C 11.977337 11.100037 8.855481 7.920880 7.522297 30 C 10.613429 9.796985 7.528766 6.552888 6.197226 31 C 14.299127 13.510756 11.216157 10.236598 9.862481 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054635 4.431413 34 H 5.195352 5.483976 4.174866 2.766701 2.218418 35 H 7.450258 6.917087 6.345494 5.378435 3.813959 36 H 5.972808 4.902194 2.750791 2.174797 2.208852 37 H 9.268307 9.315183 7.001914 5.728460 5.882162 38 H 11.217547 11.003627 8.618959 7.404099 7.349527 39 H 13.432454 13.013859 10.621761 9.482100 9.286601 40 H 12.407602 11.373437 9.224109 8.393348 7.923955 41 H 9.942221 8.981109 6.797813 5.919264 5.502424 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892997 3.180740 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743266 4.084227 3.662960 2.647670 22 C 3.118371 4.179771 4.712350 4.634713 3.879838 23 C 4.785091 5.671169 6.420936 6.698374 6.157611 24 C 4.861541 5.630298 6.081320 6.237279 5.773993 25 C 6.106568 6.701519 6.967074 7.141637 6.827672 26 C 7.154007 7.720898 8.096400 8.395821 8.117439 27 C 8.358932 8.824539 9.067544 9.361487 9.173706 28 C 8.657172 9.037961 9.059110 9.245260 9.129723 29 C 7.821867 8.191406 8.071159 8.128355 8.010737 30 C 6.520591 6.991233 6.967481 7.001142 6.781837 31 C 10.016577 10.325647 10.263474 10.451426 10.405234 32 H 5.662577 6.310557 6.998020 6.627920 5.797521 33 H 5.513421 6.102377 5.985144 4.898275 3.913951 34 H 1.081343 2.108029 3.394835 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160246 3.324095 36 H 3.477772 4.397460 4.404463 3.726551 2.718503 37 H 5.621054 6.457000 7.293884 7.672465 7.171129 38 H 7.188985 7.816384 8.373349 8.753887 8.425445 39 H 9.205882 9.663613 9.977320 10.338662 10.160364 40 H 8.326054 8.617550 8.320682 8.282705 8.231479 41 H 5.995353 6.455486 6.288858 6.172837 5.936932 42 H 4.304845 5.236588 5.258577 4.252261 2.951993 43 H 4.680393 5.870081 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478682 10.911473 33 H 5.010435 6.458295 8.786861 8.609063 9.785834 34 H 2.952023 3.072490 4.321412 4.695965 6.030473 35 H 4.931565 5.375924 6.850072 6.427568 7.134198 36 H 1.084756 2.125644 4.475358 3.908033 4.940027 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650133 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759909 4.148451 6.475072 6.207052 7.351569 43 H 3.058293 4.074052 6.035939 6.088353 7.362434 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247451 13.643396 12.776005 11.401621 33 H 11.073978 12.194325 12.174850 11.023102 9.775349 34 H 6.935551 8.212479 8.681214 7.985602 6.665580 35 H 8.198821 9.057218 8.981756 8.026049 7.048354 36 H 6.270955 7.330051 7.305122 6.205932 4.916743 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632113 9.740526 9.747878 8.641039 7.374944 43 H 8.488647 9.694637 9.918459 8.981530 7.667511 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461633 4.166459 0.000000 34 H 10.071443 5.609854 6.085953 0.000000 35 H 10.100453 8.019556 6.977661 4.187812 0.000000 36 H 8.619200 6.900443 4.881782 3.961064 5.186516 37 H 6.628317 9.737199 9.759497 5.031795 7.667876 38 H 4.579089 11.772758 11.295621 6.810914 8.526357 39 H 2.673642 14.052286 13.176611 8.979825 9.941872 40 H 2.673776 13.254803 11.196087 8.609015 8.220143 41 H 4.593491 10.782645 8.885079 6.286971 6.419665 42 H 11.050448 5.198708 2.576512 4.789808 6.249696 43 H 11.273977 4.796802 3.545862 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634297 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514525 6.336643 4.950947 4.298020 0.000000 41 H 4.098031 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882456 10.717463 8.887541 43 H 3.194801 6.906396 8.552374 10.579235 9.395726 41 42 43 41 H 0.000000 42 H 6.536431 0.000000 43 H 7.011084 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202531 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409013346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000034 -0.000021 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2460 1661. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000134 -0.000000546 2 9 0.000000576 0.000001902 -0.000000497 3 9 0.000001344 -0.000000078 0.000000690 4 8 -0.000000464 -0.000000045 -0.000000139 5 1 -0.000000384 0.000000108 -0.000000255 6 7 0.000000850 -0.000000147 0.000000516 7 7 0.000000095 -0.000000141 0.000000068 8 7 0.000000436 -0.000000379 0.000000402 9 7 -0.000000234 -0.000000250 -0.000000012 10 7 -0.000000641 -0.000000613 -0.000000078 11 6 0.000000387 0.000000118 0.000000087 12 6 0.000000886 -0.000000387 0.000000573 13 6 0.000000245 -0.000000697 0.000000373 14 6 0.000000198 -0.000000012 0.000000078 15 6 0.000000288 0.000000131 0.000000063 16 6 0.000000417 0.000000885 -0.000000159 17 6 0.000000840 0.000001413 -0.000000164 18 6 0.000001227 0.000001184 0.000000133 19 6 0.000001487 0.000000864 0.000000369 20 6 0.000001197 0.000000282 0.000000478 21 6 0.000000061 -0.000000275 0.000000202 22 6 -0.000000352 -0.000000168 -0.000000134 23 6 -0.000001212 0.000000036 -0.000000587 24 6 -0.000000700 -0.000000113 -0.000000288 25 6 -0.000000731 -0.000000232 -0.000000251 26 6 -0.000001198 -0.000000134 -0.000000495 27 6 -0.000001157 -0.000000244 -0.000000495 28 6 -0.000000681 -0.000000422 -0.000000155 29 6 -0.000000235 -0.000000543 0.000000091 30 6 -0.000000243 -0.000000408 0.000000057 31 6 -0.000000686 -0.000000492 -0.000000108 32 1 0.000000219 0.000000332 -0.000000029 33 1 0.000001244 -0.000000630 0.000000846 34 1 -0.000000093 0.000001003 -0.000000430 35 1 0.000001527 0.000001581 0.000000072 36 1 0.000000367 -0.000000533 0.000000372 37 1 -0.000001556 0.000000148 -0.000000812 38 1 -0.000001545 0.000000013 -0.000000752 39 1 -0.000001517 -0.000000156 -0.000000664 40 1 0.000000146 -0.000000669 0.000000344 41 1 0.000000104 -0.000000507 0.000000255 42 1 0.000000605 -0.000000847 0.000000633 43 1 -0.000000127 -0.000001011 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 100 DE= 2.18D-11 DEPred=-2.34D-11 R=-9.32D-01 Trust test=-9.32D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00044 0.00179 0.00264 0.00339 0.00961 Eigenvalues --- 0.01204 0.01517 0.01544 0.01583 0.01826 Eigenvalues --- 0.01859 0.01949 0.01992 0.02048 0.02115 Eigenvalues --- 0.02132 0.02158 0.02172 0.02186 0.02218 Eigenvalues --- 0.02233 0.02236 0.02248 0.02256 0.02408 Eigenvalues --- 0.02456 0.02531 0.02594 0.02635 0.02740 Eigenvalues --- 0.02850 0.03738 0.04442 0.05323 0.05601 Eigenvalues --- 0.05757 0.05868 0.06613 0.06734 0.07553 Eigenvalues --- 0.07982 0.08503 0.09154 0.10017 0.12518 Eigenvalues --- 0.13094 0.14385 0.15838 0.15928 0.15933 Eigenvalues --- 0.15996 0.16003 0.16011 0.16025 0.16108 Eigenvalues --- 0.16725 0.17664 0.19725 0.20879 0.21344 Eigenvalues --- 0.22040 0.22548 0.22891 0.22950 0.23998 Eigenvalues --- 0.24255 0.24314 0.24423 0.24657 0.24994 Eigenvalues --- 0.25185 0.25854 0.26157 0.27279 0.28358 Eigenvalues --- 0.29368 0.29935 0.30779 0.31948 0.32403 Eigenvalues --- 0.33311 0.34257 0.34445 0.35025 0.35090 Eigenvalues --- 0.35273 0.35360 0.35405 0.35474 0.35484 Eigenvalues --- 0.35554 0.35617 0.35651 0.35847 0.35933 Eigenvalues --- 0.36005 0.36278 0.36870 0.40680 0.42254 Eigenvalues --- 0.42765 0.43677 0.44331 0.46057 0.46474 Eigenvalues --- 0.46931 0.47886 0.48349 0.49377 0.50167 Eigenvalues --- 0.51290 0.51671 0.52239 0.53062 0.53595 Eigenvalues --- 0.54385 0.56432 0.57202 0.59314 0.61067 Eigenvalues --- 0.65054 0.67618 1.36100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.39296748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94903 0.05097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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0.00000 0.00000 0.00016 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D93 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.910857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734417 5.275625 7.319848 2 9 0 -1.123707 7.877780 3.771929 3 9 0 3.834769 9.718645 3.963130 4 8 0 3.139275 5.677173 4.877658 5 1 0 3.376049 5.429664 3.957821 6 7 0 5.317175 7.407693 0.969224 7 7 0 4.494009 6.002638 2.518432 8 7 0 4.996590 7.113326 3.109810 9 7 0 2.017301 7.547414 8.471935 10 7 0 -0.449356 9.374767 15.437111 11 6 0 4.706595 6.229368 1.236535 12 6 0 5.477586 7.936971 2.169245 13 6 0 4.934304 7.259645 4.554743 14 6 0 3.530821 6.986904 5.059494 15 6 0 2.381039 8.044356 4.920952 16 6 0 1.044950 7.519997 4.567161 17 6 0 0.091354 8.347384 4.105506 18 6 0 0.283928 9.777847 4.192975 19 6 0 1.559358 10.217594 4.182315 20 6 0 2.589798 9.395661 4.384940 21 6 0 3.040281 7.614707 6.291617 22 6 0 2.291235 6.927544 7.363597 23 6 0 1.091173 5.481713 8.896181 24 6 0 1.333746 6.743508 9.357612 25 6 0 0.942742 7.293562 10.668698 26 6 0 0.246031 6.522712 11.606157 27 6 0 -0.114131 7.052532 12.832170 28 6 0 0.220532 8.374468 13.142556 29 6 0 0.916234 9.154827 12.215215 30 6 0 1.271265 8.614233 10.991317 31 6 0 -0.150208 8.927967 14.412044 32 1 0 4.411151 5.520661 0.476190 33 1 0 5.924889 8.892574 2.399254 34 1 0 0.837907 6.466522 4.696102 35 1 0 -0.579228 10.398161 4.428294 36 1 0 3.647485 8.419846 6.691305 37 1 0 0.581952 4.666753 9.388042 38 1 0 -0.021229 5.496594 11.382672 39 1 0 -0.653650 6.447269 13.551206 40 1 0 1.175439 10.179298 12.456050 41 1 0 1.810102 9.212328 10.267592 42 1 0 5.279395 8.256005 4.811004 43 1 0 5.595631 6.521760 5.015362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246695 0.000000 3 F 5.951425 5.292620 0.000000 4 O 2.845902 4.923243 4.201616 0.000000 5 H 3.744583 5.125976 4.313445 0.981540 0.000000 6 N 7.596860 7.039964 4.062204 4.797270 4.075817 7 N 5.585471 6.053605 4.041096 2.739923 1.910491 8 N 5.634122 6.203292 2.977528 2.938952 2.485959 9 N 2.562880 5.662608 5.324167 4.204219 5.168005 10 N 9.352101 11.780160 12.252518 11.749575 12.726808 11 C 6.837409 6.567945 4.513254 4.002398 3.132935 12 C 6.900926 6.793318 3.015168 4.232007 3.728545 13 C 4.671339 6.139575 2.757837 2.414668 2.476551 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720039 3.692052 2.415367 2.486031 2.958762 16 C 3.617990 2.337407 3.603054 2.806886 3.189797 17 C 4.739974 1.344683 3.989209 4.125054 4.395921 18 C 5.670207 2.401867 3.558765 5.043543 5.340712 19 C 5.856433 3.583571 2.339762 4.857475 5.125918 20 C 5.130307 4.058307 1.353587 3.791022 4.065679 21 C 2.869468 4.874098 3.237224 2.400650 3.214616 22 C 1.743788 5.046271 4.662180 2.909037 3.875535 23 C 1.714952 6.074931 7.057896 4.514582 5.441577 24 C 2.543168 6.206891 6.648834 4.946412 5.920720 25 C 3.989188 7.223361 7.694771 6.401064 7.377734 26 C 4.705632 8.067684 9.028228 7.372822 8.335995 27 C 6.079493 9.153592 10.067862 8.703478 9.673113 28 C 6.767467 9.479574 9.956474 9.170769 10.148325 29 C 6.299385 8.779595 8.771126 8.418773 9.386803 30 C 4.984025 7.641846 7.562188 7.035099 8.002603 31 C 8.196991 10.736044 11.210933 10.596834 11.574255 32 H 7.352591 6.859487 5.487626 4.584221 3.633384 33 H 7.406390 7.252361 2.738011 4.923508 4.573561 34 H 3.017616 2.587213 4.482715 2.439740 2.839419 35 H 6.320949 2.660750 4.490154 6.026352 6.368007 36 H 3.733768 5.619685 3.027357 3.327139 4.060394 37 H 2.444654 6.690343 8.095191 5.282464 6.154373 38 H 4.431440 8.050398 9.367179 7.234404 8.165438 39 H 6.775356 9.894522 11.080569 9.497883 10.455000 40 H 7.123134 9.273458 8.911449 9.030937 9.981062 41 H 4.918592 7.251336 6.640924 6.581444 7.521564 42 H 5.267241 6.497880 2.223770 3.351855 3.512670 43 H 4.666099 6.966665 3.798408 2.601149 2.690281 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197522 6.630582 6.149551 0.000000 10 N 15.698471 14.237288 13.665093 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200641 14.602471 13 C 3.608941 2.433206 1.453658 4.892454 12.324100 14 C 4.483127 2.890243 2.442484 3.774873 11.368317 15 C 4.964110 3.795438 3.314839 3.603989 10.971359 16 C 5.586561 4.289018 4.231396 4.024112 11.127845 17 C 6.166725 5.234502 5.155158 4.838897 11.390924 18 C 6.429913 5.897548 5.521060 5.127271 11.275227 19 C 5.686887 5.398753 4.754084 5.073501 11.463669 20 C 4.801846 4.315377 3.553542 4.521868 11.462433 21 C 5.792665 4.353047 3.768610 2.409316 9.945624 22 C 7.090477 5.402156 5.044618 1.299112 8.870251 23 C 9.187226 7.247505 7.169137 2.303219 7.766135 24 C 9.309882 7.570372 7.251773 1.377656 6.860268 25 C 10.640888 8.983586 8.579217 2.458635 5.385824 26 C 11.817108 10.045026 9.752156 3.743095 4.826384 27 C 13.052001 11.345062 10.983963 4.878480 3.505833 28 C 13.232552 11.694451 11.182897 5.072188 2.591202 29 C 12.202175 10.805757 10.184568 4.219985 3.506254 30 C 10.875085 9.433785 8.845842 2.835835 4.827425 31 C 14.591536 13.099020 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195920 33 H 2.149227 3.226973 2.128932 7.345485 14.520647 34 H 5.902480 4.280715 4.497702 4.100758 11.201973 35 H 7.461611 6.978963 6.604414 5.587463 11.057044 36 H 6.046034 4.896158 4.044031 2.566960 9.704901 37 H 10.040498 8.017502 8.055492 3.346295 7.734353 38 H 11.857097 9.960834 9.809820 4.102908 5.626899 39 H 13.959923 12.182701 11.890820 5.843226 3.488354 40 H 12.521300 11.278903 10.552421 4.848579 3.489119 41 H 10.100293 8.806528 8.111310 2.457489 5.644064 42 H 3.934505 3.309136 2.068757 4.954370 12.123711 43 H 4.151343 2.778079 2.083249 5.079794 12.381210 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611933 1.516220 0.000000 15 C 4.719885 4.143914 2.696115 1.568246 0.000000 16 C 5.115314 5.056889 3.898078 2.589621 1.478261 17 C 5.832447 5.738384 4.983890 3.819808 2.449376 18 C 6.394703 5.870127 5.300774 4.368356 2.816526 19 C 5.872705 4.960464 4.503156 3.885031 2.437972 20 C 4.941528 3.921276 3.176177 2.672575 1.468644 21 C 5.499965 4.799818 2.594247 1.467274 1.580481 22 C 6.622862 6.176817 3.871145 2.617057 2.687350 23 C 8.502966 8.397653 6.064550 4.789326 4.902380 24 C 8.808651 8.382624 6.024779 4.833239 4.740567 25 C 10.211014 9.655024 7.301654 6.185092 5.972351 26 C 11.292110 10.882307 8.499730 7.339218 7.180921 27 C 12.584743 12.072593 9.697700 8.585131 8.354458 28 C 12.902695 12.175449 9.859665 8.844164 8.507146 29 C 11.977336 11.100028 8.855474 7.920878 7.522305 30 C 10.613428 9.796978 7.528761 6.552886 6.197232 31 C 14.299126 13.510746 11.216146 10.236596 9.862495 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879905 4.054629 4.431400 34 H 5.195343 5.483963 4.174865 2.766702 2.218417 35 H 7.450240 6.917062 6.345494 5.378437 3.813960 36 H 5.972807 4.902189 2.750793 2.174797 2.208852 37 H 9.268307 9.315181 7.001917 5.728461 5.882160 38 H 11.217548 11.003619 8.618948 7.404098 7.349545 39 H 13.432454 13.013850 10.621748 9.482098 9.286620 40 H 12.407600 11.373428 9.224103 8.393346 7.923961 41 H 9.942218 8.981102 6.797811 5.919262 5.502425 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180745 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084232 3.662964 2.647668 22 C 3.118378 4.179782 4.712361 4.634720 3.879837 23 C 4.785097 5.671179 6.420946 6.698380 6.157609 24 C 4.861559 5.630326 6.081348 6.237297 5.773997 25 C 6.106593 6.701560 6.967115 7.141663 6.827681 26 C 7.154042 7.720954 8.096456 8.395857 8.117454 27 C 8.358970 8.824598 9.067606 9.361527 9.173722 28 C 8.657204 9.038014 9.059165 9.245295 9.129736 29 C 7.821891 8.191446 8.071202 8.128381 8.010744 30 C 6.520610 6.991266 6.967516 7.001162 6.781841 31 C 10.016612 10.325704 10.263534 10.451465 10.405248 32 H 5.662570 6.310543 6.998006 6.627915 5.797523 33 H 5.513401 6.102349 5.985114 4.898249 3.913934 34 H 1.081342 2.108029 3.394834 3.854220 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404467 3.726553 2.718498 37 H 5.621056 6.457006 7.293889 7.672468 7.171126 38 H 7.189026 7.816446 8.373409 8.753927 8.425463 39 H 9.205925 9.663680 9.977388 10.338708 10.160384 40 H 8.326073 8.617583 8.320719 8.282726 8.231483 41 H 5.995361 6.455503 6.288877 6.172846 5.936929 42 H 4.304846 5.236588 5.258579 4.252265 2.951996 43 H 4.680391 5.870078 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621363 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010428 6.458288 8.786856 8.609054 9.785823 34 H 2.952025 3.072496 4.321418 4.695982 6.030497 35 H 4.931574 5.375940 6.850088 6.427606 7.134253 36 H 1.084756 2.125643 4.475358 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207048 7.351561 43 H 3.058296 4.074053 6.035942 6.088347 7.362423 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643399 12.776006 11.401622 33 H 11.073967 12.194312 12.174837 11.023089 9.775338 34 H 6.935585 8.212514 8.681244 7.985624 6.665598 35 H 8.198894 9.057300 8.981832 8.026109 7.048403 36 H 6.270947 7.330043 7.305115 6.205926 4.916738 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632101 9.740513 9.747866 8.641030 7.374938 43 H 8.488628 9.694617 9.918442 8.981519 7.667504 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461618 4.166459 0.000000 34 H 10.071475 5.609847 6.085937 0.000000 35 H 10.100534 8.019539 6.977631 4.187812 0.000000 36 H 8.619192 6.900443 4.881776 3.961065 5.186525 37 H 6.628318 9.737199 9.759493 5.031798 7.667886 38 H 4.579089 11.772762 11.295610 6.810954 8.526434 39 H 2.673642 14.052291 13.176597 8.979865 9.941962 40 H 2.673776 13.254802 11.196074 8.609032 8.220196 41 H 4.593491 10.782644 8.885069 6.286979 6.419695 42 H 11.050434 5.198708 2.576513 4.789809 6.249701 43 H 11.273958 4.796799 3.545869 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333611 4.693494 2.450771 0.000000 40 H 6.514520 6.336644 4.950947 4.298020 0.000000 41 H 4.098028 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882443 10.717448 8.887533 43 H 3.194806 6.906401 8.552352 10.579211 9.395718 41 42 43 41 H 0.000000 42 H 6.536429 0.000000 43 H 7.011084 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202523 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404313698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2500 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1765 1227. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000952 0.000000025 -0.000000455 2 9 0.000000821 0.000001986 -0.000000391 3 9 0.000001214 -0.000000172 0.000000666 4 8 -0.000000436 -0.000000022 -0.000000219 5 1 -0.000000407 0.000000094 -0.000000205 6 7 0.000000908 -0.000000122 0.000000435 7 7 0.000000054 0.000000027 0.000000049 8 7 0.000000360 -0.000000463 0.000000303 9 7 -0.000000388 -0.000000187 -0.000000019 10 7 -0.000000722 -0.000000535 0.000000015 11 6 0.000000332 0.000000032 0.000000190 12 6 0.000000962 -0.000000422 0.000000692 13 6 0.000000285 -0.000000639 0.000000387 14 6 0.000000013 -0.000000292 0.000000068 15 6 0.000000840 0.000000399 0.000000262 16 6 0.000000225 0.000000864 -0.000000272 17 6 0.000000389 0.000001365 -0.000000309 18 6 0.000001474 0.000001436 0.000000134 19 6 0.000001414 0.000000426 0.000000499 20 6 0.000001162 0.000000636 0.000000230 21 6 0.000000146 -0.000000173 0.000000098 22 6 -0.000000335 -0.000000124 -0.000000078 23 6 -0.000001112 0.000000061 -0.000000520 24 6 -0.000000748 -0.000000218 -0.000000366 25 6 -0.000000713 -0.000000264 -0.000000278 26 6 -0.000001219 -0.000000145 -0.000000475 27 6 -0.000001179 -0.000000101 -0.000000462 28 6 -0.000000723 -0.000000364 -0.000000078 29 6 -0.000000260 -0.000000606 0.000000199 30 6 -0.000000209 -0.000000378 0.000000104 31 6 -0.000000559 -0.000000672 -0.000000414 32 1 0.000000191 0.000000346 -0.000000053 33 1 0.000001264 -0.000000626 0.000000850 34 1 -0.000000102 0.000000818 -0.000000416 35 1 0.000001524 0.000001548 0.000000148 36 1 0.000000381 -0.000000559 0.000000420 37 1 -0.000001547 0.000000168 -0.000000821 38 1 -0.000001592 0.000000015 -0.000000778 39 1 -0.000001565 -0.000000143 -0.000000718 40 1 0.000000175 -0.000000692 0.000000331 41 1 0.000000155 -0.000000518 0.000000271 42 1 0.000000604 -0.000000825 0.000000628 43 1 -0.000000129 -0.000000984 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000075 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 101 DE= -9.55D-12 DEPred=-7.91D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 Eigenvalues --- 0.00021 0.00188 0.00246 0.00368 0.00993 Eigenvalues --- 0.01233 0.01533 0.01559 0.01589 0.01825 Eigenvalues --- 0.01858 0.01945 0.01998 0.02052 0.02116 Eigenvalues --- 0.02134 0.02169 0.02182 0.02188 0.02218 Eigenvalues --- 0.02233 0.02236 0.02249 0.02262 0.02423 Eigenvalues --- 0.02463 0.02535 0.02593 0.02634 0.02740 Eigenvalues --- 0.02930 0.03742 0.04409 0.05343 0.05613 Eigenvalues --- 0.05741 0.05876 0.06624 0.06746 0.07549 Eigenvalues --- 0.08017 0.08556 0.09168 0.10203 0.12644 Eigenvalues --- 0.13055 0.14535 0.15852 0.15927 0.15937 Eigenvalues --- 0.15999 0.16004 0.16016 0.16028 0.16110 Eigenvalues --- 0.16778 0.17702 0.19804 0.20911 0.21400 Eigenvalues --- 0.22041 0.22613 0.22908 0.23010 0.23998 Eigenvalues --- 0.24296 0.24356 0.24437 0.24682 0.24995 Eigenvalues --- 0.25190 0.25879 0.26142 0.27345 0.28435 Eigenvalues --- 0.29403 0.29912 0.30874 0.32053 0.32349 Eigenvalues --- 0.33297 0.34182 0.34467 0.35025 0.35090 Eigenvalues --- 0.35297 0.35361 0.35407 0.35475 0.35490 Eigenvalues --- 0.35561 0.35619 0.35665 0.35847 0.35947 Eigenvalues --- 0.36006 0.36277 0.36869 0.40652 0.42269 Eigenvalues --- 0.42760 0.43351 0.44478 0.46070 0.46547 Eigenvalues --- 0.46934 0.48017 0.48386 0.49466 0.50245 Eigenvalues --- 0.51302 0.51801 0.52284 0.53166 0.53815 Eigenvalues --- 0.54397 0.56405 0.57253 0.59307 0.60989 Eigenvalues --- 0.65062 0.67595 1.36840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.29467268D-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: 0.13537 0.86463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 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0.00015 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D99 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.585406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734426 5.275625 7.319851 2 9 0 -1.123711 7.877759 3.771930 3 9 0 3.834755 9.718647 3.963120 4 8 0 3.139283 5.677174 4.877661 5 1 0 3.376057 5.429665 3.957825 6 7 0 5.317179 7.407695 0.969224 7 7 0 4.494014 6.002642 2.518434 8 7 0 4.996592 7.113332 3.109811 9 7 0 2.017299 7.547418 8.471934 10 7 0 -0.449348 9.374765 15.437114 11 6 0 4.706601 6.229369 1.236537 12 6 0 5.477587 7.936976 2.169244 13 6 0 4.934303 7.259655 4.554743 14 6 0 3.530822 6.986908 5.059494 15 6 0 2.381035 8.044353 4.920950 16 6 0 1.044948 7.519987 4.567160 17 6 0 0.091347 8.347369 4.105505 18 6 0 0.283914 9.777833 4.192973 19 6 0 1.559343 10.217586 4.182310 20 6 0 2.589786 9.395658 4.384934 21 6 0 3.040279 7.614712 6.291615 22 6 0 2.291236 6.927547 7.363597 23 6 0 1.091181 5.481713 8.896183 24 6 0 1.333747 6.743510 9.357612 25 6 0 0.942743 7.293564 10.668698 26 6 0 0.245996 6.522727 11.606141 27 6 0 -0.114164 7.052545 12.832155 28 6 0 0.220536 8.374468 13.142557 29 6 0 0.916272 9.154815 12.215232 30 6 0 1.271301 8.614223 10.991333 31 6 0 -0.150202 8.927966 14.412047 32 1 0 4.411160 5.520660 0.476193 33 1 0 5.924887 8.892581 2.399252 34 1 0 0.837910 6.466512 4.696103 35 1 0 -0.579244 10.398143 4.428293 36 1 0 3.647479 8.419854 6.691302 37 1 0 0.581966 4.666750 9.388048 38 1 0 -0.021295 5.496620 11.382642 39 1 0 -0.653710 6.447292 13.551178 40 1 0 1.175504 10.179276 12.456080 41 1 0 1.810163 9.212308 10.267619 42 1 0 5.279389 8.256018 4.811001 43 1 0 5.595635 6.521775 5.015364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246693 0.000000 3 F 5.951426 5.292619 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125976 4.313444 0.981540 0.000000 6 N 7.596861 7.039971 4.062203 4.797271 4.075817 7 N 5.585471 6.053606 4.041093 2.739923 1.910491 8 N 5.634122 6.203294 2.977527 2.938952 2.485959 9 N 2.562880 5.662606 5.324170 4.204219 5.168005 10 N 9.352100 11.780166 12.252524 11.749575 12.726807 11 C 6.837409 6.567949 4.513251 4.002398 3.132935 12 C 6.900927 6.793324 3.015168 4.232008 3.728546 13 C 4.671339 6.139576 2.757838 2.414668 2.476551 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720038 3.692052 2.415368 2.486031 2.958762 16 C 3.617989 2.337407 3.603054 2.806886 3.189797 17 C 4.739972 1.344683 3.989208 4.125055 4.395921 18 C 5.670205 2.401868 3.558765 5.043543 5.340712 19 C 5.856431 3.583571 2.339762 4.857475 5.125917 20 C 5.130307 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874097 3.237226 2.400650 3.214616 22 C 1.743788 5.046270 4.662182 2.909037 3.875535 23 C 1.714952 6.074928 7.057898 4.514582 5.441577 24 C 2.543167 6.206889 6.648836 4.946412 5.920720 25 C 3.989188 7.223360 7.694774 6.401064 7.377734 26 C 4.705632 8.067656 9.028227 7.372823 8.335995 27 C 6.079492 9.153570 10.067862 8.703479 9.673113 28 C 6.767467 9.479577 9.956479 9.170769 10.148325 29 C 6.299385 8.779622 8.771135 8.418772 9.386803 30 C 4.984025 7.641874 7.562198 7.035098 8.002602 31 C 8.196991 10.736049 11.210938 10.596833 11.574255 32 H 7.352592 6.859490 5.487623 4.584222 3.633384 33 H 7.406391 7.252369 2.738014 4.923510 4.573562 34 H 3.017615 2.587213 4.482715 2.439740 2.839418 35 H 6.320946 2.660750 4.490154 6.026352 6.368007 36 H 3.733767 5.619685 3.027361 3.327139 4.060394 37 H 2.444654 6.690343 8.095193 5.282463 6.154373 38 H 4.431440 8.050346 9.367174 7.234406 8.165439 39 H 6.775356 9.894485 11.080567 9.497883 10.455000 40 H 7.123134 9.273502 8.911463 9.030935 9.981061 41 H 4.918592 7.251388 6.640939 6.581442 7.521563 42 H 5.267242 6.497880 2.223771 3.351856 3.512670 43 H 4.666099 6.966666 3.798409 2.601149 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630581 6.149551 0.000000 10 N 15.698473 14.237287 13.665093 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200642 14.602472 13 C 3.608941 2.433206 1.453658 4.892454 12.324098 14 C 4.483128 2.890243 2.442484 3.774873 11.368317 15 C 4.964112 3.795438 3.314840 3.603989 10.971362 16 C 5.586565 4.289018 4.231398 4.024112 11.127849 17 C 6.166731 5.234502 5.155161 4.838896 11.390929 18 C 6.429919 5.897549 5.521063 5.127269 11.275232 19 C 5.686892 5.398752 4.754085 5.073500 11.463674 20 C 4.801848 4.315375 3.553542 4.521869 11.462437 21 C 5.792666 4.353046 3.768610 2.409316 9.945624 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169137 2.303219 7.766135 24 C 9.309883 7.570372 7.251774 1.377656 6.860268 25 C 10.640889 8.983586 8.579217 2.458635 5.385824 26 C 11.817109 10.045027 9.752159 3.743095 4.826384 27 C 13.052002 11.345063 10.983966 4.878479 3.505833 28 C 13.232553 11.694451 11.182897 5.072188 2.591202 29 C 12.202177 10.805755 10.184565 4.219985 3.506254 30 C 10.875087 9.433783 8.845839 2.835835 4.827425 31 C 14.591537 13.099019 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128933 7.345487 14.520649 34 H 5.902483 4.280714 4.497703 4.100758 11.201977 35 H 7.461618 6.978964 6.604417 5.587460 11.057049 36 H 6.046035 4.896158 4.044031 2.566960 9.704900 37 H 10.040499 8.017501 8.055492 3.346295 7.734353 38 H 11.857098 9.960836 9.809826 4.102908 5.626899 39 H 13.959924 12.182702 11.890824 5.843226 3.488354 40 H 12.521302 11.278900 10.552416 4.848579 3.489119 41 H 10.100294 8.806525 8.111304 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123709 43 H 4.151342 2.778080 2.083249 5.079793 12.381205 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719886 4.143917 2.696115 1.568246 0.000000 16 C 5.115315 5.056893 3.898078 2.589621 1.478262 17 C 5.832450 5.738389 4.983890 3.819809 2.449376 18 C 6.394706 5.870133 5.300775 4.368356 2.816526 19 C 5.872707 4.960469 4.503156 3.885030 2.437972 20 C 4.941528 3.921279 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176818 3.871145 2.617058 2.687349 23 C 8.502967 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382625 6.024778 4.833239 4.740567 25 C 10.211014 9.655025 7.301654 6.185092 5.972351 26 C 11.292110 10.882310 8.499735 7.339219 7.180914 27 C 12.584743 12.072596 9.697704 8.585132 8.354452 28 C 12.902696 12.175450 9.859663 8.844164 8.507148 29 C 11.977336 11.100027 8.855467 7.920877 7.522314 30 C 10.613429 9.796977 7.528753 6.552885 6.197242 31 C 14.299127 13.510747 11.216144 10.236596 9.862497 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054630 4.431404 34 H 5.195345 5.483966 4.174865 2.766702 2.218417 35 H 7.450244 6.917069 6.345494 5.378437 3.813960 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268308 9.315182 7.001916 5.728461 5.882161 38 H 11.217547 11.003624 8.618958 7.404100 7.349530 39 H 13.432454 13.013854 10.621755 9.482099 9.286610 40 H 12.407601 11.373426 9.224092 8.393344 7.923975 41 H 9.942219 8.981100 6.797798 5.919260 5.502444 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084231 3.662963 2.647668 22 C 3.118378 4.179781 4.712360 4.634718 3.879837 23 C 4.785096 5.671177 6.420943 6.698378 6.157609 24 C 4.861558 5.630324 6.081345 6.237295 5.773997 25 C 6.106593 6.701558 6.967114 7.141662 6.827682 26 C 7.154027 7.720931 8.096433 8.395841 8.117445 27 C 8.358958 8.824581 9.067587 9.361513 9.173716 28 C 8.657207 9.038016 9.059167 9.245297 9.129739 29 C 7.821907 8.191468 8.071225 8.128399 8.010757 30 C 6.520628 6.991289 6.967541 7.001181 6.781854 31 C 10.016615 10.325708 10.263538 10.451468 10.405251 32 H 5.662571 6.310545 6.998009 6.627916 5.797523 33 H 5.513406 6.102356 5.985122 4.898256 3.913939 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718499 37 H 5.621056 6.457005 7.293888 7.672467 7.171127 38 H 7.188997 7.816404 8.373367 8.753897 8.425447 39 H 9.205906 9.663651 9.977357 10.338686 10.160372 40 H 8.326099 8.617620 8.320759 8.282758 8.231503 41 H 5.995393 6.455548 6.288926 6.172883 5.936953 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870078 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911475 33 H 5.010430 6.458290 8.786857 8.609056 9.785825 34 H 2.952025 3.072496 4.321417 4.695982 6.030498 35 H 4.931572 5.375938 6.850084 6.427602 7.134250 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207048 7.351560 43 H 3.058295 4.074052 6.035942 6.088347 7.362421 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643399 12.776008 11.401624 33 H 11.073971 12.194316 12.174838 11.023088 9.775337 34 H 6.935571 8.212504 8.681246 7.985639 6.665614 35 H 8.198865 9.057275 8.981833 8.026136 7.048431 36 H 6.270951 7.330046 7.305114 6.205922 4.916734 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632107 9.740517 9.747865 8.641023 7.374930 43 H 8.488638 9.694624 9.918438 8.981505 7.667490 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461620 4.166459 0.000000 34 H 10.071479 5.609848 6.085941 0.000000 35 H 10.100537 8.019543 6.977639 4.187812 0.000000 36 H 8.619191 6.900443 4.881778 3.961066 5.186523 37 H 6.628318 9.737199 9.759494 5.031798 7.667884 38 H 4.579089 11.772759 11.295616 6.810927 8.526383 39 H 2.673641 14.052289 13.176603 8.979848 9.941922 40 H 2.673776 13.254806 11.196072 8.609055 8.220244 41 H 4.593491 10.782647 8.885066 6.287008 6.419752 42 H 11.050433 5.198708 2.576512 4.789809 6.249700 43 H 11.273954 4.796800 3.545867 4.768745 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514514 6.336644 4.950947 4.298020 0.000000 41 H 4.098019 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476496 8.882454 10.717456 8.887521 43 H 3.194805 6.906399 8.552372 10.579224 9.395697 41 42 43 41 H 0.000000 42 H 6.536414 0.000000 43 H 7.011058 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403201647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000027 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2818 1344. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000979 0.000000110 -0.000000501 2 9 0.000000539 0.000001887 -0.000000492 3 9 0.000001309 -0.000000097 0.000000683 4 8 -0.000000419 -0.000000007 -0.000000238 5 1 -0.000000389 0.000000076 -0.000000202 6 7 0.000000889 -0.000000098 0.000000469 7 7 0.000000051 -0.000000097 0.000000060 8 7 0.000000411 -0.000000367 0.000000332 9 7 -0.000000255 -0.000000246 -0.000000090 10 7 -0.000000672 -0.000000581 -0.000000058 11 6 0.000000376 0.000000062 0.000000165 12 6 0.000000921 -0.000000429 0.000000606 13 6 0.000000255 -0.000000650 0.000000412 14 6 -0.000000038 -0.000000205 0.000000116 15 6 0.000000497 0.000000347 0.000000094 16 6 0.000000347 0.000000936 -0.000000196 17 6 0.000000901 0.000001297 -0.000000137 18 6 0.000001308 0.000001298 0.000000112 19 6 0.000001525 0.000000772 0.000000412 20 6 0.000001097 0.000000266 0.000000393 21 6 0.000000119 -0.000000223 0.000000161 22 6 -0.000000313 -0.000000127 -0.000000090 23 6 -0.000001147 0.000000026 -0.000000584 24 6 -0.000000738 -0.000000139 -0.000000284 25 6 -0.000000719 -0.000000227 -0.000000251 26 6 -0.000001177 -0.000000151 -0.000000502 27 6 -0.000001152 -0.000000153 -0.000000428 28 6 -0.000000706 -0.000000415 -0.000000125 29 6 -0.000000260 -0.000000541 0.000000155 30 6 -0.000000258 -0.000000425 0.000000052 31 6 -0.000000629 -0.000000581 -0.000000231 32 1 0.000000205 0.000000347 -0.000000035 33 1 0.000001234 -0.000000640 0.000000859 34 1 -0.000000091 0.000000970 -0.000000435 35 1 0.000001506 0.000001583 0.000000109 36 1 0.000000366 -0.000000560 0.000000405 37 1 -0.000001580 0.000000148 -0.000000810 38 1 -0.000001551 -0.000000005 -0.000000757 39 1 -0.000001511 -0.000000158 -0.000000685 40 1 0.000000133 -0.000000676 0.000000322 41 1 0.000000104 -0.000000496 0.000000246 42 1 0.000000603 -0.000000830 0.000000625 43 1 -0.000000114 -0.000001000 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000019 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 102 DE= -2.64D-11 DEPred=-3.59D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00024 0.00190 0.00262 0.00358 0.00923 Eigenvalues --- 0.01256 0.01494 0.01545 0.01587 0.01826 Eigenvalues --- 0.01859 0.01948 0.01996 0.02049 0.02114 Eigenvalues --- 0.02129 0.02153 0.02171 0.02187 0.02218 Eigenvalues --- 0.02232 0.02236 0.02250 0.02261 0.02404 Eigenvalues --- 0.02457 0.02532 0.02593 0.02637 0.02743 Eigenvalues --- 0.02861 0.03738 0.04483 0.05330 0.05623 Eigenvalues --- 0.05744 0.05871 0.06640 0.06738 0.07549 Eigenvalues --- 0.07922 0.08598 0.09175 0.10275 0.12646 Eigenvalues --- 0.13051 0.14357 0.15805 0.15891 0.15929 Eigenvalues --- 0.15997 0.16004 0.16014 0.16028 0.16121 Eigenvalues --- 0.16737 0.17697 0.19744 0.20892 0.21393 Eigenvalues --- 0.22026 0.22484 0.22841 0.22962 0.23968 Eigenvalues --- 0.24288 0.24354 0.24422 0.24591 0.24991 Eigenvalues --- 0.25172 0.25877 0.26115 0.27321 0.28399 Eigenvalues --- 0.29409 0.29945 0.30628 0.32037 0.32312 Eigenvalues --- 0.33275 0.34078 0.34472 0.35011 0.35076 Eigenvalues --- 0.35281 0.35355 0.35405 0.35475 0.35485 Eigenvalues --- 0.35534 0.35621 0.35654 0.35846 0.35921 Eigenvalues --- 0.36002 0.36267 0.36802 0.40686 0.42231 Eigenvalues --- 0.42732 0.42831 0.43823 0.46063 0.46546 Eigenvalues --- 0.46923 0.47934 0.48335 0.49399 0.50165 Eigenvalues --- 0.51334 0.51666 0.52359 0.52947 0.53554 Eigenvalues --- 0.54404 0.56400 0.57089 0.59282 0.60919 Eigenvalues --- 0.65045 0.67650 1.37903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.14303631D-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: 0.82702 0.17298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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-0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.978395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734448 5.275616 7.319857 2 9 0 -1.123715 7.877774 3.771964 3 9 0 3.834759 9.718643 3.963114 4 8 0 3.139282 5.677171 4.877657 5 1 0 3.376051 5.429665 3.957819 6 7 0 5.317173 7.407693 0.969215 7 7 0 4.494001 6.002643 2.518424 8 7 0 4.996588 7.113329 3.109802 9 7 0 2.017306 7.547414 8.471933 10 7 0 -0.449381 9.374775 15.437096 11 6 0 4.706587 6.229371 1.236527 12 6 0 5.477588 7.936971 2.169236 13 6 0 4.934305 7.259649 4.554735 14 6 0 3.530826 6.986904 5.059491 15 6 0 2.381042 8.044353 4.920955 16 6 0 1.044950 7.519992 4.567174 17 6 0 0.091348 8.347379 4.105531 18 6 0 0.283921 9.777842 4.193002 19 6 0 1.559351 10.217590 4.182328 20 6 0 2.589794 9.395658 4.384941 21 6 0 3.040291 7.614706 6.291617 22 6 0 2.291249 6.927541 7.363600 23 6 0 1.091199 5.481706 8.896188 24 6 0 1.333757 6.743506 9.357613 25 6 0 0.942745 7.293563 10.668696 26 6 0 0.246006 6.522722 11.606142 27 6 0 -0.114163 7.052544 12.832152 28 6 0 0.220521 8.374473 13.142547 29 6 0 0.916249 9.154822 12.215219 30 6 0 1.271286 8.614227 10.991323 31 6 0 -0.150227 8.927974 14.412032 32 1 0 4.411139 5.520666 0.476182 33 1 0 5.924895 8.892572 2.399245 34 1 0 0.837910 6.466517 4.696115 35 1 0 -0.579232 10.398155 4.428333 36 1 0 3.647495 8.419846 6.691303 37 1 0 0.581987 4.666742 9.388054 38 1 0 -0.021273 5.496611 11.382648 39 1 0 -0.653704 6.447289 13.551178 40 1 0 1.175469 10.179288 12.456061 41 1 0 1.810143 9.212314 10.267607 42 1 0 5.279395 8.256011 4.810993 43 1 0 5.595637 6.521767 5.015352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951430 5.292618 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744582 5.125980 4.313442 0.981540 0.000000 6 N 7.596862 7.039987 4.062200 4.797273 4.075819 7 N 5.585468 6.053611 4.041087 2.739922 1.910490 8 N 5.634120 6.203300 2.977524 2.938953 2.485960 9 N 2.562880 5.662584 5.324174 4.204220 5.168006 10 N 9.352100 11.780112 12.252525 11.749576 12.726808 11 C 6.837409 6.567960 4.513244 4.002398 3.132936 12 C 6.900927 6.793337 3.015168 4.232010 3.728548 13 C 4.671335 6.139578 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958761 16 C 3.617996 2.337407 3.603053 2.806887 3.189799 17 C 4.739979 1.344683 3.989207 4.125056 4.395924 18 C 5.670211 2.401868 3.558764 5.043544 5.340714 19 C 5.856436 3.583570 2.339762 4.857475 5.125917 20 C 5.130311 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874095 3.237230 2.400651 3.214616 22 C 1.743788 5.046262 4.662186 2.909037 3.875535 23 C 1.714952 6.074920 7.057902 4.514581 5.441576 24 C 2.543168 6.206867 6.648840 4.946413 5.920720 25 C 3.989188 7.223328 7.694777 6.401065 7.377734 26 C 4.705632 8.067629 9.028230 7.372823 8.335995 27 C 6.079492 9.153535 10.067865 8.703479 9.673113 28 C 6.767467 9.479531 9.956481 9.170770 10.148325 29 C 6.299385 8.779570 8.771137 8.418774 9.386804 30 C 4.984025 7.641828 7.562199 7.035099 8.002603 31 C 8.196991 10.735998 11.210940 10.596835 11.574255 32 H 7.352592 6.859501 5.487615 4.584222 3.633384 33 H 7.406392 7.252384 2.738019 4.923512 4.573564 34 H 3.017623 2.587214 4.482713 2.439741 2.839419 35 H 6.320951 2.660751 4.490154 6.026352 6.368009 36 H 3.733766 5.619682 3.027368 3.327139 4.060394 37 H 2.444654 6.690337 8.095197 5.282462 6.154372 38 H 4.431440 8.050331 9.367178 7.234405 8.165438 39 H 6.775355 9.894454 11.080570 9.497884 10.455000 40 H 7.123134 9.273443 8.911463 9.030937 9.981062 41 H 4.918592 7.251337 6.640939 6.581444 7.521565 42 H 5.267238 6.497881 2.223773 3.351856 3.512671 43 H 4.666092 6.966668 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149553 0.000000 10 N 15.698475 14.237288 13.665098 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602477 13 C 3.608941 2.433207 1.453658 4.892457 12.324107 14 C 4.483130 2.890242 2.442484 3.774874 11.368318 15 C 4.964116 3.795435 3.314839 3.603984 10.971351 16 C 5.586574 4.289018 4.231400 4.024099 11.127823 17 C 6.166744 5.234505 5.155165 4.838877 11.390887 18 C 6.429933 5.897551 5.521067 5.127250 11.275187 19 C 5.686901 5.398751 4.754087 5.073487 11.463644 20 C 4.801852 4.315372 3.553542 4.521864 11.462424 21 C 5.792668 4.353045 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251775 1.377656 6.860268 25 C 10.640891 8.983586 8.579219 2.458635 5.385824 26 C 11.817111 10.045026 9.752161 3.743095 4.826384 27 C 13.052004 11.345062 10.983968 4.878480 3.505832 28 C 13.232556 11.694451 11.182901 5.072188 2.591202 29 C 12.202180 10.805756 10.184570 4.219985 3.506254 30 C 10.875089 9.433784 8.845843 2.835835 4.827424 31 C 14.591540 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226972 2.128932 7.345492 14.520657 34 H 5.902490 4.280714 4.497705 4.100746 11.201954 35 H 7.461632 6.978966 6.604420 5.587436 11.056990 36 H 6.046037 4.896157 4.044031 2.566963 9.704905 37 H 10.040500 8.017499 8.055491 3.346295 7.734352 38 H 11.857100 9.960834 9.809826 4.102908 5.626898 39 H 13.959926 12.182702 11.890825 5.843226 3.488354 40 H 12.521305 11.278902 10.552422 4.848579 3.489119 41 H 10.100297 8.806527 8.111309 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123719 43 H 4.151341 2.778083 2.083249 5.079799 12.381221 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143921 2.696114 1.568245 0.000000 16 C 5.115320 5.056901 3.898079 2.589621 1.478262 17 C 5.832458 5.738401 4.983892 3.819809 2.449376 18 C 6.394714 5.870145 5.300776 4.368355 2.816526 19 C 5.872710 4.960478 4.503156 3.885030 2.437971 20 C 4.941527 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617057 2.687349 23 C 8.502966 8.397655 6.064549 4.789326 4.902380 24 C 8.808652 8.382628 6.024781 4.833239 4.740563 25 C 10.211014 9.655029 7.301658 6.185093 5.972345 26 C 11.292110 10.882313 8.499738 7.339219 7.180909 27 C 12.584743 12.072599 9.697708 8.585133 8.354446 28 C 12.902696 12.175455 9.859671 8.844165 8.507138 29 C 11.977337 11.100033 8.855477 7.920879 7.522303 30 C 10.613429 9.796982 7.528762 6.552887 6.197232 31 C 14.299127 13.510752 11.216152 10.236597 9.862487 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195348 5.483972 4.174865 2.766702 2.218417 35 H 7.450253 6.917081 6.345494 5.378435 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315183 7.001915 5.728460 5.882161 38 H 11.217547 11.003626 8.618959 7.404099 7.349529 39 H 13.432454 13.013857 10.621758 9.482099 9.286605 40 H 12.407601 11.373433 9.224104 8.393346 7.923962 41 H 9.942220 8.981106 6.797808 5.919263 5.502431 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084228 3.662961 2.647669 22 C 3.118374 4.179775 4.712353 4.634715 3.879837 23 C 4.785093 5.671171 6.420938 6.698375 6.157610 24 C 4.861547 5.630307 6.081328 6.237284 5.773994 25 C 6.106577 6.701533 6.967087 7.141645 6.827676 26 C 7.154015 7.720911 8.096412 8.395828 8.117441 27 C 8.358942 8.824554 9.067560 9.361496 9.173709 28 C 8.657185 9.037980 9.059129 9.245272 9.129729 29 C 7.821881 8.191427 8.071181 8.128369 8.010743 30 C 6.520604 6.991252 6.967500 7.001154 6.781842 31 C 10.016591 10.325668 10.263495 10.451440 10.405239 32 H 5.662574 6.310552 6.998016 6.627919 5.797521 33 H 5.513416 6.102370 5.985136 4.898268 3.913947 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397460 4.404463 3.726551 2.718501 37 H 5.621055 6.457001 7.293884 7.672465 7.171128 38 H 7.188991 7.816393 8.373356 8.753891 8.425446 39 H 9.205892 9.663628 9.977333 10.338671 10.160367 40 H 8.326069 8.617573 8.320706 8.282722 8.231486 41 H 5.995366 6.455506 6.288879 6.172851 5.936938 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911473 33 H 5.010434 6.458293 8.786859 8.609060 9.785830 34 H 2.952024 3.072493 4.321415 4.695972 6.030482 35 H 4.931567 5.375928 6.850075 6.427579 7.134215 36 H 1.084756 2.125643 4.475358 3.908031 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207050 7.351565 43 H 3.058294 4.074052 6.035940 6.088351 7.362430 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643397 12.776006 11.401622 33 H 11.073975 12.194322 12.174845 11.023097 9.775345 34 H 6.935560 8.212489 8.681226 7.985615 6.665592 35 H 8.198837 9.057239 8.981782 8.026078 7.048379 36 H 6.270953 7.330049 7.305119 6.205928 4.916740 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632111 9.740522 9.747873 8.641033 7.374939 43 H 8.488643 9.694632 9.918452 8.981522 7.667505 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461628 4.166458 0.000000 34 H 10.071457 5.609851 6.085949 0.000000 35 H 10.100481 8.019551 6.977654 4.187812 0.000000 36 H 8.619196 6.900443 4.881781 3.961065 5.186517 37 H 6.628317 9.737199 9.759496 5.031797 7.667877 38 H 4.579088 11.772759 11.295619 6.810921 8.526368 39 H 2.673641 14.052287 13.176607 8.979834 9.941890 40 H 2.673776 13.254803 11.196081 8.609029 8.220176 41 H 4.593491 10.782645 8.885074 6.286984 6.419692 42 H 11.050442 5.198708 2.576512 4.789809 6.249697 43 H 11.273969 4.796801 3.545863 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634296 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514521 6.336643 4.950947 4.298020 0.000000 41 H 4.098027 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882455 10.717460 8.887534 43 H 3.194803 6.906398 8.552373 10.579231 9.395717 41 42 43 41 H 0.000000 42 H 6.536425 0.000000 43 H 7.011076 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407403361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000007 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3151 1099. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001012 0.000000102 -0.000000533 2 9 0.000000729 0.000001943 -0.000000475 3 9 0.000001335 -0.000000109 0.000000708 4 8 -0.000000459 0.000000003 -0.000000149 5 1 -0.000000375 0.000000104 -0.000000251 6 7 0.000000851 -0.000000150 0.000000524 7 7 0.000000136 -0.000000117 0.000000074 8 7 0.000000400 -0.000000421 0.000000404 9 7 -0.000000232 -0.000000249 0.000000050 10 7 -0.000000618 -0.000000605 -0.000000064 11 6 0.000000402 0.000000105 0.000000095 12 6 0.000000863 -0.000000356 0.000000552 13 6 0.000000264 -0.000000660 0.000000359 14 6 0.000000168 -0.000000199 0.000000102 15 6 0.000000498 0.000000287 0.000000213 16 6 0.000000341 0.000000834 -0.000000176 17 6 0.000000567 0.000001465 -0.000000252 18 6 0.000001325 0.000001246 0.000000093 19 6 0.000001428 0.000000677 0.000000406 20 6 0.000001174 0.000000420 0.000000430 21 6 0.000000114 -0.000000225 0.000000092 22 6 -0.000000390 -0.000000142 -0.000000138 23 6 -0.000001212 0.000000066 -0.000000555 24 6 -0.000000724 -0.000000162 -0.000000308 25 6 -0.000000741 -0.000000259 -0.000000257 26 6 -0.000001201 -0.000000127 -0.000000533 27 6 -0.000001206 -0.000000421 -0.000000566 28 6 -0.000000635 -0.000000433 -0.000000242 29 6 -0.000000118 -0.000000478 -0.000000031 30 6 -0.000000227 -0.000000410 0.000000050 31 6 -0.000000775 -0.000000417 0.000000112 32 1 0.000000225 0.000000321 -0.000000029 33 1 0.000001242 -0.000000619 0.000000849 34 1 -0.000000096 0.000000920 -0.000000412 35 1 0.000001526 0.000001558 0.000000063 36 1 0.000000368 -0.000000552 0.000000385 37 1 -0.000001553 0.000000175 -0.000000824 38 1 -0.000001576 0.000000048 -0.000000755 39 1 -0.000001554 -0.000000147 -0.000000651 40 1 0.000000176 -0.000000658 0.000000375 41 1 0.000000115 -0.000000519 0.000000283 42 1 0.000000604 -0.000000843 0.000000629 43 1 -0.000000146 -0.000000996 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000061 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 103 DE= 1.86D-11 DEPred=-1.98D-12 R=-9.42D+00 Trust test=-9.42D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00158 0.00335 0.00380 0.00961 Eigenvalues --- 0.01216 0.01531 0.01539 0.01588 0.01827 Eigenvalues --- 0.01856 0.01951 0.01990 0.02052 0.02116 Eigenvalues --- 0.02133 0.02154 0.02171 0.02187 0.02218 Eigenvalues --- 0.02233 0.02236 0.02250 0.02261 0.02406 Eigenvalues --- 0.02458 0.02531 0.02591 0.02637 0.02760 Eigenvalues --- 0.02878 0.03744 0.04300 0.05341 0.05609 Eigenvalues --- 0.05748 0.05867 0.06606 0.06732 0.07547 Eigenvalues --- 0.07997 0.08307 0.09161 0.10124 0.12530 Eigenvalues --- 0.13074 0.14237 0.15838 0.15908 0.15930 Eigenvalues --- 0.15988 0.16003 0.16005 0.16026 0.16102 Eigenvalues --- 0.16752 0.17700 0.19743 0.20921 0.21353 Eigenvalues --- 0.22035 0.22497 0.22797 0.22957 0.23989 Eigenvalues --- 0.24259 0.24322 0.24424 0.24643 0.24992 Eigenvalues --- 0.25165 0.25805 0.26126 0.27280 0.28383 Eigenvalues --- 0.29312 0.29870 0.30772 0.31964 0.32357 Eigenvalues --- 0.33272 0.34016 0.34443 0.35006 0.35074 Eigenvalues --- 0.35271 0.35356 0.35393 0.35473 0.35484 Eigenvalues --- 0.35549 0.35623 0.35653 0.35844 0.35932 Eigenvalues --- 0.36005 0.36270 0.36754 0.40719 0.42276 Eigenvalues --- 0.42762 0.43382 0.43987 0.46052 0.46430 Eigenvalues --- 0.46910 0.47825 0.48330 0.49391 0.50062 Eigenvalues --- 0.51306 0.51690 0.52202 0.53096 0.53628 Eigenvalues --- 0.54372 0.56403 0.57075 0.59268 0.60909 Eigenvalues --- 0.65054 0.67529 1.32741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-9.56019477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23793 0.76207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98668 0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 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D90 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.044839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734423 5.275627 7.319850 2 9 0 -1.123711 7.877758 3.771926 3 9 0 3.834755 9.718648 3.963120 4 8 0 3.139282 5.677174 4.877661 5 1 0 3.376057 5.429665 3.957825 6 7 0 5.317180 7.407694 0.969225 7 7 0 4.494015 6.002641 2.518435 8 7 0 4.996592 7.113332 3.109812 9 7 0 2.017298 7.547418 8.471934 10 7 0 -0.449344 9.374763 15.437117 11 6 0 4.706603 6.229368 1.236538 12 6 0 5.477587 7.936976 2.169245 13 6 0 4.934303 7.259656 4.554744 14 6 0 3.530821 6.986908 5.059494 15 6 0 2.381035 8.044354 4.920949 16 6 0 1.044947 7.519987 4.567159 17 6 0 0.091347 8.347369 4.105502 18 6 0 0.283914 9.777833 4.192969 19 6 0 1.559342 10.217586 4.182307 20 6 0 2.589786 9.395658 4.384933 21 6 0 3.040277 7.614712 6.291615 22 6 0 2.291234 6.927548 7.363597 23 6 0 1.091178 5.481714 8.896182 24 6 0 1.333746 6.743511 9.357612 25 6 0 0.942742 7.293564 10.668699 26 6 0 0.245997 6.522726 11.606142 27 6 0 -0.114162 7.052544 12.832157 28 6 0 0.220538 8.374467 13.142559 29 6 0 0.916272 9.154815 12.215233 30 6 0 1.271300 8.614223 10.991333 31 6 0 -0.150199 8.927965 14.412049 32 1 0 4.411163 5.520658 0.476194 33 1 0 5.924886 8.892582 2.399252 34 1 0 0.837910 6.466512 4.696102 35 1 0 -0.579244 10.398143 4.428288 36 1 0 3.647477 8.419855 6.691302 37 1 0 0.581962 4.666752 9.388047 38 1 0 -0.021294 5.496619 11.382642 39 1 0 -0.653707 6.447291 13.551180 40 1 0 1.175505 10.179276 12.456081 41 1 0 1.810162 9.212308 10.267619 42 1 0 5.279389 8.256018 4.811002 43 1 0 5.595634 6.521776 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246692 0.000000 3 F 5.951426 5.292619 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125976 4.313444 0.981540 0.000000 6 N 7.596861 7.039969 4.062203 4.797271 4.075817 7 N 5.585471 6.053606 4.041094 2.739923 1.910491 8 N 5.634122 6.203293 2.977527 2.938952 2.485959 9 N 2.562880 5.662609 5.324170 4.204219 5.168005 10 N 9.352100 11.780173 12.252525 11.749575 12.726807 11 C 6.837409 6.567948 4.513252 4.002398 3.132935 12 C 6.900927 6.793322 3.015168 4.232008 3.728546 13 C 4.671339 6.139575 2.757837 2.414668 2.476551 14 C 3.356298 4.910816 2.959191 1.379046 1.913800 15 C 3.720038 3.692052 2.415367 2.486031 2.958762 16 C 3.617988 2.337407 3.603054 2.806886 3.189797 17 C 4.739971 1.344683 3.989208 4.125055 4.395921 18 C 5.670205 2.401868 3.558765 5.043543 5.340712 19 C 5.856431 3.583571 2.339762 4.857475 5.125917 20 C 5.130306 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874097 3.237225 2.400650 3.214616 22 C 1.743788 5.046271 4.662182 2.909037 3.875535 23 C 1.714952 6.074929 7.057898 4.514582 5.441576 24 C 2.543167 6.206891 6.648836 4.946412 5.920719 25 C 3.989188 7.223364 7.694774 6.401064 7.377734 26 C 4.705632 8.067661 9.028227 7.372823 8.335995 27 C 6.079492 9.153576 10.067863 8.703479 9.673113 28 C 6.767466 9.479583 9.956479 9.170768 10.148324 29 C 6.299385 8.779627 8.771136 8.418772 9.386803 30 C 4.984025 7.641878 7.562198 7.035098 8.002602 31 C 8.196991 10.736055 11.210939 10.596833 11.574254 32 H 7.352591 6.859490 5.487624 4.584222 3.633384 33 H 7.406391 7.252366 2.738013 4.923509 4.573562 34 H 3.017615 2.587213 4.482715 2.439740 2.839418 35 H 6.320946 2.660750 4.490154 6.026352 6.368007 36 H 3.733768 5.619685 3.027361 3.327139 4.060394 37 H 2.444654 6.690344 8.095192 5.282463 6.154373 38 H 4.431440 8.050351 9.367174 7.234406 8.165438 39 H 6.775356 9.894491 11.080567 9.497883 10.455000 40 H 7.123134 9.273507 8.911463 9.030935 9.981061 41 H 4.918592 7.251390 6.640939 6.581442 7.521563 42 H 5.267242 6.497880 2.223770 3.351856 3.512670 43 H 4.666100 6.966665 3.798408 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630581 6.149551 0.000000 10 N 15.698473 14.237287 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200642 14.602471 13 C 3.608941 2.433206 1.453658 4.892453 12.324097 14 C 4.483128 2.890243 2.442484 3.774873 11.368316 15 C 4.964112 3.795438 3.314839 3.603990 10.971363 16 C 5.586565 4.289018 4.231397 4.024114 11.127852 17 C 6.166729 5.234503 5.155160 4.838898 11.390934 18 C 6.429918 5.897549 5.521062 5.127271 11.275238 19 C 5.686891 5.398753 4.754084 5.073501 11.463678 20 C 4.801848 4.315376 3.553542 4.521870 11.462439 21 C 5.792666 4.353047 3.768610 2.409316 9.945624 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169137 2.303219 7.766135 24 C 9.309883 7.570372 7.251773 1.377656 6.860268 25 C 10.640889 8.983586 8.579216 2.458635 5.385824 26 C 11.817109 10.045027 9.752159 3.743095 4.826384 27 C 13.052001 11.345062 10.983965 4.878479 3.505833 28 C 13.232553 11.694450 11.182896 5.072188 2.591202 29 C 12.202177 10.805755 10.184565 4.219985 3.506254 30 C 10.875087 9.433783 8.845838 2.835835 4.827424 31 C 14.591537 13.099018 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345486 14.520648 34 H 5.902482 4.280714 4.497703 4.100759 11.201980 35 H 7.461616 6.978964 6.604416 5.587463 11.057057 36 H 6.046035 4.896158 4.044031 2.566959 9.704899 37 H 10.040498 8.017501 8.055492 3.346295 7.734353 38 H 11.857098 9.960836 9.809825 4.102908 5.626899 39 H 13.959923 12.182702 11.890823 5.843226 3.488354 40 H 12.521302 11.278900 10.552415 4.848579 3.489119 41 H 10.100294 8.806525 8.111304 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123708 43 H 4.151342 2.778080 2.083249 5.079792 12.381203 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719886 4.143916 2.696115 1.568246 0.000000 16 C 5.115316 5.056892 3.898078 2.589621 1.478261 17 C 5.832450 5.738388 4.983890 3.819808 2.449376 18 C 6.394706 5.870132 5.300775 4.368356 2.816526 19 C 5.872707 4.960467 4.503156 3.885030 2.437972 20 C 4.941528 3.921278 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176818 3.871145 2.617057 2.687350 23 C 8.502966 8.397653 6.064550 4.789326 4.902380 24 C 8.808652 8.382625 6.024778 4.833239 4.740567 25 C 10.211014 9.655025 7.301653 6.185092 5.972352 26 C 11.292110 10.882309 8.499734 7.339219 7.180915 27 C 12.584743 12.072595 9.697703 8.585132 8.354453 28 C 12.902696 12.175450 9.859662 8.844164 8.507149 29 C 11.977337 11.100027 8.855467 7.920877 7.522316 30 C 10.613429 9.796977 7.528753 6.552885 6.197243 31 C 14.299127 13.510746 11.216143 10.236595 9.862499 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054630 4.431403 34 H 5.195345 5.483965 4.174865 2.766702 2.218417 35 H 7.450244 6.917067 6.345494 5.378437 3.813960 36 H 5.972807 4.902190 2.750793 2.174797 2.208852 37 H 9.268307 9.315181 7.001916 5.728461 5.882161 38 H 11.217547 11.003623 8.618957 7.404099 7.349531 39 H 13.432454 13.013853 10.621754 9.482099 9.286612 40 H 12.407601 11.373426 9.224092 8.393344 7.923977 41 H 9.942220 8.981099 6.797797 5.919260 5.502444 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084231 3.662963 2.647668 22 C 3.118378 4.179782 4.712361 4.634719 3.879838 23 C 4.785096 5.671178 6.420944 6.698379 6.157609 24 C 4.861560 5.630326 6.081348 6.237296 5.773998 25 C 6.106595 6.701562 6.967117 7.141665 6.827683 26 C 7.154030 7.720935 8.096437 8.395843 8.117447 27 C 8.358961 8.824585 9.067592 9.361517 9.173718 28 C 8.657210 9.038021 9.059173 9.245301 9.129741 29 C 7.821909 8.191472 8.071230 8.128402 8.010759 30 C 6.520629 6.991293 6.967545 7.001184 6.781856 31 C 10.016618 10.325713 10.263543 10.451472 10.405253 32 H 5.662571 6.310545 6.998009 6.627917 5.797524 33 H 5.513405 6.102354 5.985120 4.898254 3.913938 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397463 4.404467 3.726553 2.718499 37 H 5.621056 6.457006 7.293889 7.672467 7.171127 38 H 7.188999 7.816408 8.373371 8.753900 8.425448 39 H 9.205909 9.663655 9.977362 10.338689 10.160374 40 H 8.326101 8.617624 8.320764 8.282761 8.231505 41 H 5.995395 6.455550 6.288929 6.172886 5.936954 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911475 33 H 5.010430 6.458289 8.786857 8.609056 9.785824 34 H 2.952025 3.072497 4.321418 4.695983 6.030499 35 H 4.931573 5.375939 6.850085 6.427605 7.134254 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207047 7.351560 43 H 3.058295 4.074052 6.035941 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643400 12.776008 11.401624 33 H 11.073970 12.194315 12.174837 11.023088 9.775336 34 H 6.935573 8.212507 8.681249 7.985640 6.665616 35 H 8.198870 9.057281 8.981839 8.026142 7.048436 36 H 6.270950 7.330045 7.305114 6.205922 4.916733 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632106 9.740516 9.747863 8.641022 7.374929 43 H 8.488636 9.694622 9.918437 8.981504 7.667489 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461619 4.166459 0.000000 34 H 10.071481 5.609848 6.085940 0.000000 35 H 10.100544 8.019543 6.977637 4.187812 0.000000 36 H 8.619191 6.900443 4.881777 3.961066 5.186524 37 H 6.628317 9.737199 9.759494 5.031798 7.667885 38 H 4.579089 11.772759 11.295615 6.810929 8.526388 39 H 2.673641 14.052289 13.176602 8.979850 9.941929 40 H 2.673776 13.254806 11.196071 8.609057 8.220250 41 H 4.593491 10.782648 8.885065 6.287009 6.419755 42 H 11.050431 5.198708 2.576512 4.789809 6.249700 43 H 11.273951 4.796800 3.545868 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514514 6.336643 4.950947 4.298020 0.000000 41 H 4.098019 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476496 8.882453 10.717455 8.887520 43 H 3.194805 6.906399 8.552370 10.579222 9.395695 41 42 43 41 H 0.000000 42 H 6.536413 0.000000 43 H 7.011058 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402813886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000010 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2572 1356. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000984 0.000000079 -0.000000498 2 9 0.000000643 0.000001915 -0.000000461 3 9 0.000001253 -0.000000127 0.000000698 4 8 -0.000000429 0.000000010 -0.000000218 5 1 -0.000000390 0.000000084 -0.000000209 6 7 0.000000892 -0.000000115 0.000000442 7 7 0.000000073 -0.000000051 0.000000061 8 7 0.000000397 -0.000000403 0.000000322 9 7 -0.000000290 -0.000000244 -0.000000039 10 7 -0.000000649 -0.000000631 -0.000000162 11 6 0.000000354 0.000000056 0.000000175 12 6 0.000000924 -0.000000431 0.000000655 13 6 0.000000240 -0.000000649 0.000000407 14 6 0.000000027 -0.000000225 0.000000093 15 6 0.000000607 0.000000377 0.000000130 16 6 0.000000330 0.000000887 -0.000000200 17 6 0.000000681 0.000001396 -0.000000215 18 6 0.000001335 0.000001270 0.000000121 19 6 0.000001490 0.000000703 0.000000419 20 6 0.000001162 0.000000365 0.000000376 21 6 0.000000125 -0.000000239 0.000000150 22 6 -0.000000326 -0.000000116 -0.000000111 23 6 -0.000001141 0.000000053 -0.000000562 24 6 -0.000000741 -0.000000154 -0.000000300 25 6 -0.000000716 -0.000000238 -0.000000257 26 6 -0.000001170 -0.000000142 -0.000000511 27 6 -0.000001159 -0.000000223 -0.000000472 28 6 -0.000000696 -0.000000434 -0.000000174 29 6 -0.000000234 -0.000000521 0.000000098 30 6 -0.000000251 -0.000000430 0.000000051 31 6 -0.000000685 -0.000000472 -0.000000013 32 1 0.000000207 0.000000345 -0.000000046 33 1 0.000001245 -0.000000627 0.000000849 34 1 -0.000000099 0.000000916 -0.000000427 35 1 0.000001519 0.000001573 0.000000112 36 1 0.000000362 -0.000000554 0.000000397 37 1 -0.000001565 0.000000154 -0.000000818 38 1 -0.000001555 0.000000007 -0.000000753 39 1 -0.000001528 -0.000000156 -0.000000673 40 1 0.000000139 -0.000000667 0.000000336 41 1 0.000000109 -0.000000501 0.000000256 42 1 0.000000603 -0.000000840 0.000000625 43 1 -0.000000112 -0.000001001 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000016 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 104 DE= -3.64D-12 DEPred=-2.04D-11 R= 1.78D-01 Trust test= 1.78D-01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00030 0.00191 0.00239 0.00349 0.00953 Eigenvalues --- 0.01235 0.01500 0.01551 0.01585 0.01825 Eigenvalues --- 0.01856 0.01942 0.01994 0.02049 0.02116 Eigenvalues --- 0.02133 0.02165 0.02173 0.02186 0.02218 Eigenvalues --- 0.02233 0.02236 0.02251 0.02257 0.02411 Eigenvalues --- 0.02454 0.02532 0.02591 0.02637 0.02736 Eigenvalues --- 0.02864 0.03762 0.04424 0.05314 0.05616 Eigenvalues --- 0.05753 0.05856 0.06620 0.06740 0.07532 Eigenvalues --- 0.07932 0.08361 0.09153 0.10232 0.12617 Eigenvalues --- 0.13024 0.14391 0.15812 0.15900 0.15930 Eigenvalues --- 0.15998 0.16003 0.16016 0.16029 0.16112 Eigenvalues --- 0.16735 0.17739 0.19727 0.20856 0.21367 Eigenvalues --- 0.22026 0.22431 0.22865 0.22941 0.23988 Eigenvalues --- 0.24284 0.24323 0.24426 0.24580 0.24994 Eigenvalues --- 0.25175 0.25799 0.26125 0.27228 0.28407 Eigenvalues --- 0.29227 0.29912 0.30684 0.32027 0.32351 Eigenvalues --- 0.33274 0.33840 0.34458 0.35020 0.35081 Eigenvalues --- 0.35281 0.35358 0.35403 0.35473 0.35487 Eigenvalues --- 0.35541 0.35627 0.35646 0.35825 0.35929 Eigenvalues --- 0.36002 0.36266 0.36805 0.40692 0.42228 Eigenvalues --- 0.42707 0.42910 0.43828 0.46047 0.46528 Eigenvalues --- 0.46931 0.47977 0.48330 0.49376 0.50210 Eigenvalues --- 0.51319 0.51630 0.52230 0.52786 0.53308 Eigenvalues --- 0.54337 0.56383 0.56704 0.59283 0.60818 Eigenvalues --- 0.65054 0.67484 1.37561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.91381014D-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: 0.90369 0.09631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96356 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000010 0.000004 NO Predicted change in Energy=-2.159205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734439 5.275621 7.319855 2 9 0 -1.123714 7.877765 3.771948 3 9 0 3.834755 9.718645 3.963114 4 8 0 3.139283 5.677173 4.877659 5 1 0 3.376054 5.429665 3.957822 6 7 0 5.317177 7.407694 0.969220 7 7 0 4.494007 6.002643 2.518429 8 7 0 4.996590 7.113331 3.109806 9 7 0 2.017303 7.547416 8.471934 10 7 0 -0.449365 9.374770 15.437105 11 6 0 4.706595 6.229370 1.236532 12 6 0 5.477588 7.936974 2.169240 13 6 0 4.934304 7.259653 4.554739 14 6 0 3.530824 6.986906 5.059492 15 6 0 2.381038 8.044353 4.920953 16 6 0 1.044948 7.519989 4.567168 17 6 0 0.091346 8.347373 4.105519 18 6 0 0.283916 9.777837 4.192988 19 6 0 1.559345 10.217587 4.182319 20 6 0 2.589789 9.395658 4.384937 21 6 0 3.040285 7.614709 6.291616 22 6 0 2.291243 6.927544 7.363599 23 6 0 1.091192 5.481709 8.896186 24 6 0 1.333753 6.743508 9.357612 25 6 0 0.942744 7.293563 10.668697 26 6 0 0.245998 6.522726 11.606140 27 6 0 -0.114167 7.052546 12.832152 28 6 0 0.220528 8.374471 13.142552 29 6 0 0.916264 9.154818 12.215227 30 6 0 1.271297 8.614224 10.991330 31 6 0 -0.150214 8.927970 14.412039 32 1 0 4.411151 5.520663 0.476188 33 1 0 5.924892 8.892577 2.399248 34 1 0 0.837910 6.466514 4.696110 35 1 0 -0.579239 10.398148 4.428314 36 1 0 3.647487 8.419850 6.691302 37 1 0 0.581979 4.666746 9.388052 38 1 0 -0.021290 5.496618 11.382642 39 1 0 -0.653713 6.447293 13.551175 40 1 0 1.175492 10.179280 12.456073 41 1 0 1.810159 9.212309 10.267616 42 1 0 5.279391 8.256015 4.810996 43 1 0 5.595636 6.521773 5.015358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596862 7.039981 4.062201 4.797272 4.075819 7 N 5.585469 6.053609 4.041089 2.739922 1.910491 8 N 5.634121 6.203298 2.977525 2.938953 2.485960 9 N 2.562880 5.662594 5.324173 4.204219 5.168005 10 N 9.352100 11.780138 12.252526 11.749575 12.726807 11 C 6.837409 6.567956 4.513247 4.002399 3.132936 12 C 6.900927 6.793332 3.015168 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692053 2.415368 2.486031 2.958762 16 C 3.617993 2.337407 3.603053 2.806887 3.189798 17 C 4.739976 1.344683 3.989208 4.125056 4.395923 18 C 5.670208 2.401868 3.558765 5.043544 5.340713 19 C 5.856434 3.583570 2.339762 4.857474 5.125917 20 C 5.130309 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074924 7.057901 4.514582 5.441576 24 C 2.543167 6.206877 6.648839 4.946412 5.920719 25 C 3.989188 7.223343 7.694777 6.401064 7.377734 26 C 4.705632 8.067639 9.028229 7.372823 8.335995 27 C 6.079492 9.153549 10.067865 8.703479 9.673113 28 C 6.767466 9.479553 9.956481 9.170769 10.148325 29 C 6.299385 8.779597 8.771138 8.418773 9.386803 30 C 4.984025 7.641853 7.562200 7.035099 8.002603 31 C 8.196991 10.736022 11.210940 10.596834 11.574255 32 H 7.352592 6.859497 5.487617 4.584222 3.633384 33 H 7.406392 7.252379 2.738017 4.923511 4.573564 34 H 3.017620 2.587213 4.482714 2.439741 2.839419 35 H 6.320949 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282463 6.154372 38 H 4.431440 8.050332 9.367176 7.234406 8.165438 39 H 6.775355 9.894464 11.080569 9.497883 10.455000 40 H 7.123134 9.273475 8.911465 9.030936 9.981062 41 H 4.918592 7.251366 6.640942 6.581443 7.521564 42 H 5.267239 6.497880 2.223772 3.351856 3.512670 43 H 4.666095 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237288 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892455 12.324102 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964115 3.795436 3.314840 3.603986 10.971356 16 C 5.586571 4.289018 4.231399 4.024105 11.127836 17 C 6.166740 5.234504 5.155164 4.838886 11.390907 18 C 6.429928 5.897550 5.521065 5.127259 11.275209 19 C 5.686898 5.398752 4.754086 5.073493 11.463659 20 C 4.801851 4.315373 3.553542 4.521867 11.462431 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045027 9.752160 3.743095 4.826384 27 C 13.052003 11.345063 10.983967 4.878479 3.505833 28 C 13.232555 11.694451 11.182899 5.072188 2.591202 29 C 12.202179 10.805755 10.184568 4.219985 3.506254 30 C 10.875089 9.433783 8.845841 2.835835 4.827424 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902488 4.280714 4.497704 4.100752 11.201965 35 H 7.461627 6.978965 6.604419 5.587446 11.057018 36 H 6.046036 4.896157 4.044031 2.566961 9.704903 37 H 10.040500 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960835 9.809826 4.102908 5.626899 39 H 13.959925 12.182702 11.890825 5.843226 3.488354 40 H 12.521304 11.278901 10.552419 4.848579 3.489119 41 H 10.100296 8.806526 8.111306 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123714 43 H 4.151341 2.778082 2.083249 5.079796 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115319 5.056899 3.898078 2.589621 1.478262 17 C 5.832456 5.738397 4.983891 3.819809 2.449376 18 C 6.394711 5.870141 5.300775 4.368356 2.816526 19 C 5.872709 4.960474 4.503156 3.885030 2.437971 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502967 8.397655 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024780 4.833239 4.740565 25 C 10.211015 9.655028 7.301656 6.185093 5.972348 26 C 11.292110 10.882312 8.499737 7.339219 7.180911 27 C 12.584743 12.072598 9.697707 8.585132 8.354448 28 C 12.902696 12.175453 9.859667 8.844164 8.507143 29 C 11.977337 11.100031 8.855472 7.920878 7.522309 30 C 10.613429 9.796980 7.528757 6.552886 6.197238 31 C 14.299127 13.510750 11.216148 10.236596 9.862492 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195347 5.483970 4.174865 2.766702 2.218418 35 H 7.450250 6.917077 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003625 8.618959 7.404100 7.349528 39 H 13.432454 13.013856 10.621757 9.482099 9.286606 40 H 12.407602 11.373430 9.224097 8.393345 7.923970 41 H 9.942220 8.981103 6.797802 5.919261 5.502439 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634716 3.879838 23 C 4.785094 5.671174 6.420941 6.698377 6.157610 24 C 4.861552 5.630315 6.081336 6.237289 5.773996 25 C 6.106585 6.701545 6.967100 7.141653 6.827679 26 C 7.154019 7.720918 8.096419 8.395832 8.117442 27 C 8.358948 8.824565 9.067570 9.361503 9.173712 28 C 8.657195 9.037997 9.059148 9.245285 9.129734 29 C 7.821895 8.191448 8.071204 8.128385 8.010751 30 C 6.520617 6.991272 6.967522 7.001169 6.781850 31 C 10.016603 10.325687 10.263516 10.451454 10.405246 32 H 5.662574 6.310550 6.998014 6.627918 5.797522 33 H 5.513413 6.102365 5.985131 4.898264 3.913945 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621056 6.457004 7.293887 7.672466 7.171128 38 H 7.188990 7.816394 8.373357 8.753891 8.425445 39 H 9.205896 9.663635 9.977341 10.338676 10.160369 40 H 8.326086 8.617599 8.320736 8.282742 8.231497 41 H 5.995382 6.455530 6.288907 6.172871 5.936948 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786859 8.609059 9.785828 34 H 2.952024 3.072494 4.321416 4.695976 6.030489 35 H 4.931570 5.375932 6.850079 6.427589 7.134231 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143563 42 H 2.759910 4.148451 6.475073 6.207049 7.351563 43 H 3.058294 4.074052 6.035941 6.088349 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643399 12.776007 11.401623 33 H 11.073974 12.194320 12.174842 11.023093 9.775341 34 H 6.935563 8.212495 8.681236 7.985627 6.665604 35 H 8.198847 9.057253 8.981806 8.026108 7.048407 36 H 6.270952 7.330048 7.305117 6.205925 4.916737 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632110 9.740521 9.747869 8.641028 7.374934 43 H 8.488641 9.694629 9.918445 8.981512 7.667496 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071467 5.609850 6.085946 0.000000 35 H 10.100508 8.019548 6.977649 4.187812 0.000000 36 H 8.619194 6.900443 4.881780 3.961065 5.186520 37 H 6.628317 9.737200 9.759495 5.031798 7.667881 38 H 4.579089 11.772759 11.295618 6.810920 8.526369 39 H 2.673641 14.052288 13.176606 8.979838 9.941901 40 H 2.673776 13.254805 11.196077 8.609044 8.220213 41 H 4.593491 10.782647 8.885070 6.286998 6.419726 42 H 11.050437 5.198708 2.576512 4.789809 6.249698 43 H 11.273961 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634296 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098022 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882456 10.717459 8.887527 43 H 3.194804 6.906398 8.552374 10.579229 9.395705 41 42 43 41 H 0.000000 42 H 6.536418 0.000000 43 H 7.011065 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405012435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000010 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1970 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1149 254. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000124 -0.000000528 2 9 0.000000610 0.000001911 -0.000000490 3 9 0.000001419 -0.000000066 0.000000663 4 8 -0.000000440 -0.000000003 -0.000000194 5 1 -0.000000383 0.000000087 -0.000000242 6 7 0.000000856 -0.000000137 0.000000524 7 7 0.000000079 -0.000000144 0.000000069 8 7 0.000000414 -0.000000384 0.000000424 9 7 -0.000000222 -0.000000243 -0.000000035 10 7 -0.000000653 -0.000000568 -0.000000004 11 6 0.000000400 0.000000108 0.000000104 12 6 0.000000897 -0.000000380 0.000000519 13 6 0.000000264 -0.000000660 0.000000381 14 6 0.000000098 -0.000000155 0.000000118 15 6 0.000000379 0.000000187 0.000000137 16 6 0.000000379 0.000000877 -0.000000170 17 6 0.000000806 0.000001378 -0.000000175 18 6 0.000001287 0.000001250 0.000000122 19 6 0.000001415 0.000000836 0.000000376 20 6 0.000001117 0.000000275 0.000000465 21 6 0.000000086 -0.000000243 0.000000152 22 6 -0.000000347 -0.000000148 -0.000000133 23 6 -0.000001187 0.000000033 -0.000000594 24 6 -0.000000731 -0.000000138 -0.000000279 25 6 -0.000000733 -0.000000238 -0.000000246 26 6 -0.000001199 -0.000000132 -0.000000499 27 6 -0.000001157 -0.000000227 -0.000000477 28 6 -0.000000680 -0.000000400 -0.000000137 29 6 -0.000000235 -0.000000543 0.000000107 30 6 -0.000000243 -0.000000404 0.000000067 31 6 -0.000000666 -0.000000575 -0.000000226 32 1 0.000000218 0.000000334 -0.000000024 33 1 0.000001237 -0.000000628 0.000000859 34 1 -0.000000083 0.000001002 -0.000000427 35 1 0.000001530 0.000001565 0.000000076 36 1 0.000000369 -0.000000544 0.000000389 37 1 -0.000001565 0.000000155 -0.000000812 38 1 -0.000001554 0.000000018 -0.000000755 39 1 -0.000001519 -0.000000152 -0.000000673 40 1 0.000000149 -0.000000677 0.000000340 41 1 0.000000106 -0.000000507 0.000000253 42 1 0.000000601 -0.000000838 0.000000631 43 1 -0.000000126 -0.000001006 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000026 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 105 DE= -8.19D-12 DEPred=-2.16D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00038 0.00177 0.00297 0.00320 0.00950 Eigenvalues --- 0.01219 0.01513 0.01544 0.01587 0.01826 Eigenvalues --- 0.01852 0.01940 0.01993 0.02047 0.02116 Eigenvalues --- 0.02134 0.02158 0.02172 0.02187 0.02218 Eigenvalues --- 0.02233 0.02237 0.02249 0.02259 0.02404 Eigenvalues --- 0.02455 0.02532 0.02589 0.02635 0.02751 Eigenvalues --- 0.02868 0.03736 0.04407 0.05306 0.05608 Eigenvalues --- 0.05726 0.05864 0.06586 0.06724 0.07461 Eigenvalues --- 0.07767 0.08037 0.09148 0.10155 0.12572 Eigenvalues --- 0.13018 0.14314 0.15831 0.15912 0.15929 Eigenvalues --- 0.15998 0.16003 0.16013 0.16027 0.16114 Eigenvalues --- 0.16740 0.17703 0.19716 0.20894 0.21364 Eigenvalues --- 0.22025 0.22516 0.22826 0.22930 0.23981 Eigenvalues --- 0.24265 0.24325 0.24412 0.24586 0.24994 Eigenvalues --- 0.25167 0.25707 0.26002 0.27212 0.28404 Eigenvalues --- 0.29362 0.29893 0.30701 0.31994 0.32385 Eigenvalues --- 0.33276 0.33794 0.34455 0.35019 0.35078 Eigenvalues --- 0.35286 0.35359 0.35401 0.35473 0.35482 Eigenvalues --- 0.35556 0.35620 0.35643 0.35822 0.35918 Eigenvalues --- 0.36005 0.36260 0.36801 0.40666 0.42223 Eigenvalues --- 0.42755 0.43256 0.44006 0.46042 0.46493 Eigenvalues --- 0.46862 0.47607 0.48314 0.49385 0.50200 Eigenvalues --- 0.51242 0.51611 0.52149 0.52975 0.53254 Eigenvalues --- 0.54324 0.56375 0.56763 0.59270 0.60818 Eigenvalues --- 0.65059 0.67561 1.38412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.50679459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.78186612D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 -0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 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2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 0.00000 0.00000 0.00000 0.00000 2.14631 A47 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 3.14014 D5 -0.81327 -0.00000 0.00000 0.00001 0.00001 -0.81326 D6 1.73323 -0.00000 0.00000 0.00001 0.00001 1.73323 D7 2.95420 0.00000 0.00000 0.00000 0.00000 2.95420 D8 -0.00819 0.00000 0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 -0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 -0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 0.00000 0.00000 0.00000 -3.12948 D19 0.01024 -0.00000 0.00000 0.00000 0.00000 0.01025 D20 -0.87090 -0.00000 0.00000 -0.00001 -0.00001 -0.87091 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18543 -0.00000 0.00000 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-0.00000 -2.56365 D41 2.45020 -0.00000 0.00000 -0.00001 -0.00001 2.45019 D42 -0.07544 0.00000 0.00000 -0.00000 -0.00000 -0.07545 D43 0.10062 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00001 0.00001 -2.85201 D48 0.30402 0.00000 0.00000 0.00001 0.00001 0.30403 D49 -0.25662 0.00000 0.00000 0.00001 0.00001 -0.25662 D50 2.89942 -0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00001 0.00001 2.32272 D52 -0.80443 0.00000 0.00000 0.00001 0.00001 -0.80442 D53 0.02924 -0.00000 0.00000 -0.00001 -0.00001 0.02923 D54 3.04149 -0.00000 0.00000 -0.00001 -0.00001 3.04148 D55 -2.52227 -0.00000 0.00000 -0.00001 -0.00001 -2.52228 D56 0.48998 -0.00000 0.00000 -0.00001 -0.00001 0.48997 D57 1.18967 -0.00000 0.00000 -0.00001 -0.00001 1.18965 D58 -2.08127 -0.00000 0.00000 -0.00001 -0.00001 -2.08128 D59 -0.21534 -0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 -0.00000 0.00000 0.00000 0.00000 2.76797 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 -0.00000 0.00000 -0.00002 -0.00002 -0.09040 D76 3.02405 -0.00000 0.00000 -0.00002 -0.00002 3.02403 D77 1.24878 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0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.878473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734417 5.275633 7.319849 2 9 0 -1.123711 7.877721 3.771897 3 9 0 3.834738 9.718656 3.963122 4 8 0 3.139291 5.677179 4.877667 5 1 0 3.376075 5.429666 3.957835 6 7 0 5.317180 7.407699 0.969231 7 7 0 4.494037 6.002641 2.518447 8 7 0 4.996596 7.113342 3.109819 9 7 0 2.017292 7.547424 8.471934 10 7 0 -0.449310 9.374752 15.437135 11 6 0 4.706622 6.229365 1.236549 12 6 0 5.477578 7.936990 2.169248 13 6 0 4.934301 7.259672 4.554750 14 6 0 3.530820 6.986916 5.059497 15 6 0 2.381025 8.044353 4.920944 16 6 0 1.044944 7.519973 4.567148 17 6 0 0.091340 8.347344 4.105479 18 6 0 0.283894 9.777810 4.192939 19 6 0 1.559319 10.217574 4.182285 20 6 0 2.589768 9.395657 4.384924 21 6 0 3.040266 7.614721 6.291613 22 6 0 2.291226 6.927554 7.363596 23 6 0 1.091174 5.481719 8.896183 24 6 0 1.333741 6.743516 9.357612 25 6 0 0.942742 7.293567 10.668701 26 6 0 0.245947 6.522747 11.606122 27 6 0 -0.114203 7.052562 12.832141 28 6 0 0.220554 8.374464 13.142569 29 6 0 0.916336 9.154795 12.215265 30 6 0 1.271355 8.614206 10.991361 31 6 0 -0.150173 8.927958 14.412063 32 1 0 4.411194 5.520647 0.476209 33 1 0 5.924862 8.892604 2.399252 34 1 0 0.837914 6.466497 4.696096 35 1 0 -0.579272 10.398113 4.428246 36 1 0 3.647459 8.419870 6.691299 37 1 0 0.581964 4.666755 9.388049 38 1 0 -0.021393 5.496658 11.382600 39 1 0 -0.653788 6.447322 13.551147 40 1 0 1.175613 10.179240 12.456133 41 1 0 1.810254 9.212278 10.267664 42 1 0 5.279378 8.256038 4.811005 43 1 0 5.595636 6.521799 5.015377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246687 0.000000 3 F 5.951422 5.292620 0.000000 4 O 2.845903 4.923241 4.201616 0.000000 5 H 3.744584 5.125975 4.313448 0.981540 0.000000 6 N 7.596858 7.039953 4.062208 4.797268 4.075814 7 N 5.585473 6.053607 4.041105 2.739924 1.910491 8 N 5.634123 6.203288 2.977532 2.938952 2.485958 9 N 2.562880 5.662627 5.324166 4.204219 5.168006 10 N 9.352100 11.780226 12.252523 11.749574 12.726807 11 C 6.837408 6.567941 4.513262 4.002396 3.132933 12 C 6.900925 6.793306 3.015168 4.232005 3.728543 13 C 4.671342 6.139572 2.757837 2.414668 2.476550 14 C 3.356300 4.910815 2.959190 1.379046 1.913801 15 C 3.720034 3.692052 2.415367 2.486032 2.958765 16 C 3.617983 2.337407 3.603055 2.806885 3.189799 17 C 4.739967 1.344683 3.989209 4.125053 4.395921 18 C 5.670201 2.401867 3.558765 5.043542 5.340712 19 C 5.856429 3.583571 2.339762 4.857475 5.125919 20 C 5.130303 4.058307 1.353587 3.791022 4.065681 21 C 2.869468 4.874100 3.237221 2.400650 3.214616 22 C 1.743788 5.046278 4.662178 2.909037 3.875536 23 C 1.714952 6.074936 7.057894 4.514583 5.441577 24 C 2.543167 6.206908 6.648832 4.946412 5.920720 25 C 3.989188 7.223391 7.694770 6.401064 7.377735 26 C 4.705632 8.067652 9.028217 7.372824 8.335996 27 C 6.079493 9.153579 10.067854 8.703479 9.673114 28 C 6.767466 9.479626 9.956477 9.170767 10.148324 29 C 6.299385 8.779703 8.771139 8.418770 9.386802 30 C 4.984024 7.641951 7.562201 7.035096 8.002602 31 C 8.196991 10.736104 11.210936 10.596832 11.574254 32 H 7.352591 6.859485 5.487636 4.584221 3.633383 33 H 7.406388 7.252346 2.738005 4.923505 4.573558 34 H 3.017608 2.587213 4.482716 2.439739 2.839420 35 H 6.320944 2.660750 4.490154 6.026352 6.368008 36 H 3.733769 5.619688 3.027353 3.327138 4.060393 37 H 2.444654 6.690351 8.095189 5.282464 6.154374 38 H 4.431441 8.050303 9.367160 7.234409 8.165441 39 H 6.775356 9.894473 11.080555 9.497885 10.455001 40 H 7.123134 9.273610 8.911471 9.030932 9.981060 41 H 4.918591 7.251495 6.640949 6.581438 7.521562 42 H 5.267245 6.497878 2.223767 3.351855 3.512669 43 H 4.666105 6.966663 3.798407 2.601149 2.690280 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197521 6.630583 6.149550 0.000000 10 N 15.698470 14.237287 13.665087 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431583 12 C 1.321332 2.197953 1.339556 7.200638 14.602465 13 C 3.608941 2.433206 1.453658 4.892450 12.324088 14 C 4.483126 2.890246 2.442484 3.774873 11.368315 15 C 4.964109 3.795445 3.314841 3.603993 10.971373 16 C 5.586557 4.289023 4.231396 4.024123 11.127876 17 C 6.166716 5.234505 5.155156 4.838914 11.390975 18 C 6.429905 5.897553 5.521059 5.127288 11.275283 19 C 5.686882 5.398758 4.754084 5.073513 11.463708 20 C 4.801845 4.315384 3.553544 4.521874 11.462452 21 C 5.792664 4.353049 3.768610 2.409316 9.945623 22 C 7.090476 5.402158 5.044618 1.299112 8.870251 23 C 9.187225 7.247507 7.169137 2.303219 7.766135 24 C 9.309880 7.570373 7.251772 1.377656 6.860268 25 C 10.640886 8.983587 8.579215 2.458635 5.385824 26 C 11.817106 10.045030 9.752161 3.743095 4.826383 27 C 13.051999 11.345065 10.983966 4.878479 3.505832 28 C 13.232550 11.694450 11.182892 5.072188 2.591202 29 C 12.202174 10.805753 10.184557 4.219985 3.506254 30 C 10.875084 9.433781 8.845831 2.835835 4.827425 31 C 14.591535 13.099018 12.550808 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195924 33 H 2.149227 3.226973 2.128932 7.345481 14.520639 34 H 5.902475 4.280719 4.497701 4.100767 11.202001 35 H 7.461602 6.978967 6.604413 5.587484 11.057115 36 H 6.046033 4.896160 4.044031 2.566957 9.704894 37 H 10.040496 8.017502 8.055492 3.346295 7.734352 38 H 11.857095 9.960841 9.809832 4.102908 5.626898 39 H 13.959921 12.182705 11.890827 5.843226 3.488353 40 H 12.521299 11.278897 10.552404 4.848579 3.489119 41 H 10.100291 8.806522 8.111292 2.457488 5.644065 42 H 3.934505 3.309136 2.068757 4.954367 12.123698 43 H 4.151344 2.778076 2.083249 5.079787 12.381186 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611931 1.516220 0.000000 15 C 4.719889 4.143911 2.696116 1.568247 0.000000 16 C 5.115315 5.056883 3.898077 2.589621 1.478261 17 C 5.832446 5.738374 4.983888 3.819808 2.449376 18 C 6.394703 5.870118 5.300774 4.368356 2.816527 19 C 5.872707 4.960457 4.503156 3.885031 2.437973 20 C 4.941532 3.921272 3.176178 2.672575 1.468644 21 C 5.499966 4.799817 2.594247 1.467274 1.580480 22 C 6.622863 6.176815 3.871144 2.617057 2.687350 23 C 8.502966 8.397651 6.064551 4.789327 4.902380 24 C 8.808652 8.382621 6.024776 4.833239 4.740570 25 C 10.211015 9.655021 7.301650 6.185092 5.972357 26 C 11.292110 10.882308 8.499739 7.339220 7.180908 27 C 12.584743 12.072593 9.697705 8.585132 8.354450 28 C 12.902696 12.175444 9.859655 8.844162 8.507157 29 C 11.977337 11.100019 8.855451 7.920874 7.522334 30 C 10.613429 9.796969 7.528738 6.552882 6.197262 31 C 14.299127 13.510741 11.216134 10.236594 9.862508 32 H 1.080591 3.137240 4.464566 4.891987 5.499669 33 H 3.151004 1.079890 2.879905 4.054625 4.431393 34 H 5.195344 5.483957 4.174864 2.766701 2.218417 35 H 7.450240 6.917053 6.345494 5.378438 3.813961 36 H 5.972808 4.902188 2.750793 2.174796 2.208851 37 H 9.268307 9.315179 7.001917 5.728461 5.882161 38 H 11.217546 11.003625 8.618971 7.404102 7.349514 39 H 13.432454 13.013853 10.621761 9.482100 9.286603 40 H 12.407602 11.373416 9.224069 8.393340 7.924003 41 H 9.942221 8.981089 6.797773 5.919255 5.502475 42 H 4.148757 2.668324 1.085122 2.174828 2.908153 43 H 3.892994 3.180747 1.092702 2.117013 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743272 4.084235 3.662966 2.647668 22 C 3.118381 4.179788 4.712368 4.634724 3.879838 23 C 4.785098 5.671183 6.420950 6.698382 6.157609 24 C 4.861567 5.630339 6.081362 6.237305 5.774000 25 C 6.106608 6.701583 6.967140 7.141679 6.827688 26 C 7.154021 7.720926 8.096429 8.395836 8.117438 27 C 8.358959 8.824586 9.067594 9.361516 9.173713 28 C 8.657229 9.038054 9.059209 9.245325 9.129751 29 C 7.821948 8.191534 8.071298 8.128450 8.010782 30 C 6.520669 6.991353 6.967611 7.001231 6.781879 31 C 10.016640 10.325750 10.263585 10.451500 10.405265 32 H 5.662573 6.310544 6.998009 6.627920 5.797530 33 H 5.513392 6.102335 5.985100 4.898236 3.913925 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397466 4.404472 3.726556 2.718499 37 H 5.621058 6.457011 7.293895 7.672471 7.171126 38 H 7.188969 7.816368 8.373333 8.753871 8.425427 39 H 9.205895 9.663640 9.977347 10.338676 10.160362 40 H 8.326155 8.617709 8.320859 8.282830 8.231540 41 H 5.995454 6.455640 6.289029 6.172959 5.936993 42 H 4.304845 5.236587 5.258579 4.252264 2.951996 43 H 4.680391 5.870077 6.284314 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050968 9.478685 10.911476 33 H 5.010425 6.458285 8.786853 8.609051 9.785818 34 H 2.952025 3.072499 4.321419 4.695990 6.030510 35 H 4.931579 5.375948 6.850093 6.427624 7.134284 36 H 1.084756 2.125642 4.475359 3.908028 4.940018 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759912 4.148451 6.475074 6.207046 7.351556 43 H 3.058295 4.074051 6.035942 6.088342 7.362413 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643402 12.776013 11.401628 33 H 11.073968 12.194312 12.174829 11.023076 9.775325 34 H 6.935564 8.212504 8.681266 7.985675 6.665650 35 H 8.198863 9.057287 8.981887 8.026229 7.048519 36 H 6.270953 7.330046 7.305109 6.205912 4.916723 37 H 2.911608 4.247175 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632112 9.740519 9.747856 8.641005 7.374913 43 H 8.488645 9.694625 9.918423 8.981475 7.667461 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461610 4.166459 0.000000 34 H 10.071501 5.609849 6.085928 0.000000 35 H 10.100598 8.019541 6.977617 4.187812 0.000000 36 H 8.619186 6.900444 4.881773 3.961066 5.186531 37 H 6.628318 9.737199 9.759490 5.031800 7.667894 38 H 4.579088 11.772756 11.295616 6.810899 8.526344 39 H 2.673641 14.052287 13.176600 8.979837 9.941912 40 H 2.673776 13.254813 11.196055 8.609104 8.220371 41 H 4.593491 10.782654 8.885049 6.287060 6.419878 42 H 11.050422 5.198708 2.576512 4.789809 6.249702 43 H 11.273936 4.796797 3.545873 4.768744 7.314371 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634301 2.242992 0.000000 39 H 8.333617 4.693494 2.450771 0.000000 40 H 6.514500 6.336644 4.950947 4.298020 0.000000 41 H 4.098002 4.790011 4.289971 4.949520 2.475315 42 H 2.495097 7.476496 8.882468 10.717462 8.887496 43 H 3.194805 6.906400 8.552395 10.579235 9.395654 41 42 43 41 H 0.000000 42 H 6.536386 0.000000 43 H 7.011013 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202515 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4398135328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000016 -0.000016 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2133 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2845 2666. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 0.000000126 -0.000000504 2 9 0.000000623 0.000001911 -0.000000460 3 9 0.000001210 -0.000000115 0.000000703 4 8 -0.000000425 0.000000015 -0.000000177 5 1 -0.000000389 0.000000092 -0.000000232 6 7 0.000000876 -0.000000137 0.000000502 7 7 0.000000031 -0.000000061 0.000000029 8 7 0.000000323 -0.000000372 0.000000302 9 7 -0.000000278 -0.000000249 -0.000000087 10 7 -0.000000582 -0.000000669 -0.000000357 11 6 0.000000370 0.000000058 0.000000141 12 6 0.000001006 -0.000000434 0.000000668 13 6 0.000000275 -0.000000676 0.000000484 14 6 -0.000000025 -0.000000220 0.000000067 15 6 0.000000616 0.000000379 0.000000060 16 6 0.000000330 0.000000879 -0.000000210 17 6 0.000000730 0.000001416 -0.000000206 18 6 0.000001323 0.000001213 0.000000129 19 6 0.000001544 0.000000701 0.000000463 20 6 0.000001165 0.000000363 0.000000306 21 6 0.000000121 -0.000000250 0.000000258 22 6 -0.000000288 -0.000000122 -0.000000123 23 6 -0.000001155 0.000000034 -0.000000553 24 6 -0.000000724 -0.000000160 -0.000000293 25 6 -0.000000710 -0.000000238 -0.000000252 26 6 -0.000001181 -0.000000136 -0.000000479 27 6 -0.000001134 -0.000000178 -0.000000475 28 6 -0.000000684 -0.000000378 -0.000000163 29 6 -0.000000261 -0.000000579 0.000000110 30 6 -0.000000246 -0.000000395 0.000000058 31 6 -0.000000757 -0.000000499 0.000000146 32 1 0.000000203 0.000000351 -0.000000053 33 1 0.000001228 -0.000000627 0.000000835 34 1 -0.000000101 0.000000917 -0.000000430 35 1 0.000001508 0.000001600 0.000000112 36 1 0.000000355 -0.000000548 0.000000392 37 1 -0.000001581 0.000000145 -0.000000808 38 1 -0.000001553 -0.000000021 -0.000000762 39 1 -0.000001517 -0.000000166 -0.000000671 40 1 0.000000128 -0.000000656 0.000000324 41 1 0.000000099 -0.000000493 0.000000243 42 1 0.000000593 -0.000000831 0.000000618 43 1 -0.000000093 -0.000000992 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000035 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 106 DE= 2.73D-12 DEPred=-8.88D-12 R=-3.07D-01 Trust test=-3.07D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00050 0.00189 0.00236 0.00335 0.00948 Eigenvalues --- 0.01215 0.01505 0.01545 0.01583 0.01826 Eigenvalues --- 0.01852 0.01939 0.01994 0.02049 0.02116 Eigenvalues --- 0.02134 0.02157 0.02172 0.02186 0.02218 Eigenvalues --- 0.02233 0.02236 0.02250 0.02254 0.02411 Eigenvalues --- 0.02449 0.02531 0.02590 0.02635 0.02735 Eigenvalues --- 0.02852 0.03740 0.04417 0.05306 0.05609 Eigenvalues --- 0.05716 0.05861 0.06557 0.06715 0.07110 Eigenvalues --- 0.07595 0.07958 0.09165 0.10151 0.12557 Eigenvalues --- 0.13027 0.14348 0.15820 0.15914 0.15930 Eigenvalues --- 0.15998 0.16003 0.16014 0.16025 0.16107 Eigenvalues --- 0.16724 0.17714 0.19688 0.20845 0.21351 Eigenvalues --- 0.22029 0.22462 0.22866 0.22937 0.23997 Eigenvalues --- 0.24285 0.24323 0.24412 0.24574 0.24994 Eigenvalues --- 0.25172 0.25609 0.26037 0.27213 0.28426 Eigenvalues --- 0.29370 0.29843 0.30717 0.31972 0.32358 Eigenvalues --- 0.33266 0.33875 0.34449 0.35023 0.35081 Eigenvalues --- 0.35274 0.35361 0.35402 0.35473 0.35487 Eigenvalues --- 0.35545 0.35620 0.35645 0.35828 0.35927 Eigenvalues --- 0.36005 0.36261 0.36829 0.40670 0.42249 Eigenvalues --- 0.42755 0.43255 0.44239 0.46043 0.46445 Eigenvalues --- 0.46872 0.47709 0.48317 0.49399 0.50190 Eigenvalues --- 0.51290 0.51639 0.52122 0.52969 0.53340 Eigenvalues --- 0.54335 0.56364 0.56841 0.59279 0.60833 Eigenvalues --- 0.65059 0.67560 1.36616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.10489777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27695 0.72305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96356 -0.00000 -0.00000 0.00000 -0.00000 2.96356 R22 2.77275 0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 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0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.361711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734408 5.275633 7.319846 2 9 0 -1.123709 7.877745 3.771902 3 9 0 3.834750 9.718651 3.963123 4 8 0 3.139283 5.677176 4.877664 5 1 0 3.376062 5.429666 3.957830 6 7 0 5.317185 7.407695 0.969231 7 7 0 4.494025 6.002641 2.518442 8 7 0 4.996595 7.113336 3.109818 9 7 0 2.017293 7.547421 8.471934 10 7 0 -0.449320 9.374756 15.437129 11 6 0 4.706614 6.229367 1.236545 12 6 0 5.477587 7.936981 2.169251 13 6 0 4.934301 7.259661 4.554750 14 6 0 3.530819 6.986911 5.059496 15 6 0 2.381029 8.044354 4.920945 16 6 0 1.044946 7.519983 4.567149 17 6 0 0.091345 8.347360 4.105485 18 6 0 0.283907 9.777825 4.192949 19 6 0 1.559335 10.217582 4.182294 20 6 0 2.589779 9.395658 4.384928 21 6 0 3.040269 7.614717 6.291614 22 6 0 2.291225 6.927552 7.363595 23 6 0 1.091166 5.481719 8.896180 24 6 0 1.333739 6.743514 9.357611 25 6 0 0.942741 7.293565 10.668701 26 6 0 0.245987 6.522731 11.606140 27 6 0 -0.114166 7.052547 12.832157 28 6 0 0.220549 8.374464 13.142566 29 6 0 0.916292 9.154809 12.215245 30 6 0 1.271314 8.614219 10.991342 31 6 0 -0.150180 8.927959 14.412059 32 1 0 4.411179 5.520654 0.476202 33 1 0 5.924881 8.892589 2.399257 34 1 0 0.837910 6.466507 4.696093 35 1 0 -0.579254 10.398133 4.428260 36 1 0 3.647465 8.419862 6.691301 37 1 0 0.581949 4.666757 9.388043 38 1 0 -0.021317 5.496628 11.382635 39 1 0 -0.653718 6.447296 13.551178 40 1 0 1.175537 10.179266 12.456097 41 1 0 1.810182 9.212302 10.267631 42 1 0 5.279384 8.256025 4.811007 43 1 0 5.595632 6.521783 5.015375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246687 0.000000 3 F 5.951423 5.292619 0.000000 4 O 2.845903 4.923242 4.201616 0.000000 5 H 3.744583 5.125973 4.313446 0.981540 0.000000 6 N 7.596860 7.039960 4.062206 4.797270 4.075817 7 N 5.585472 6.053603 4.041098 2.739924 1.910492 8 N 5.634123 6.203289 2.977529 2.938952 2.485959 9 N 2.562880 5.662624 5.324168 4.204219 5.168005 10 N 9.352100 11.780211 12.252523 11.749573 12.726807 11 C 6.837409 6.567941 4.513256 4.002398 3.132935 12 C 6.900927 6.793314 3.015169 4.232007 3.728545 13 C 4.671342 6.139574 2.757837 2.414668 2.476551 14 C 3.356299 4.910816 2.959190 1.379046 1.913800 15 C 3.720035 3.692052 2.415367 2.486031 2.958762 16 C 3.617984 2.337407 3.603054 2.806885 3.189796 17 C 4.739966 1.344683 3.989209 4.125054 4.395919 18 C 5.670200 2.401867 3.558765 5.043543 5.340711 19 C 5.856428 3.583571 2.339762 4.857475 5.125917 20 C 5.130303 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874099 3.237223 2.400650 3.214616 22 C 1.743788 5.046276 4.662179 2.909037 3.875535 23 C 1.714952 6.074934 7.057895 4.514582 5.441577 24 C 2.543167 6.206905 6.648834 4.946412 5.920720 25 C 3.989188 7.223386 7.694772 6.401064 7.377734 26 C 4.705632 8.067677 9.028224 7.372823 8.335995 27 C 6.079493 9.153597 10.067860 8.703478 9.673113 28 C 6.767466 9.479615 9.956478 9.170768 10.148324 29 C 6.299385 8.779665 8.771136 8.418771 9.386802 30 C 4.984024 7.641913 7.562197 7.035097 8.002602 31 C 8.196991 10.736091 11.210938 10.596832 11.574254 32 H 7.352591 6.859483 5.487629 4.584222 3.633384 33 H 7.406391 7.252357 2.738011 4.923508 4.573561 34 H 3.017610 2.587213 4.482715 2.439740 2.839417 35 H 6.320942 2.660750 4.490154 6.026352 6.368006 36 H 3.733769 5.619687 3.027356 3.327138 4.060393 37 H 2.444654 6.690347 8.095190 5.282464 6.154374 38 H 4.431440 8.050356 9.367170 7.234406 8.165439 39 H 6.775356 9.894509 11.080564 9.497883 10.455000 40 H 7.123134 9.273552 8.911464 9.030934 9.981060 41 H 4.918592 7.251430 6.640939 6.581441 7.521562 42 H 5.267244 6.497879 2.223769 3.351855 3.512670 43 H 4.666105 6.966664 3.798408 2.601149 2.690281 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197522 6.630582 6.149550 0.000000 10 N 15.698471 14.237286 13.665088 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200640 14.602467 13 C 3.608941 2.433206 1.453658 4.892451 12.324089 14 C 4.483127 2.890244 2.442484 3.774873 11.368315 15 C 4.964110 3.795439 3.314839 3.603994 10.971371 16 C 5.586560 4.289017 4.231395 4.024123 11.127870 17 C 6.166722 5.234501 5.155157 4.838911 11.390963 18 C 6.429911 5.897548 5.521059 5.127284 11.275269 19 C 5.686886 5.398753 4.754083 5.073510 11.463698 20 C 4.801846 4.315378 3.553542 4.521873 11.462448 21 C 5.792665 4.353047 3.768610 2.409316 9.945623 22 C 7.090477 5.402157 5.044617 1.299112 8.870251 23 C 9.187227 7.247506 7.169137 2.303219 7.766135 24 C 9.309882 7.570372 7.251772 1.377656 6.860268 25 C 10.640888 8.983586 8.579214 2.458635 5.385824 26 C 11.817108 10.045027 9.752158 3.743095 4.826384 27 C 13.052000 11.345062 10.983963 4.878479 3.505833 28 C 13.232552 11.694450 11.182893 5.072188 2.591202 29 C 12.202175 10.805754 10.184561 4.219985 3.506254 30 C 10.875085 9.433782 8.845835 2.835835 4.827424 31 C 14.591535 13.099017 12.550809 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195923 33 H 2.149227 3.226973 2.128933 7.345483 14.520641 34 H 5.902478 4.280714 4.497701 4.100768 11.201997 35 H 7.461608 6.978962 6.604413 5.587478 11.057096 36 H 6.046034 4.896159 4.044031 2.566957 9.704895 37 H 10.040498 8.017502 8.055492 3.346295 7.734353 38 H 11.857097 9.960837 9.809826 4.102908 5.626899 39 H 13.959922 12.182702 11.890822 5.843226 3.488354 40 H 12.521300 11.278899 10.552410 4.848579 3.489118 41 H 10.100292 8.806524 8.111299 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954366 12.123699 43 H 4.151343 2.778079 2.083249 5.079788 12.381190 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611933 1.516220 0.000000 15 C 4.719886 4.143914 2.696115 1.568246 0.000000 16 C 5.115313 5.056888 3.898077 2.589621 1.478261 17 C 5.832445 5.738381 4.983889 3.819808 2.449376 18 C 6.394702 5.870125 5.300774 4.368356 2.816526 19 C 5.872705 4.960462 4.503156 3.885031 2.437972 20 C 4.941529 3.921275 3.176177 2.672575 1.468644 21 C 5.499966 4.799818 2.594247 1.467274 1.580480 22 C 6.622863 6.176817 3.871144 2.617057 2.687350 23 C 8.502967 8.397653 6.064551 4.789327 4.902380 24 C 8.808652 8.382623 6.024776 4.833239 4.740570 25 C 10.211014 9.655023 7.301650 6.185092 5.972357 26 C 11.292110 10.882308 8.499733 7.339219 7.180917 27 C 12.584743 12.072593 9.697700 8.585131 8.354457 28 C 12.902696 12.175446 9.859657 8.844162 8.507156 29 C 11.977337 11.100023 8.855459 7.920875 7.522325 30 C 10.613429 9.796973 7.528746 6.552884 6.197252 31 C 14.299127 13.510743 11.216136 10.236594 9.862506 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054628 4.431399 34 H 5.195342 5.483961 4.174864 2.766702 2.218417 35 H 7.450239 6.917060 6.345494 5.378437 3.813960 36 H 5.972807 4.902189 2.750793 2.174797 2.208852 37 H 9.268308 9.315181 7.001917 5.728461 5.882160 38 H 11.217548 11.003623 8.618958 7.404100 7.349531 39 H 13.432455 13.013852 10.621752 9.482099 9.286614 40 H 12.407601 11.373421 9.224082 8.393342 7.923988 41 H 9.942219 8.981095 6.797789 5.919258 5.502455 42 H 4.148757 2.668323 1.085122 2.174828 2.908153 43 H 3.892996 3.180745 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743271 4.084233 3.662964 2.647668 22 C 3.118381 4.179786 4.712365 4.634721 3.879838 23 C 4.785098 5.671181 6.420947 6.698380 6.157609 24 C 4.861567 5.630337 6.081359 6.237303 5.774000 25 C 6.106607 6.701579 6.967135 7.141676 6.827688 26 C 7.154037 7.720947 8.096448 8.395850 8.117449 27 C 8.358971 8.824601 9.067608 9.361527 9.173721 28 C 8.657226 9.038046 9.059199 9.245318 9.129749 29 C 7.821929 8.191503 8.071263 8.128425 8.010769 30 C 6.520648 6.991321 6.967574 7.001204 6.781865 31 C 10.016636 10.325740 10.263572 10.451491 10.405262 32 H 5.662569 6.310541 6.998006 6.627916 5.797525 33 H 5.513399 6.102346 5.985111 4.898247 3.913933 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397464 4.404469 3.726554 2.718498 37 H 5.621057 6.457008 7.293891 7.672468 7.171126 38 H 7.189001 7.816411 8.373374 8.753900 8.425447 39 H 9.205916 9.663668 9.977375 10.338697 10.160376 40 H 8.326125 8.617661 8.320804 8.282789 8.231518 41 H 5.995417 6.455584 6.288966 6.172912 5.936967 42 H 4.304845 5.236588 5.258579 4.252265 2.951996 43 H 4.680391 5.870077 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050969 9.478684 10.911476 33 H 5.010428 6.458288 8.786855 8.609053 9.785821 34 H 2.952026 3.072500 4.321420 4.695991 6.030510 35 H 4.931576 5.375944 6.850089 6.427618 7.134276 36 H 1.084756 2.125642 4.475358 3.908027 4.940018 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759912 4.148451 6.475074 6.207045 7.351556 43 H 3.058296 4.074052 6.035942 6.088343 7.362414 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247456 13.643401 12.776010 11.401626 33 H 11.073967 12.194312 12.174832 11.023081 9.775331 34 H 6.935581 8.212517 8.681264 7.985659 6.665633 35 H 8.198885 9.057303 8.981873 8.026184 7.048474 36 H 6.270949 7.330043 7.305110 6.205917 4.916729 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632105 9.740513 9.747857 8.641014 7.374922 43 H 8.488633 9.694617 9.918427 8.981491 7.667477 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461613 4.166459 0.000000 34 H 10.071498 5.609846 6.085935 0.000000 35 H 10.100582 8.019538 6.977628 4.187812 0.000000 36 H 8.619187 6.900443 4.881776 3.961066 5.186527 37 H 6.628318 9.737200 9.759493 5.031800 7.667888 38 H 4.579088 11.772760 11.295613 6.810931 8.526392 39 H 2.673641 14.052290 13.176599 8.979858 9.941945 40 H 2.673776 13.254808 11.196064 8.609079 8.220302 41 H 4.593491 10.782649 8.885058 6.287029 6.419801 42 H 11.050424 5.198708 2.576512 4.789809 6.249701 43 H 11.273940 4.796799 3.545870 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242992 0.000000 39 H 8.333613 4.693494 2.450771 0.000000 40 H 6.514508 6.336644 4.950947 4.298020 0.000000 41 H 4.098012 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882454 10.717453 8.887510 43 H 3.194806 6.906401 8.552372 10.579219 9.395679 41 42 43 41 H 0.000000 42 H 6.536404 0.000000 43 H 7.011042 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202517 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4399898139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000028 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1844 1191. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 -0.000000013 -0.000000509 2 9 0.000000633 0.000001910 -0.000000461 3 9 0.000001441 -0.000000073 0.000000627 4 8 -0.000000442 0.000000006 -0.000000224 5 1 -0.000000375 0.000000071 -0.000000219 6 7 0.000000909 -0.000000069 0.000000315 7 7 0.000000151 0.000000028 0.000000089 8 7 0.000000352 -0.000000449 0.000000297 9 7 -0.000000372 -0.000000279 0.000000072 10 7 -0.000000621 -0.000000706 -0.000000261 11 6 0.000000305 -0.000000030 0.000000237 12 6 0.000000902 -0.000000440 0.000000804 13 6 0.000000296 -0.000000636 0.000000313 14 6 0.000000028 -0.000000278 0.000000081 15 6 0.000000580 0.000000249 0.000000185 16 6 0.000000286 0.000000901 -0.000000217 17 6 0.000000763 0.000001421 -0.000000200 18 6 0.000001356 0.000001294 0.000000137 19 6 0.000001324 0.000000741 0.000000394 20 6 0.000001060 0.000000363 0.000000425 21 6 0.000000143 -0.000000196 0.000000099 22 6 -0.000000346 -0.000000095 -0.000000048 23 6 -0.000001109 0.000000115 -0.000000525 24 6 -0.000000718 -0.000000091 -0.000000348 25 6 -0.000000730 -0.000000254 -0.000000253 26 6 -0.000001139 -0.000000097 -0.000000641 27 6 -0.000001265 -0.000000457 -0.000000563 28 6 -0.000000662 -0.000000515 -0.000000306 29 6 -0.000000044 -0.000000394 -0.000000064 30 6 -0.000000232 -0.000000551 0.000000009 31 6 -0.000000804 -0.000000224 0.000000437 32 1 0.000000215 0.000000345 -0.000000061 33 1 0.000001238 -0.000000610 0.000000839 34 1 -0.000000088 0.000000932 -0.000000424 35 1 0.000001552 0.000001549 0.000000100 36 1 0.000000383 -0.000000541 0.000000415 37 1 -0.000001555 0.000000161 -0.000000831 38 1 -0.000001617 0.000000049 -0.000000759 39 1 -0.000001602 -0.000000132 -0.000000654 40 1 0.000000188 -0.000000660 0.000000397 41 1 0.000000148 -0.000000523 0.000000308 42 1 0.000000597 -0.000000838 0.000000635 43 1 -0.000000131 -0.000000986 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000660 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 0.000000079 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 107 DE= 3.91D-11 DEPred=-1.36D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00013 0.00208 0.00316 0.00419 0.00977 Eigenvalues --- 0.01222 0.01537 0.01564 0.01596 0.01826 Eigenvalues --- 0.01854 0.01939 0.01997 0.02053 0.02116 Eigenvalues --- 0.02135 0.02170 0.02184 0.02187 0.02219 Eigenvalues --- 0.02234 0.02237 0.02250 0.02261 0.02417 Eigenvalues --- 0.02468 0.02537 0.02591 0.02635 0.02727 Eigenvalues --- 0.02956 0.03748 0.04256 0.05350 0.05611 Eigenvalues --- 0.05713 0.05883 0.06565 0.06732 0.07123 Eigenvalues --- 0.07533 0.08045 0.09174 0.10230 0.12596 Eigenvalues --- 0.13057 0.14512 0.15848 0.15918 0.15928 Eigenvalues --- 0.15997 0.16003 0.16016 0.16044 0.16112 Eigenvalues --- 0.16788 0.17730 0.19791 0.20977 0.21409 Eigenvalues --- 0.22022 0.22609 0.22863 0.22928 0.23979 Eigenvalues --- 0.24296 0.24330 0.24444 0.24641 0.24994 Eigenvalues --- 0.25173 0.25617 0.26075 0.27299 0.28436 Eigenvalues --- 0.29386 0.29888 0.30862 0.32037 0.32415 Eigenvalues --- 0.33265 0.33914 0.34469 0.35022 0.35083 Eigenvalues --- 0.35289 0.35357 0.35401 0.35475 0.35483 Eigenvalues --- 0.35572 0.35617 0.35666 0.35819 0.35928 Eigenvalues --- 0.36007 0.36260 0.36802 0.40779 0.42294 Eigenvalues --- 0.42759 0.43520 0.44474 0.46040 0.46490 Eigenvalues --- 0.46862 0.47633 0.48339 0.49488 0.50243 Eigenvalues --- 0.51271 0.51789 0.52155 0.53227 0.53332 Eigenvalues --- 0.54333 0.56369 0.56783 0.59266 0.60856 Eigenvalues --- 0.65059 0.67565 1.38722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.51043328D-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: 0.15063 0.84937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.816758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734435 5.275625 7.319854 2 9 0 -1.123716 7.877735 3.771932 3 9 0 3.834740 9.718650 3.963110 4 8 0 3.139291 5.677175 4.877664 5 1 0 3.376065 5.429666 3.957828 6 7 0 5.317185 7.407697 0.969224 7 7 0 4.494017 6.002648 2.518435 8 7 0 4.996592 7.113340 3.109810 9 7 0 2.017299 7.547421 8.471933 10 7 0 -0.449341 9.374764 15.437117 11 6 0 4.706607 6.229372 1.236538 12 6 0 5.477589 7.936982 2.169243 13 6 0 4.934303 7.259666 4.554743 14 6 0 3.530823 6.986912 5.059494 15 6 0 2.381031 8.044350 4.920948 16 6 0 1.044946 7.519976 4.567160 17 6 0 0.091340 8.347352 4.105505 18 6 0 0.283899 9.777817 4.192970 19 6 0 1.559325 10.217576 4.182304 20 6 0 2.589774 9.395655 4.384928 21 6 0 3.040277 7.614716 6.291614 22 6 0 2.291238 6.927549 7.363598 23 6 0 1.091189 5.481713 8.896187 24 6 0 1.333749 6.743512 9.357613 25 6 0 0.942744 7.293566 10.668698 26 6 0 0.245959 6.522742 11.606124 27 6 0 -0.114199 7.052560 12.832139 28 6 0 0.220540 8.374469 13.142559 29 6 0 0.916312 9.154803 12.215251 30 6 0 1.271339 8.614212 10.991350 31 6 0 -0.150196 8.927966 14.412049 32 1 0 4.411169 5.520661 0.476195 33 1 0 5.924888 8.892588 2.399249 34 1 0 0.837914 6.466500 4.696104 35 1 0 -0.579261 10.398123 4.428292 36 1 0 3.647473 8.419862 6.691299 37 1 0 0.581981 4.666748 9.388054 38 1 0 -0.021366 5.496647 11.382609 39 1 0 -0.653776 6.447318 13.551148 40 1 0 1.175574 10.179253 12.456112 41 1 0 1.810230 9.212286 10.267649 42 1 0 5.279383 8.256031 4.810998 43 1 0 5.595638 6.521791 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246690 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125976 4.313443 0.981540 0.000000 6 N 7.596863 7.039980 4.062204 4.797274 4.075820 7 N 5.585470 6.053605 4.041090 2.739923 1.910491 8 N 5.634122 6.203296 2.977526 2.938953 2.485961 9 N 2.562880 5.662605 5.324173 4.204219 5.168005 10 N 9.352100 11.780171 12.252528 11.749574 12.726806 11 C 6.837410 6.567952 4.513248 4.002400 3.132937 12 C 6.900929 6.793332 3.015171 4.232010 3.728549 13 C 4.671339 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910816 2.959192 1.379047 1.913800 15 C 3.720037 3.692052 2.415368 2.486031 2.958761 16 C 3.617988 2.337407 3.603053 2.806886 3.189796 17 C 4.739969 1.344683 3.989208 4.125055 4.395921 18 C 5.670202 2.401868 3.558765 5.043544 5.340711 19 C 5.856429 3.583570 2.339762 4.857474 5.125916 20 C 5.130306 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237228 2.400650 3.214615 22 C 1.743788 5.046269 4.662184 2.909037 3.875535 23 C 1.714952 6.074925 7.057900 4.514582 5.441576 24 C 2.543167 6.206885 6.648839 4.946412 5.920719 25 C 3.989188 7.223358 7.694777 6.401064 7.377733 26 C 4.705632 8.067626 9.028224 7.372823 8.335994 27 C 6.079492 9.153545 10.067861 8.703479 9.673113 28 C 6.767466 9.479579 9.956483 9.170768 10.148324 29 C 6.299385 8.779650 8.771144 8.418771 9.386802 30 C 4.984024 7.641904 7.562207 7.035096 8.002601 31 C 8.196991 10.736053 11.210942 10.596833 11.574254 32 H 7.352593 6.859492 5.487619 4.584223 3.633386 33 H 7.406394 7.252379 2.738021 4.923512 4.573565 34 H 3.017614 2.587213 4.482714 2.439740 2.839416 35 H 6.320942 2.660751 4.490154 6.026352 6.368006 36 H 3.733768 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690341 8.095194 5.282463 6.154372 38 H 4.431440 8.050289 9.367167 7.234407 8.165438 39 H 6.775355 9.894444 11.080563 9.497884 10.455000 40 H 7.123134 9.273549 8.911476 9.030933 9.981060 41 H 4.918591 7.251442 6.640953 6.581440 7.521562 42 H 5.267242 6.497880 2.223772 3.351856 3.512671 43 H 4.666100 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630581 6.149551 0.000000 10 N 15.698475 14.237286 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602473 13 C 3.608941 2.433207 1.453658 4.892453 12.324096 14 C 4.483130 2.890242 2.442484 3.774873 11.368316 15 C 4.964116 3.795435 3.314839 3.603989 10.971364 16 C 5.586571 4.289015 4.231398 4.024112 11.127853 17 C 6.166739 5.234501 5.155162 4.838895 11.390933 18 C 6.429928 5.897547 5.521064 5.127267 11.275235 19 C 5.686898 5.398750 4.754085 5.073498 11.463677 20 C 4.801852 4.315372 3.553542 4.521870 11.462440 21 C 5.792668 4.353046 3.768610 2.409316 9.945623 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247505 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983585 8.579217 2.458635 5.385824 26 C 11.817111 10.045028 9.752162 3.743095 4.826384 27 C 13.052004 11.345063 10.983968 4.878479 3.505833 28 C 13.232555 11.694450 11.182896 5.072188 2.591202 29 C 12.202179 10.805752 10.184562 4.219985 3.506254 30 C 10.875089 9.433780 8.845835 2.835835 4.827424 31 C 14.591539 13.099018 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128933 7.345490 14.520651 34 H 5.902487 4.280711 4.497703 4.100759 11.201981 35 H 7.461627 6.978962 6.604418 5.587456 11.057051 36 H 6.046036 4.896157 4.044031 2.566960 9.704899 37 H 10.040501 8.017501 8.055492 3.346295 7.734352 38 H 11.857100 9.960838 9.809831 4.102908 5.626899 39 H 13.959926 12.182704 11.890828 5.843226 3.488354 40 H 12.521304 11.278897 10.552410 4.848579 3.489118 41 H 10.100296 8.806521 8.111297 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954369 12.123707 43 H 4.151341 2.778083 2.083250 5.079792 12.381201 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611936 1.516220 0.000000 15 C 4.719886 4.143921 2.696114 1.568245 0.000000 16 C 5.115317 5.056899 3.898078 2.589621 1.478262 17 C 5.832453 5.738397 4.983891 3.819809 2.449376 18 C 6.394709 5.870142 5.300775 4.368356 2.816526 19 C 5.872708 4.960476 4.503156 3.885030 2.437971 20 C 4.941527 3.921284 3.176177 2.672575 1.468644 21 C 5.499967 4.799822 2.594247 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617057 2.687349 23 C 8.502968 8.397656 6.064550 4.789326 4.902379 24 C 8.808653 8.382627 6.024778 4.833239 4.740567 25 C 10.211015 9.655027 7.301654 6.185092 5.972352 26 C 11.292111 10.882314 8.499741 7.339220 7.180905 27 C 12.584744 12.072599 9.697708 8.585133 8.354446 28 C 12.902696 12.175452 9.859662 8.844163 8.507149 29 C 11.977338 11.100027 8.855460 7.920876 7.522324 30 C 10.613430 9.796977 7.528746 6.552884 6.197253 31 C 14.299127 13.510748 11.216142 10.236595 9.862499 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195345 5.483970 4.174864 2.766702 2.218418 35 H 7.450248 6.917077 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268309 9.315183 7.001916 5.728461 5.882161 38 H 11.217547 11.003629 8.618970 7.404101 7.349515 39 H 13.432455 13.013858 10.621763 9.482100 9.286599 40 H 12.407602 11.373424 9.224081 8.393342 7.923991 41 H 9.942221 8.981097 6.797783 5.919258 5.502464 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662962 2.647669 22 C 3.118378 4.179780 4.712358 4.634717 3.879838 23 C 4.785094 5.671174 6.420940 6.698375 6.157609 24 C 4.861557 5.630321 6.081342 6.237292 5.773997 25 C 6.106593 6.701557 6.967111 7.141661 6.827683 26 C 7.154011 7.720906 8.096406 8.395822 8.117436 27 C 8.358946 8.824561 9.067565 9.361498 9.173709 28 C 8.657209 9.038018 9.059169 9.245299 9.129742 29 C 7.821924 8.191491 8.071250 8.128418 8.010770 30 C 6.520646 6.991315 6.967567 7.001201 6.781868 31 C 10.016619 10.325711 10.263540 10.451471 10.405255 32 H 5.662571 6.310547 6.998011 6.627916 5.797522 33 H 5.513414 6.102366 5.985133 4.898267 3.913947 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477774 4.397462 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293886 7.672465 7.171127 38 H 7.188965 7.816358 8.373321 8.753864 8.425429 39 H 9.205884 9.663618 9.977322 10.338661 10.160359 40 H 8.326127 8.617660 8.320802 8.282791 8.231524 41 H 5.995428 6.455596 6.288977 6.172924 5.936979 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342327 9.050969 9.478684 10.911475 33 H 5.010433 6.458293 8.786860 8.609059 9.785828 34 H 2.952026 3.072497 4.321417 4.695982 6.030498 35 H 4.931570 5.375934 6.850078 6.427596 7.134245 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064184 4.650132 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148450 6.475073 6.207048 7.351560 43 H 3.058295 4.074051 6.035942 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776010 11.401626 33 H 11.073976 12.194321 12.174840 11.023088 9.775337 34 H 6.935557 8.212493 8.681249 7.985655 6.665632 35 H 8.198831 9.057246 8.981832 8.026164 7.048461 36 H 6.270954 7.330048 7.305114 6.205918 4.916729 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632114 9.740522 9.747863 8.641015 7.374921 43 H 8.488649 9.694632 9.918436 8.981491 7.667475 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461622 4.166458 0.000000 34 H 10.071483 5.609848 6.085947 0.000000 35 H 10.100538 8.019545 6.977651 4.187812 0.000000 36 H 8.619191 6.900443 4.881780 3.961066 5.186521 37 H 6.628317 9.737201 9.759496 5.031799 7.667880 38 H 4.579089 11.772757 11.295623 6.810897 8.526326 39 H 2.673641 14.052287 13.176609 8.979828 9.941877 40 H 2.673776 13.254809 11.196070 8.609081 8.220295 41 H 4.593491 10.782651 8.885063 6.287039 6.419811 42 H 11.050431 5.198708 2.576512 4.789809 6.249699 43 H 11.273950 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634301 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514508 6.336643 4.950947 4.298020 0.000000 41 H 4.098009 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882466 10.717465 8.887508 43 H 3.194804 6.906399 8.552394 10.579240 9.395674 41 42 43 41 H 0.000000 42 H 6.536398 0.000000 43 H 7.011031 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402404822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2313 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3000 2913. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000981 0.000000073 -0.000000513 2 9 0.000000627 0.000001928 -0.000000472 3 9 0.000001233 -0.000000141 0.000000685 4 8 -0.000000417 0.000000014 -0.000000297 5 1 -0.000000394 0.000000081 -0.000000188 6 7 0.000000874 -0.000000087 0.000000501 7 7 0.000000032 -0.000000133 0.000000101 8 7 0.000000475 -0.000000389 0.000000414 9 7 -0.000000240 -0.000000209 -0.000000019 10 7 -0.000000717 -0.000000506 0.000000148 11 6 0.000000401 0.000000106 0.000000138 12 6 0.000000868 -0.000000402 0.000000492 13 6 0.000000242 -0.000000623 0.000000365 14 6 0.000000070 -0.000000252 0.000000119 15 6 0.000000480 0.000000415 0.000000084 16 6 0.000000394 0.000000899 -0.000000157 17 6 0.000000681 0.000001252 -0.000000179 18 6 0.000001254 0.000001307 0.000000095 19 6 0.000001637 0.000000819 0.000000391 20 6 0.000001188 0.000000246 0.000000463 21 6 0.000000127 -0.000000204 0.000000127 22 6 -0.000000394 -0.000000178 -0.000000112 23 6 -0.000001173 0.000000037 -0.000000629 24 6 -0.000000734 -0.000000139 -0.000000271 25 6 -0.000000720 -0.000000217 -0.000000251 26 6 -0.000001182 -0.000000158 -0.000000512 27 6 -0.000001175 -0.000000235 -0.000000431 28 6 -0.000000684 -0.000000444 -0.000000174 29 6 -0.000000240 -0.000000487 0.000000109 30 6 -0.000000250 -0.000000435 0.000000046 31 6 -0.000000621 -0.000000604 -0.000000339 32 1 0.000000207 0.000000332 -0.000000018 33 1 0.000001250 -0.000000647 0.000000878 34 1 -0.000000091 0.000000967 -0.000000436 35 1 0.000001490 0.000001575 0.000000102 36 1 0.000000367 -0.000000553 0.000000407 37 1 -0.000001551 0.000000165 -0.000000818 38 1 -0.000001533 0.000000026 -0.000000741 39 1 -0.000001505 -0.000000148 -0.000000671 40 1 0.000000132 -0.000000680 0.000000337 41 1 0.000000099 -0.000000508 0.000000250 42 1 0.000000599 -0.000000847 0.000000630 43 1 -0.000000125 -0.000001016 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000028 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 108 DE= -1.82D-11 DEPred=-3.82D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00016 0.00214 0.00270 0.00362 0.00887 Eigenvalues --- 0.01247 0.01447 0.01555 0.01587 0.01826 Eigenvalues --- 0.01853 0.01939 0.01997 0.02047 0.02115 Eigenvalues --- 0.02130 0.02148 0.02171 0.02186 0.02218 Eigenvalues --- 0.02233 0.02237 0.02250 0.02263 0.02402 Eigenvalues --- 0.02454 0.02533 0.02587 0.02632 0.02727 Eigenvalues --- 0.02865 0.03775 0.04486 0.05337 0.05622 Eigenvalues --- 0.05726 0.05863 0.06595 0.06734 0.07085 Eigenvalues --- 0.07475 0.07868 0.09175 0.10259 0.12660 Eigenvalues --- 0.13022 0.14415 0.15765 0.15903 0.15930 Eigenvalues --- 0.15998 0.16003 0.16017 0.16031 0.16114 Eigenvalues --- 0.16706 0.17732 0.19703 0.20876 0.21406 Eigenvalues --- 0.22011 0.22304 0.22909 0.22934 0.23976 Eigenvalues --- 0.24297 0.24344 0.24405 0.24548 0.24995 Eigenvalues --- 0.25172 0.25617 0.26046 0.27248 0.28406 Eigenvalues --- 0.29414 0.29943 0.30721 0.32009 0.32333 Eigenvalues --- 0.33220 0.33845 0.34474 0.35027 0.35086 Eigenvalues --- 0.35272 0.35358 0.35400 0.35473 0.35492 Eigenvalues --- 0.35520 0.35618 0.35650 0.35825 0.35927 Eigenvalues --- 0.36002 0.36255 0.36753 0.40687 0.42218 Eigenvalues --- 0.42754 0.43317 0.44091 0.46046 0.46578 Eigenvalues --- 0.46941 0.48036 0.48355 0.49549 0.50123 Eigenvalues --- 0.51334 0.51622 0.52332 0.52672 0.53388 Eigenvalues --- 0.54370 0.56345 0.56811 0.59274 0.60828 Eigenvalues --- 0.65084 0.67269 1.37945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.62619494D-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: 0.84073 0.15927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.995321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734436 5.275625 7.319855 2 9 0 -1.123715 7.877740 3.771933 3 9 0 3.834744 9.718649 3.963113 4 8 0 3.139289 5.677175 4.877663 5 1 0 3.376064 5.429666 3.957827 6 7 0 5.317179 7.407698 0.969223 7 7 0 4.494018 6.002645 2.518435 8 7 0 4.996592 7.113338 3.109810 9 7 0 2.017299 7.547420 8.471934 10 7 0 -0.449345 9.374764 15.437116 11 6 0 4.706606 6.229370 1.236538 12 6 0 5.477585 7.936982 2.169242 13 6 0 4.934303 7.259664 4.554742 14 6 0 3.530823 6.986911 5.059494 15 6 0 2.381032 8.044352 4.920949 16 6 0 1.044946 7.519979 4.567162 17 6 0 0.091342 8.347356 4.105506 18 6 0 0.283903 9.777821 4.192970 19 6 0 1.559330 10.217578 4.182305 20 6 0 2.589777 9.395656 4.384930 21 6 0 3.040279 7.614715 6.291615 22 6 0 2.291239 6.927549 7.363598 23 6 0 1.091189 5.481713 8.896187 24 6 0 1.333750 6.743512 9.357613 25 6 0 0.942744 7.293566 10.668698 26 6 0 0.245965 6.522740 11.606126 27 6 0 -0.114195 7.052558 12.832141 28 6 0 0.220538 8.374469 13.142558 29 6 0 0.916305 9.154805 12.215247 30 6 0 1.271333 8.614213 10.991348 31 6 0 -0.150199 8.927966 14.412048 32 1 0 4.411168 5.520659 0.476195 33 1 0 5.924881 8.892589 2.399248 34 1 0 0.837913 6.466503 4.696107 35 1 0 -0.579257 10.398128 4.428290 36 1 0 3.647476 8.419860 6.691300 37 1 0 0.581981 4.666748 9.388054 38 1 0 -0.021355 5.496643 11.382614 39 1 0 -0.653767 6.447314 13.551152 40 1 0 1.175562 10.179257 12.456107 41 1 0 1.810220 9.212290 10.267645 42 1 0 5.279385 8.256028 4.810998 43 1 0 5.595638 6.521788 5.015365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246692 0.000000 3 F 5.951426 5.292618 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744583 5.125977 4.313443 0.981540 0.000000 6 N 7.596861 7.039974 4.062202 4.797272 4.075818 7 N 5.585471 6.053608 4.041092 2.739923 1.910491 8 N 5.634122 6.203295 2.977526 2.938952 2.485959 9 N 2.562880 5.662604 5.324172 4.204219 5.168006 10 N 9.352100 11.780168 12.252527 11.749575 12.726807 11 C 6.837409 6.567952 4.513249 4.002398 3.132935 12 C 6.900927 6.793326 3.015168 4.232008 3.728546 13 C 4.671339 6.139576 2.757837 2.414668 2.476551 14 C 3.356298 4.910816 2.959191 1.379046 1.913800 15 C 3.720038 3.692052 2.415368 2.486031 2.958762 16 C 3.617989 2.337407 3.603053 2.806886 3.189798 17 C 4.739971 1.344683 3.989208 4.125055 4.395922 18 C 5.670205 2.401868 3.558765 5.043543 5.340712 19 C 5.856431 3.583571 2.339761 4.857474 5.125916 20 C 5.130307 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237227 2.400651 3.214616 22 C 1.743788 5.046269 4.662183 2.909037 3.875535 23 C 1.714952 6.074926 7.057899 4.514582 5.441576 24 C 2.543167 6.206885 6.648838 4.946412 5.920720 25 C 3.989188 7.223357 7.694776 6.401064 7.377734 26 C 4.705632 8.067629 9.028224 7.372824 8.335995 27 C 6.079492 9.153547 10.067861 8.703479 9.673114 28 C 6.767466 9.479576 9.956481 9.170769 10.148325 29 C 6.299385 8.779643 8.771142 8.418772 9.386803 30 C 4.984024 7.641897 7.562205 7.035097 8.002602 31 C 8.196991 10.736049 11.210941 10.596833 11.574255 32 H 7.352592 6.859493 5.487621 4.584222 3.633384 33 H 7.406391 7.252371 2.738014 4.923510 4.573562 34 H 3.017614 2.587213 4.482714 2.439740 2.839419 35 H 6.320947 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619685 3.027363 3.327139 4.060394 37 H 2.444654 6.690342 8.095194 5.282463 6.154373 38 H 4.431440 8.050297 9.367168 7.234407 8.165439 39 H 6.775356 9.894448 11.080563 9.497885 10.455001 40 H 7.123134 9.273539 8.911473 9.030934 9.981061 41 H 4.918591 7.251432 6.640950 6.581441 7.521563 42 H 5.267241 6.497880 2.223771 3.351856 3.512670 43 H 4.666099 6.966666 3.798408 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149551 0.000000 10 N 15.698474 14.237287 13.665092 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602472 13 C 3.608941 2.433207 1.453658 4.892454 12.324097 14 C 4.483129 2.890243 2.442484 3.774874 11.368317 15 C 4.964114 3.795438 3.314840 3.603988 10.971363 16 C 5.586568 4.289019 4.231398 4.024111 11.127850 17 C 6.166734 5.234503 5.155161 4.838895 11.390930 18 C 6.429922 5.897550 5.521063 5.127268 11.275235 19 C 5.686893 5.398752 4.754085 5.073500 11.463677 20 C 4.801849 4.315375 3.553542 4.521870 11.462439 21 C 5.792667 4.353047 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579217 2.458635 5.385824 26 C 11.817110 10.045028 9.752162 3.743095 4.826384 27 C 13.052002 11.345064 10.983968 4.878479 3.505833 28 C 13.232554 11.694451 11.182897 5.072188 2.591202 29 C 12.202178 10.805754 10.184563 4.219985 3.506254 30 C 10.875088 9.433782 8.845836 2.835835 4.827425 31 C 14.591538 13.099019 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345488 14.520649 34 H 5.902486 4.280715 4.497704 4.100756 11.201977 35 H 7.461620 6.978964 6.604417 5.587459 11.057052 36 H 6.046035 4.896158 4.044031 2.566960 9.704900 37 H 10.040499 8.017501 8.055491 3.346295 7.734352 38 H 11.857098 9.960838 9.809831 4.102908 5.626899 39 H 13.959924 12.182704 11.890827 5.843226 3.488354 40 H 12.521303 11.278899 10.552411 4.848579 3.489119 41 H 10.100295 8.806523 8.111299 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123708 43 H 4.151342 2.778081 2.083249 5.079793 12.381203 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143918 2.696115 1.568246 0.000000 16 C 5.115318 5.056895 3.898078 2.589621 1.478262 17 C 5.832453 5.738392 4.983890 3.819809 2.449376 18 C 6.394708 5.870135 5.300775 4.368356 2.816526 19 C 5.872707 4.960470 4.503156 3.885030 2.437972 20 C 4.941528 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871144 2.617057 2.687349 23 C 8.502967 8.397654 6.064550 4.789326 4.902379 24 C 8.808652 8.382625 6.024779 4.833239 4.740566 25 C 10.211015 9.655026 7.301654 6.185092 5.972351 26 C 11.292110 10.882312 8.499741 7.339220 7.180906 27 C 12.584743 12.072598 9.697708 8.585133 8.354446 28 C 12.902696 12.175451 9.859663 8.844164 8.507148 29 C 11.977337 11.100027 8.855462 7.920876 7.522321 30 C 10.613430 9.796976 7.528747 6.552885 6.197250 31 C 14.299127 13.510748 11.216143 10.236596 9.862498 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195347 5.483968 4.174865 2.766702 2.218417 35 H 7.450246 6.917071 6.345494 5.378437 3.813960 36 H 5.972808 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003627 8.618968 7.404101 7.349516 39 H 13.432454 13.013857 10.621762 9.482100 9.286600 40 H 12.407602 11.373424 9.224083 8.393343 7.923987 41 H 9.942221 8.981097 6.797786 5.919259 5.502459 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084231 3.662963 2.647669 22 C 3.118377 4.179780 4.712360 4.634719 3.879838 23 C 4.785094 5.671175 6.420943 6.698378 6.157609 24 C 4.861556 5.630321 6.081344 6.237294 5.773997 25 C 6.106591 6.701556 6.967112 7.141662 6.827682 26 C 7.154011 7.720909 8.096412 8.395826 8.117437 27 C 8.358945 8.824562 9.067569 9.361501 9.173709 28 C 8.657206 9.038016 9.059169 9.245299 9.129741 29 C 7.821919 8.191486 8.071246 8.128416 8.010767 30 C 6.520641 6.991309 6.967563 7.001199 6.781865 31 C 10.016616 10.325709 10.263540 10.451471 10.405253 32 H 5.662573 6.310548 6.998011 6.627917 5.797523 33 H 5.513408 6.102359 5.985124 4.898257 3.913940 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397463 4.404467 3.726554 2.718501 37 H 5.621055 6.457005 7.293889 7.672467 7.171127 38 H 7.188969 7.816365 8.373329 8.753870 8.425431 39 H 9.205885 9.663622 9.977328 10.338666 10.160361 40 H 8.326120 8.617652 8.320795 8.282786 8.231520 41 H 5.995420 6.455587 6.288970 6.172918 5.936974 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342327 9.050968 9.478684 10.911475 33 H 5.010431 6.458290 8.786858 8.609057 9.785826 34 H 2.952024 3.072495 4.321415 4.695979 6.030495 35 H 4.931573 5.375937 6.850083 6.427600 7.134248 36 H 1.084756 2.125643 4.475359 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207048 7.351561 43 H 3.058295 4.074052 6.035942 6.088347 7.362421 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776010 11.401626 33 H 11.073974 12.194319 12.174839 11.023087 9.775335 34 H 6.935555 8.212491 8.681245 7.985648 6.665625 35 H 8.198839 9.057253 8.981834 8.026161 7.048458 36 H 6.270954 7.330048 7.305115 6.205920 4.916730 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632113 9.740522 9.747864 8.641017 7.374923 43 H 8.488648 9.694632 9.918437 8.981495 7.667479 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461620 4.166459 0.000000 34 H 10.071478 5.609851 6.085943 0.000000 35 H 10.100540 8.019545 6.977641 4.187812 0.000000 36 H 8.619192 6.900444 4.881778 3.961065 5.186524 37 H 6.628317 9.737200 9.759494 5.031797 7.667884 38 H 4.579089 11.772757 11.295620 6.810898 8.526337 39 H 2.673641 14.052287 13.176607 8.979828 9.941887 40 H 2.673776 13.254809 11.196069 8.609073 8.220288 41 H 4.593491 10.782651 8.885061 6.287031 6.419804 42 H 11.050432 5.198708 2.576512 4.789809 6.249699 43 H 11.273952 4.796800 3.545866 4.768745 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634301 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514509 6.336643 4.950947 4.298020 0.000000 41 H 4.098012 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882465 10.717464 8.887511 43 H 3.194804 6.906399 8.552391 10.579238 9.395679 41 42 43 41 H 0.000000 42 H 6.536401 0.000000 43 H 7.011037 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402824946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000004 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2438 1694. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000977 0.000000166 -0.000000490 2 9 0.000000594 0.000001922 -0.000000479 3 9 0.000001102 -0.000000145 0.000000757 4 8 -0.000000417 -0.000000044 -0.000000215 5 1 -0.000000397 0.000000090 -0.000000200 6 7 0.000000916 -0.000000179 0.000000558 7 7 -0.000000060 -0.000000141 0.000000044 8 7 0.000000444 -0.000000364 0.000000418 9 7 -0.000000221 -0.000000202 -0.000000116 10 7 -0.000000649 -0.000000591 -0.000000079 11 6 0.000000420 0.000000163 0.000000101 12 6 0.000000941 -0.000000411 0.000000461 13 6 0.000000225 -0.000000645 0.000000442 14 6 0.000000016 -0.000000136 0.000000088 15 6 0.000000453 0.000000472 0.000000075 16 6 0.000000445 0.000000912 -0.000000171 17 6 0.000000734 0.000001173 -0.000000190 18 6 0.000001245 0.000001337 0.000000112 19 6 0.000001726 0.000000745 0.000000435 20 6 0.000001274 0.000000263 0.000000317 21 6 0.000000071 -0.000000229 0.000000214 22 6 -0.000000304 -0.000000177 -0.000000157 23 6 -0.000001166 0.000000003 -0.000000606 24 6 -0.000000769 -0.000000185 -0.000000241 25 6 -0.000000726 -0.000000212 -0.000000234 26 6 -0.000001220 -0.000000135 -0.000000503 27 6 -0.000001191 -0.000000214 -0.000000476 28 6 -0.000000673 -0.000000441 -0.000000194 29 6 -0.000000201 -0.000000529 0.000000122 30 6 -0.000000225 -0.000000425 0.000000069 31 6 -0.000000684 -0.000000522 -0.000000096 32 1 0.000000199 0.000000343 -0.000000019 33 1 0.000001259 -0.000000648 0.000000872 34 1 -0.000000102 0.000000967 -0.000000447 35 1 0.000001464 0.000001611 0.000000131 36 1 0.000000352 -0.000000573 0.000000388 37 1 -0.000001567 0.000000149 -0.000000805 38 1 -0.000001578 0.000000019 -0.000000769 39 1 -0.000001544 -0.000000139 -0.000000686 40 1 0.000000166 -0.000000685 0.000000351 41 1 0.000000136 -0.000000510 0.000000260 42 1 0.000000603 -0.000000839 0.000000618 43 1 -0.000000114 -0.000001014 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000657 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 0.000000047 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 109 DE= -3.59D-11 DEPred=-2.00D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00018 0.00194 0.00292 0.00379 0.00932 Eigenvalues --- 0.01222 0.01490 0.01543 0.01590 0.01826 Eigenvalues --- 0.01855 0.01939 0.01995 0.02054 0.02117 Eigenvalues --- 0.02135 0.02166 0.02173 0.02187 0.02219 Eigenvalues --- 0.02234 0.02237 0.02250 0.02261 0.02414 Eigenvalues --- 0.02450 0.02532 0.02589 0.02632 0.02724 Eigenvalues --- 0.02823 0.03745 0.04367 0.05360 0.05599 Eigenvalues --- 0.05699 0.05874 0.06600 0.06693 0.07110 Eigenvalues --- 0.07437 0.07992 0.09033 0.10183 0.12294 Eigenvalues --- 0.12974 0.13822 0.15839 0.15895 0.15930 Eigenvalues --- 0.15998 0.16002 0.16012 0.16018 0.16103 Eigenvalues --- 0.16777 0.17706 0.19770 0.20864 0.21341 Eigenvalues --- 0.22001 0.22479 0.22779 0.22936 0.23817 Eigenvalues --- 0.24017 0.24320 0.24406 0.24614 0.24996 Eigenvalues --- 0.25171 0.25607 0.25887 0.27194 0.28259 Eigenvalues --- 0.28647 0.29721 0.30616 0.31985 0.32386 Eigenvalues --- 0.33249 0.33873 0.34299 0.35016 0.35070 Eigenvalues --- 0.35210 0.35366 0.35402 0.35464 0.35482 Eigenvalues --- 0.35546 0.35612 0.35625 0.35824 0.35918 Eigenvalues --- 0.36000 0.36253 0.36760 0.40529 0.41457 Eigenvalues --- 0.42382 0.42772 0.44152 0.46032 0.46080 Eigenvalues --- 0.46806 0.47351 0.48310 0.49224 0.50270 Eigenvalues --- 0.51050 0.51483 0.52139 0.53116 0.53507 Eigenvalues --- 0.54330 0.56355 0.56908 0.59282 0.60868 Eigenvalues --- 0.65035 0.67490 1.33774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.23629337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29346 0.70654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.694373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734434 5.275626 7.319854 2 9 0 -1.123717 7.877735 3.771932 3 9 0 3.834739 9.718648 3.963107 4 8 0 3.139290 5.677175 4.877664 5 1 0 3.376064 5.429667 3.957828 6 7 0 5.317188 7.407697 0.969225 7 7 0 4.494015 6.002649 2.518435 8 7 0 4.996592 7.113340 3.109811 9 7 0 2.017298 7.547421 8.471933 10 7 0 -0.449340 9.374763 15.437118 11 6 0 4.706607 6.229373 1.236538 12 6 0 5.477593 7.936981 2.169244 13 6 0 4.934302 7.259666 4.554743 14 6 0 3.530822 6.986912 5.059494 15 6 0 2.381030 8.044351 4.920947 16 6 0 1.044945 7.519977 4.567160 17 6 0 0.091339 8.347352 4.105505 18 6 0 0.283899 9.777818 4.192968 19 6 0 1.559326 10.217576 4.182302 20 6 0 2.589774 9.395655 4.384927 21 6 0 3.040276 7.614716 6.291614 22 6 0 2.291237 6.927550 7.363597 23 6 0 1.091188 5.481714 8.896186 24 6 0 1.333749 6.743513 9.357612 25 6 0 0.942743 7.293566 10.668699 26 6 0 0.245961 6.522741 11.606125 27 6 0 -0.114197 7.052559 12.832140 28 6 0 0.220540 8.374468 13.142559 29 6 0 0.916310 9.154803 12.215250 30 6 0 1.271337 8.614212 10.991350 31 6 0 -0.150195 8.927965 14.412050 32 1 0 4.411168 5.520662 0.476195 33 1 0 5.924894 8.892586 2.399251 34 1 0 0.837913 6.466500 4.696106 35 1 0 -0.579261 10.398124 4.428289 36 1 0 3.647472 8.419862 6.691299 37 1 0 0.581980 4.666748 9.388054 38 1 0 -0.021363 5.496646 11.382610 39 1 0 -0.653772 6.447316 13.551150 40 1 0 1.175572 10.179254 12.456111 41 1 0 1.810227 9.212287 10.267648 42 1 0 5.279383 8.256031 4.810999 43 1 0 5.595638 6.521791 5.015367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246690 0.000000 3 F 5.951427 5.292617 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125975 4.313441 0.981540 0.000000 6 N 7.596864 7.039983 4.062201 4.797274 4.075820 7 N 5.585470 6.053604 4.041085 2.739922 1.910491 8 N 5.634122 6.203297 2.977524 2.938953 2.485961 9 N 2.562880 5.662605 5.324175 4.204219 5.168005 10 N 9.352100 11.780172 12.252532 11.749574 12.726807 11 C 6.837410 6.567953 4.513244 4.002399 3.132937 12 C 6.900929 6.793336 3.015170 4.232011 3.728549 13 C 4.671339 6.139577 2.757837 2.414668 2.476552 14 C 3.356298 4.910816 2.959191 1.379046 1.913800 15 C 3.720037 3.692053 2.415367 2.486031 2.958760 16 C 3.617987 2.337408 3.603053 2.806887 3.189795 17 C 4.739969 1.344683 3.989207 4.125055 4.395920 18 C 5.670203 2.401868 3.558764 5.043544 5.340710 19 C 5.856429 3.583570 2.339761 4.857474 5.125914 20 C 5.130306 4.058307 1.353586 3.791022 4.065676 21 C 2.869468 4.874096 3.237228 2.400651 3.214615 22 C 1.743788 5.046268 4.662185 2.909037 3.875535 23 C 1.714952 6.074924 7.057901 4.514582 5.441576 24 C 2.543167 6.206885 6.648840 4.946412 5.920719 25 C 3.989188 7.223358 7.694779 6.401064 7.377734 26 C 4.705632 8.067627 9.028227 7.372823 8.335995 27 C 6.079492 9.153546 10.067864 8.703479 9.673113 28 C 6.767466 9.479579 9.956486 9.170768 10.148324 29 C 6.299385 8.779649 8.771147 8.418771 9.386802 30 C 4.984024 7.641903 7.562209 7.035097 8.002602 31 C 8.196991 10.736053 11.210946 10.596833 11.574254 32 H 7.352592 6.859492 5.487614 4.584223 3.633385 33 H 7.406395 7.252385 2.738023 4.923513 4.573565 34 H 3.017613 2.587213 4.482713 2.439741 2.839416 35 H 6.320943 2.660751 4.490154 6.026352 6.368005 36 H 3.733767 5.619684 3.027366 3.327139 4.060393 37 H 2.444654 6.690341 8.095195 5.282463 6.154373 38 H 4.431440 8.050292 9.367169 7.234407 8.165439 39 H 6.775356 9.894446 11.080566 9.497884 10.455000 40 H 7.123134 9.273548 8.911479 9.030934 9.981060 41 H 4.918591 7.251440 6.640956 6.581440 7.521562 42 H 5.267241 6.497881 2.223772 3.351856 3.512671 43 H 4.666099 6.966666 3.798409 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197526 6.630580 6.149551 0.000000 10 N 15.698476 14.237285 13.665091 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602474 13 C 3.608941 2.433207 1.453658 4.892453 12.324095 14 C 4.483131 2.890241 2.442484 3.774873 11.368316 15 C 4.964117 3.795434 3.314840 3.603990 10.971365 16 C 5.586574 4.289014 4.231399 4.024112 11.127853 17 C 6.166741 5.234499 5.155163 4.838895 11.390934 18 C 6.429929 5.897545 5.521064 5.127268 11.275238 19 C 5.686899 5.398746 4.754085 5.073500 11.463680 20 C 4.801852 4.315369 3.553541 4.521871 11.462443 21 C 5.792669 4.353045 3.768610 2.409316 9.945624 22 C 7.090481 5.402154 5.044618 1.299112 8.870251 23 C 9.187230 7.247504 7.169137 2.303219 7.766135 24 C 9.309886 7.570370 7.251774 1.377656 6.860268 25 C 10.640892 8.983585 8.579217 2.458635 5.385824 26 C 11.817112 10.045027 9.752162 3.743095 4.826384 27 C 13.052004 11.345062 10.983968 4.878480 3.505833 28 C 13.232556 11.694449 11.182896 5.072188 2.591202 29 C 12.202180 10.805752 10.184562 4.219985 3.506254 30 C 10.875090 9.433780 8.845835 2.835835 4.827424 31 C 14.591540 13.099017 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345491 14.520652 34 H 5.902490 4.280711 4.497704 4.100758 11.201981 35 H 7.461628 6.978960 6.604418 5.587457 11.057055 36 H 6.046037 4.896156 4.044030 2.566960 9.704899 37 H 10.040501 8.017500 8.055492 3.346295 7.734352 38 H 11.857101 9.960837 9.809831 4.102908 5.626899 39 H 13.959926 12.182703 11.890828 5.843226 3.488354 40 H 12.521305 11.278896 10.552410 4.848579 3.489118 41 H 10.100297 8.806521 8.111297 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123706 43 H 4.151340 2.778084 2.083250 5.079792 12.381200 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143923 2.696114 1.568245 0.000000 16 C 5.115317 5.056902 3.898078 2.589621 1.478262 17 C 5.832453 5.738400 4.983891 3.819809 2.449376 18 C 6.394708 5.870144 5.300775 4.368356 2.816526 19 C 5.872705 4.960477 4.503156 3.885030 2.437971 20 C 4.941525 3.921285 3.176177 2.672574 1.468644 21 C 5.499966 4.799823 2.594247 1.467274 1.580480 22 C 6.622863 6.176821 3.871144 2.617057 2.687349 23 C 8.502968 8.397656 6.064550 4.789326 4.902380 24 C 8.808653 8.382628 6.024778 4.833239 4.740567 25 C 10.211015 9.655028 7.301653 6.185092 5.972352 26 C 11.292111 10.882314 8.499740 7.339220 7.180906 27 C 12.584744 12.072600 9.697708 8.585133 8.354447 28 C 12.902696 12.175453 9.859661 8.844164 8.507150 29 C 11.977337 11.100028 8.855460 7.920876 7.522324 30 C 10.613430 9.796978 7.528745 6.552884 6.197253 31 C 14.299127 13.510749 11.216142 10.236595 9.862500 32 H 1.080591 3.137240 4.464567 4.891986 5.499662 33 H 3.151004 1.079890 2.879904 4.054635 4.431413 34 H 5.195347 5.483974 4.174865 2.766702 2.218418 35 H 7.450246 6.917080 6.345494 5.378436 3.813960 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268309 9.315184 7.001915 5.728460 5.882161 38 H 11.217547 11.003629 8.618969 7.404101 7.349516 39 H 13.432455 13.013859 10.621762 9.482100 9.286601 40 H 12.407602 11.373426 9.224081 8.393343 7.923991 41 H 9.942221 8.981098 6.797783 5.919258 5.502463 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647669 22 C 3.118377 4.179780 4.712358 4.634717 3.879838 23 C 4.785094 5.671174 6.420941 6.698377 6.157610 24 C 4.861557 5.630321 6.081343 6.237294 5.773999 25 C 6.106593 6.701557 6.967113 7.141663 6.827684 26 C 7.154012 7.720908 8.096410 8.395825 8.117438 27 C 8.358946 8.824562 9.067569 9.361501 9.173711 28 C 8.657209 9.038019 9.059171 9.245302 9.129744 29 C 7.821924 8.191491 8.071251 8.128420 8.010771 30 C 6.520646 6.991314 6.967568 7.001203 6.781870 31 C 10.016619 10.325712 10.263543 10.451474 10.405257 32 H 5.662571 6.310546 6.998008 6.627913 5.797519 33 H 5.513419 6.102372 5.985138 4.898271 3.913951 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477773 4.397462 4.404466 3.726553 2.718501 37 H 5.621055 6.457004 7.293887 7.672466 7.171128 38 H 7.188967 7.816361 8.373325 8.753867 8.425431 39 H 9.205885 9.663620 9.977326 10.338664 10.160362 40 H 8.326126 8.617660 8.320803 8.282793 8.231526 41 H 5.995426 6.455595 6.288977 6.172924 5.936980 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050969 9.478684 10.911475 33 H 5.010435 6.458294 8.786861 8.609060 9.785829 34 H 2.952025 3.072496 4.321415 4.695981 6.030497 35 H 4.931571 5.375935 6.850080 6.427598 7.134247 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207047 7.351559 43 H 3.058294 4.074051 6.035941 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776010 11.401626 33 H 11.073977 12.194322 12.174842 11.023090 9.775338 34 H 6.935556 8.212493 8.681248 7.985653 6.665630 35 H 8.198836 9.057251 8.981835 8.026166 7.048462 36 H 6.270954 7.330048 7.305114 6.205918 4.916729 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632113 9.740521 9.747862 8.641015 7.374921 43 H 8.488647 9.694631 9.918435 8.981491 7.667475 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461623 4.166459 0.000000 34 H 10.071482 5.609849 6.085951 0.000000 35 H 10.100542 8.019543 6.977655 4.187812 0.000000 36 H 8.619191 6.900443 4.881782 3.961066 5.186522 37 H 6.628317 9.737200 9.759497 5.031798 7.667882 38 H 4.579089 11.772757 11.295624 6.810897 8.526331 39 H 2.673641 14.052287 13.176610 8.979828 9.941883 40 H 2.673776 13.254809 11.196071 8.609079 8.220296 41 H 4.593491 10.782650 8.885064 6.287037 6.419811 42 H 11.050430 5.198708 2.576512 4.789809 6.249699 43 H 11.273949 4.796802 3.545862 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634301 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514508 6.336643 4.950947 4.298020 0.000000 41 H 4.098010 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882465 10.717464 8.887508 43 H 3.194804 6.906398 8.552392 10.579238 9.395674 41 42 43 41 H 0.000000 42 H 6.536398 0.000000 43 H 7.011032 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402261390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3309 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001010 0.000000038 -0.000000508 2 9 0.000000636 0.000001906 -0.000000461 3 9 0.000001395 -0.000000084 0.000000679 4 8 -0.000000455 -0.000000003 -0.000000224 5 1 -0.000000381 0.000000067 -0.000000220 6 7 0.000000844 -0.000000055 0.000000363 7 7 0.000000177 -0.000000052 0.000000080 8 7 0.000000432 -0.000000408 0.000000289 9 7 -0.000000318 -0.000000252 0.000000030 10 7 -0.000000660 -0.000000618 -0.000000106 11 6 0.000000336 -0.000000007 0.000000228 12 6 0.000000854 -0.000000432 0.000000754 13 6 0.000000225 -0.000000669 0.000000341 14 6 0.000000115 -0.000000183 0.000000073 15 6 0.000000515 0.000000218 0.000000164 16 6 0.000000281 0.000000901 -0.000000201 17 6 0.000000790 0.000001467 -0.000000212 18 6 0.000001368 0.000001249 0.000000153 19 6 0.000001312 0.000000752 0.000000398 20 6 0.000001112 0.000000386 0.000000388 21 6 0.000000110 -0.000000245 0.000000135 22 6 -0.000000327 -0.000000136 -0.000000065 23 6 -0.000001141 0.000000093 -0.000000569 24 6 -0.000000706 -0.000000121 -0.000000332 25 6 -0.000000714 -0.000000230 -0.000000267 26 6 -0.000001151 -0.000000135 -0.000000530 27 6 -0.000001144 -0.000000173 -0.000000436 28 6 -0.000000708 -0.000000421 -0.000000119 29 6 -0.000000270 -0.000000525 0.000000141 30 6 -0.000000269 -0.000000467 0.000000035 31 6 -0.000000648 -0.000000519 -0.000000168 32 1 0.000000214 0.000000341 -0.000000057 33 1 0.000001239 -0.000000616 0.000000844 34 1 -0.000000092 0.000000934 -0.000000426 35 1 0.000001564 0.000001558 0.000000085 36 1 0.000000375 -0.000000531 0.000000398 37 1 -0.000001563 0.000000150 -0.000000827 38 1 -0.000001545 0.000000001 -0.000000749 39 1 -0.000001513 -0.000000158 -0.000000676 40 1 0.000000131 -0.000000676 0.000000328 41 1 0.000000103 -0.000000498 0.000000250 42 1 0.000000604 -0.000000838 0.000000634 43 1 -0.000000117 -0.000001006 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 110 DE= 4.00D-11 DEPred=-5.69D-12 R=-7.03D+00 Trust test=-7.03D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00029 0.00210 0.00251 0.00342 0.00919 Eigenvalues --- 0.01220 0.01476 0.01549 0.01587 0.01825 Eigenvalues --- 0.01851 0.01937 0.01997 0.02053 0.02116 Eigenvalues --- 0.02134 0.02154 0.02171 0.02187 0.02218 Eigenvalues --- 0.02233 0.02237 0.02252 0.02264 0.02406 Eigenvalues --- 0.02454 0.02532 0.02588 0.02630 0.02720 Eigenvalues --- 0.02885 0.03753 0.04475 0.05327 0.05604 Eigenvalues --- 0.05729 0.05859 0.06477 0.06630 0.07128 Eigenvalues --- 0.07519 0.07916 0.09153 0.10189 0.12629 Eigenvalues --- 0.13003 0.14431 0.15768 0.15900 0.15929 Eigenvalues --- 0.15999 0.16003 0.16010 0.16022 0.16096 Eigenvalues --- 0.16756 0.17724 0.19720 0.20837 0.21374 Eigenvalues --- 0.22009 0.22343 0.22894 0.22905 0.23964 Eigenvalues --- 0.24297 0.24332 0.24413 0.24581 0.24992 Eigenvalues --- 0.25155 0.25624 0.26055 0.27214 0.28410 Eigenvalues --- 0.29328 0.29857 0.30838 0.31946 0.32362 Eigenvalues --- 0.33197 0.33913 0.34460 0.35025 0.35057 Eigenvalues --- 0.35264 0.35361 0.35396 0.35473 0.35496 Eigenvalues --- 0.35526 0.35615 0.35643 0.35825 0.35930 Eigenvalues --- 0.36005 0.36254 0.36812 0.40662 0.42258 Eigenvalues --- 0.42726 0.42937 0.43944 0.46048 0.46476 Eigenvalues --- 0.46907 0.47979 0.48309 0.49393 0.50153 Eigenvalues --- 0.51342 0.51634 0.52067 0.52840 0.53420 Eigenvalues --- 0.54362 0.56346 0.56702 0.59271 0.60794 Eigenvalues --- 0.65060 0.67459 1.33304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.70617275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70125 0.29875 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 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 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0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.874350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734443 5.275622 7.319857 2 9 0 -1.123716 7.877742 3.771942 3 9 0 3.834744 9.718649 3.963112 4 8 0 3.139290 5.677175 4.877662 5 1 0 3.376065 5.429665 3.957826 6 7 0 5.317175 7.407698 0.969220 7 7 0 4.494018 6.002644 2.518433 8 7 0 4.996591 7.113338 3.109808 9 7 0 2.017301 7.547419 8.471933 10 7 0 -0.449353 9.374767 15.437111 11 6 0 4.706604 6.229370 1.236536 12 6 0 5.477581 7.936983 2.169239 13 6 0 4.934304 7.259663 4.554740 14 6 0 3.530824 6.986910 5.059493 15 6 0 2.381034 8.044351 4.920951 16 6 0 1.044947 7.519980 4.567166 17 6 0 0.091341 8.347357 4.105513 18 6 0 0.283903 9.777822 4.192978 19 6 0 1.559330 10.217579 4.182310 20 6 0 2.589778 9.395656 4.384932 21 6 0 3.040282 7.614714 6.291615 22 6 0 2.291243 6.927547 7.363599 23 6 0 1.091195 5.481710 8.896188 24 6 0 1.333753 6.743511 9.357613 25 6 0 0.942744 7.293565 10.668698 26 6 0 0.245962 6.522740 11.606124 27 6 0 -0.114199 7.052560 12.832138 28 6 0 0.220534 8.374470 13.142555 29 6 0 0.916304 9.154805 12.215246 30 6 0 1.271335 8.614213 10.991347 31 6 0 -0.150205 8.927968 14.412044 32 1 0 4.411166 5.520658 0.476193 33 1 0 5.924877 8.892590 2.399244 34 1 0 0.837914 6.466503 4.696110 35 1 0 -0.579256 10.398129 4.428301 36 1 0 3.647480 8.419858 6.691300 37 1 0 0.581988 4.666745 9.388056 38 1 0 -0.021359 5.496644 11.382611 39 1 0 -0.653775 6.447316 13.551148 40 1 0 1.175563 10.179257 12.456105 41 1 0 1.810224 9.212288 10.267645 42 1 0 5.279385 8.256028 4.810995 43 1 0 5.595639 6.521788 5.015362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246694 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845901 4.923244 4.201616 0.000000 5 H 3.744583 5.125979 4.313444 0.981540 0.000000 6 N 7.596861 7.039977 4.062202 4.797271 4.075817 7 N 5.585471 6.053612 4.041093 2.739923 1.910491 8 N 5.634121 6.203297 2.977526 2.938952 2.485959 9 N 2.562880 5.662598 5.324172 4.204220 5.168006 10 N 9.352100 11.780153 12.252526 11.749575 12.726807 11 C 6.837409 6.567956 4.513250 4.002398 3.132935 12 C 6.900926 6.793327 3.015167 4.232008 3.728546 13 C 4.671338 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720039 3.692053 2.415368 2.486032 2.958763 16 C 3.617991 2.337408 3.603053 2.806887 3.189799 17 C 4.739974 1.344683 3.989208 4.125055 4.395924 18 C 5.670207 2.401868 3.558765 5.043544 5.340714 19 C 5.856433 3.583571 2.339762 4.857474 5.125918 20 C 5.130308 4.058308 1.353586 3.791022 4.065679 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046267 4.662184 2.909037 3.875536 23 C 1.714952 6.074924 7.057900 4.514582 5.441577 24 C 2.543167 6.206879 6.648838 4.946413 5.920720 25 C 3.989188 7.223348 7.694776 6.401065 7.377735 26 C 4.705632 8.067618 9.028224 7.372824 8.335995 27 C 6.079492 9.153534 10.067860 8.703480 9.673114 28 C 6.767466 9.479564 9.956481 9.170769 10.148325 29 C 6.299385 8.779633 8.771142 8.418772 9.386803 30 C 4.984024 7.641889 7.562205 7.035097 8.002602 31 C 8.196991 10.736036 11.210940 10.596834 11.574255 32 H 7.352592 6.859499 5.487622 4.584222 3.633384 33 H 7.406390 7.252371 2.738012 4.923509 4.573562 34 H 3.017616 2.587213 4.482714 2.439740 2.839420 35 H 6.320948 2.660751 4.490154 6.026352 6.368009 36 H 3.733767 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154373 38 H 4.431440 8.050286 9.367167 7.234408 8.165439 39 H 6.775356 9.894434 11.080562 9.497885 10.455001 40 H 7.123134 9.273529 8.911473 9.030934 9.981061 41 H 4.918591 7.251426 6.640951 6.581441 7.521563 42 H 5.267240 6.497880 2.223771 3.351856 3.512670 43 H 4.666097 6.966667 3.798409 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630582 6.149552 0.000000 10 N 15.698474 14.237288 13.665093 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602473 13 C 3.608941 2.433206 1.453658 4.892454 12.324099 14 C 4.483129 2.890243 2.442484 3.774874 11.368317 15 C 4.964114 3.795440 3.314840 3.603987 10.971359 16 C 5.586569 4.289021 4.231399 4.024107 11.127843 17 C 6.166736 5.234507 5.155163 4.838890 11.390919 18 C 6.429924 5.897553 5.521065 5.127263 11.275223 19 C 5.686895 5.398755 4.754086 5.073496 11.463669 20 C 4.801849 4.315377 3.553543 4.521868 11.462435 21 C 5.792667 4.353047 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309883 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983587 8.579218 2.458635 5.385824 26 C 11.817109 10.045029 9.752163 3.743095 4.826384 27 C 13.052002 11.345064 10.983969 4.878479 3.505833 28 C 13.232554 11.694451 11.182898 5.072188 2.591202 29 C 12.202178 10.805755 10.184564 4.219985 3.506254 30 C 10.875088 9.433782 8.845837 2.835835 4.827424 31 C 14.591538 13.099019 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195921 33 H 2.149227 3.226973 2.128932 7.345487 14.520650 34 H 5.902486 4.280717 4.497704 4.100753 11.201971 35 H 7.461623 6.978968 6.604419 5.587452 11.057036 36 H 6.046035 4.896158 4.044030 2.566961 9.704901 37 H 10.040499 8.017501 8.055491 3.346295 7.734352 38 H 11.857098 9.960839 9.809832 4.102908 5.626898 39 H 13.959924 12.182705 11.890829 5.843226 3.488354 40 H 12.521303 11.278899 10.552412 4.848579 3.489119 41 H 10.100295 8.806523 8.111299 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123710 43 H 4.151342 2.778080 2.083249 5.079795 12.381207 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070790 3.611934 1.516220 0.000000 15 C 4.719888 4.143918 2.696114 1.568246 0.000000 16 C 5.115320 5.056895 3.898078 2.589621 1.478262 17 C 5.832456 5.738392 4.983891 3.819809 2.449376 18 C 6.394712 5.870136 5.300775 4.368356 2.816526 19 C 5.872710 4.960470 4.503156 3.885030 2.437971 20 C 4.941530 3.921279 3.176177 2.672575 1.468644 21 C 5.499967 4.799820 2.594246 1.467274 1.580480 22 C 6.622864 6.176819 3.871144 2.617057 2.687349 23 C 8.502967 8.397654 6.064550 4.789326 4.902379 24 C 8.808652 8.382625 6.024779 4.833239 4.740565 25 C 10.211015 9.655026 7.301655 6.185093 5.972349 26 C 11.292110 10.882312 8.499742 7.339220 7.180903 27 C 12.584743 12.072598 9.697710 8.585133 8.354443 28 C 12.902696 12.175451 9.859665 8.844164 8.507145 29 C 11.977338 11.100027 8.855463 7.920876 7.522319 30 C 10.613430 9.796976 7.528749 6.552885 6.197248 31 C 14.299127 13.510748 11.216145 10.236596 9.862495 32 H 1.080591 3.137240 4.464567 4.891987 5.499667 33 H 3.151004 1.079890 2.879904 4.054630 4.431403 34 H 5.195349 5.483968 4.174865 2.766701 2.218418 35 H 7.450250 6.917072 6.345494 5.378436 3.813960 36 H 5.972808 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315181 7.001915 5.728460 5.882161 38 H 11.217547 11.003627 8.618970 7.404101 7.349514 39 H 13.432454 13.013857 10.621764 9.482101 9.286597 40 H 12.407603 11.373424 9.224085 8.393343 7.923985 41 H 9.942221 8.981097 6.797787 5.919259 5.502458 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892996 3.180744 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647669 22 C 3.118376 4.179779 4.712358 4.634717 3.879838 23 C 4.785093 5.671174 6.420941 6.698377 6.157609 24 C 4.861553 5.630317 6.081339 6.237291 5.773996 25 C 6.106587 6.701549 6.967105 7.141657 6.827680 26 C 7.154006 7.720900 8.096402 8.395820 8.117434 27 C 8.358939 8.824553 9.067559 9.361494 9.173706 28 C 8.657200 9.038006 9.059158 9.245292 9.129737 29 C 7.821914 8.191478 8.071237 8.128409 8.010764 30 C 6.520637 6.991302 6.967556 7.001194 6.781863 31 C 10.016609 10.325698 10.263528 10.451463 10.405250 32 H 5.662576 6.310552 6.998016 6.627920 5.797525 33 H 5.513407 6.102358 5.985123 4.898256 3.913938 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718501 37 H 5.621055 6.457004 7.293888 7.672467 7.171128 38 H 7.188963 7.816356 8.373320 8.753864 8.425428 39 H 9.205879 9.663611 9.977317 10.338658 10.160357 40 H 8.326115 8.617644 8.320786 8.282780 8.231517 41 H 5.995417 6.455582 6.288964 6.172914 5.936973 42 H 4.304845 5.236587 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050968 9.478684 10.911475 33 H 5.010430 6.458290 8.786857 8.609057 9.785826 34 H 2.952024 3.072494 4.321414 4.695977 6.030491 35 H 4.931571 5.375935 6.850080 6.427593 7.134238 36 H 1.084756 2.125643 4.475359 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207049 7.351562 43 H 3.058294 4.074052 6.035941 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776010 11.401626 33 H 11.073974 12.194319 12.174839 11.023087 9.775335 34 H 6.935551 8.212486 8.681240 7.985644 6.665622 35 H 8.198827 9.057239 8.981820 8.026149 7.048448 36 H 6.270955 7.330049 7.305116 6.205920 4.916731 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632115 9.740524 9.747866 8.641019 7.374925 43 H 8.488651 9.694636 9.918441 8.981497 7.667480 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461621 4.166459 0.000000 34 H 10.071472 5.609853 6.085941 0.000000 35 H 10.100524 8.019550 6.977640 4.187812 0.000000 36 H 8.619193 6.900444 4.881778 3.961065 5.186522 37 H 6.628317 9.737200 9.759494 5.031797 7.667883 38 H 4.579089 11.772756 11.295621 6.810893 8.526326 39 H 2.673641 14.052286 13.176607 8.979822 9.941872 40 H 2.673776 13.254809 11.196069 8.609069 8.220276 41 H 4.593491 10.782651 8.885061 6.287028 6.419796 42 H 11.050434 5.198708 2.576512 4.789808 6.249698 43 H 11.273956 4.796800 3.545867 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634302 2.242991 0.000000 39 H 8.333620 4.693493 2.450771 0.000000 40 H 6.514510 6.336643 4.950947 4.298020 0.000000 41 H 4.098012 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882467 10.717467 8.887513 43 H 3.194803 6.906398 8.552394 10.579242 9.395681 41 42 43 41 H 0.000000 42 H 6.536402 0.000000 43 H 7.011038 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202523 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403793206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001029 0.000000038 -0.000000542 2 9 0.000000684 0.000001920 -0.000000465 3 9 0.000001277 -0.000000136 0.000000674 4 8 -0.000000437 -0.000000038 -0.000000228 5 1 -0.000000398 0.000000112 -0.000000207 6 7 0.000000997 -0.000000165 0.000000352 7 7 -0.000000018 0.000000122 0.000000109 8 7 0.000000388 -0.000000501 0.000000337 9 7 -0.000000275 -0.000000259 0.000000081 10 7 -0.000000639 -0.000000575 -0.000000020 11 6 0.000000334 0.000000015 0.000000167 12 6 0.000000906 -0.000000436 0.000000797 13 6 0.000000254 -0.000000638 0.000000285 14 6 0.000000154 -0.000000175 0.000000103 15 6 0.000000533 0.000000272 0.000000152 16 6 0.000000275 0.000000883 -0.000000221 17 6 0.000000671 0.000001431 -0.000000210 18 6 0.000001386 0.000001268 0.000000095 19 6 0.000001412 0.000000674 0.000000421 20 6 0.000001198 0.000000463 0.000000402 21 6 0.000000124 -0.000000216 0.000000160 22 6 -0.000000391 -0.000000147 -0.000000078 23 6 -0.000001174 0.000000090 -0.000000569 24 6 -0.000000688 -0.000000118 -0.000000367 25 6 -0.000000721 -0.000000237 -0.000000279 26 6 -0.000001201 -0.000000131 -0.000000503 27 6 -0.000001144 -0.000000133 -0.000000436 28 6 -0.000000697 -0.000000378 -0.000000071 29 6 -0.000000272 -0.000000586 0.000000181 30 6 -0.000000248 -0.000000421 0.000000057 31 6 -0.000000643 -0.000000620 -0.000000318 32 1 0.000000201 0.000000339 -0.000000057 33 1 0.000001285 -0.000000631 0.000000841 34 1 -0.000000094 0.000000900 -0.000000423 35 1 0.000001523 0.000001563 0.000000090 36 1 0.000000370 -0.000000528 0.000000402 37 1 -0.000001555 0.000000160 -0.000000828 38 1 -0.000001560 0.000000010 -0.000000764 39 1 -0.000001517 -0.000000154 -0.000000685 40 1 0.000000155 -0.000000687 0.000000332 41 1 0.000000111 -0.000000510 0.000000247 42 1 0.000000600 -0.000000842 0.000000642 43 1 -0.000000137 -0.000000998 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000049 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 111 DE= -2.00D-11 DEPred=-3.87D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00207 0.00273 0.00378 0.00905 Eigenvalues --- 0.01176 0.01502 0.01533 0.01584 0.01826 Eigenvalues --- 0.01852 0.01938 0.01993 0.02051 0.02116 Eigenvalues --- 0.02133 0.02157 0.02171 0.02187 0.02218 Eigenvalues --- 0.02234 0.02238 0.02251 0.02260 0.02406 Eigenvalues --- 0.02453 0.02529 0.02588 0.02622 0.02733 Eigenvalues --- 0.02815 0.03740 0.04467 0.05312 0.05616 Eigenvalues --- 0.05718 0.05813 0.06417 0.06626 0.07145 Eigenvalues --- 0.07527 0.07989 0.09140 0.10125 0.12473 Eigenvalues --- 0.13036 0.14243 0.15789 0.15895 0.15926 Eigenvalues --- 0.15990 0.16000 0.16004 0.16020 0.16082 Eigenvalues --- 0.16740 0.17712 0.19734 0.20672 0.21311 Eigenvalues --- 0.22012 0.22443 0.22867 0.22891 0.23957 Eigenvalues --- 0.24191 0.24316 0.24415 0.24586 0.24991 Eigenvalues --- 0.25146 0.25615 0.25994 0.27186 0.28416 Eigenvalues --- 0.29083 0.29725 0.30750 0.31912 0.32333 Eigenvalues --- 0.33180 0.33841 0.34372 0.35025 0.35054 Eigenvalues --- 0.35235 0.35359 0.35397 0.35471 0.35487 Eigenvalues --- 0.35540 0.35616 0.35646 0.35823 0.35926 Eigenvalues --- 0.36005 0.36247 0.36776 0.40574 0.42222 Eigenvalues --- 0.42696 0.42843 0.43978 0.46054 0.46270 Eigenvalues --- 0.46853 0.47574 0.48315 0.49360 0.50158 Eigenvalues --- 0.51287 0.51469 0.52037 0.52938 0.53361 Eigenvalues --- 0.54334 0.56336 0.56710 0.59254 0.60722 Eigenvalues --- 0.65053 0.67437 1.27848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.73200482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75186 0.24814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.384548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734416 5.275633 7.319848 2 9 0 -1.123717 7.877732 3.771912 3 9 0 3.834736 9.718647 3.963100 4 8 0 3.139288 5.677177 4.877666 5 1 0 3.376061 5.429669 3.957830 6 7 0 5.317207 7.407692 0.969233 7 7 0 4.494012 6.002653 2.518440 8 7 0 4.996595 7.113340 3.109817 9 7 0 2.017290 7.547424 8.471933 10 7 0 -0.449316 9.374755 15.437131 11 6 0 4.706614 6.229374 1.236544 12 6 0 5.477609 7.936976 2.169253 13 6 0 4.934299 7.259668 4.554749 14 6 0 3.530818 6.986914 5.059495 15 6 0 2.381026 8.044351 4.920942 16 6 0 1.044942 7.519976 4.567149 17 6 0 0.091337 8.347350 4.105490 18 6 0 0.283896 9.777816 4.192953 19 6 0 1.559322 10.217574 4.182291 20 6 0 2.589771 9.395655 4.384919 21 6 0 3.040266 7.614721 6.291612 22 6 0 2.291225 6.927555 7.363595 23 6 0 1.091173 5.481719 8.896182 24 6 0 1.333740 6.743516 9.357611 25 6 0 0.942741 7.293567 10.668700 26 6 0 0.245968 6.522739 11.606131 27 6 0 -0.114183 7.052554 12.832149 28 6 0 0.220550 8.374464 13.142567 29 6 0 0.916311 9.154803 12.215254 30 6 0 1.271332 8.614214 10.991350 31 6 0 -0.150178 8.927958 14.412061 32 1 0 4.411173 5.520665 0.476200 33 1 0 5.924917 8.892577 2.399261 34 1 0 0.837911 6.466499 4.696094 35 1 0 -0.579266 10.398121 4.428271 36 1 0 3.647460 8.419868 6.691298 37 1 0 0.581963 4.666755 9.388048 38 1 0 -0.021352 5.496642 11.382618 39 1 0 -0.653751 6.447308 13.551163 40 1 0 1.175570 10.179255 12.456114 41 1 0 1.810214 9.212292 10.267645 42 1 0 5.279379 8.256034 4.811005 43 1 0 5.595633 6.521794 5.015377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246684 0.000000 3 F 5.951427 5.292616 0.000000 4 O 2.845901 4.923245 4.201614 0.000000 5 H 3.744582 5.125971 4.313437 0.981540 0.000000 6 N 7.596867 7.039989 4.062200 4.797277 4.075823 7 N 5.585468 6.053593 4.041076 2.739920 1.910490 8 N 5.634123 6.203297 2.977521 2.938954 2.485962 9 N 2.562880 5.662616 5.324180 4.204219 5.168004 10 N 9.352100 11.780205 12.252541 11.749573 12.726805 11 C 6.837410 6.567948 4.513237 4.002400 3.132938 12 C 6.900933 6.793345 3.015173 4.232014 3.728552 13 C 4.671340 6.139577 2.757837 2.414668 2.476553 14 C 3.356299 4.910817 2.959191 1.379047 1.913799 15 C 3.720035 3.692053 2.415368 2.486031 2.958757 16 C 3.617983 2.337407 3.603052 2.806887 3.189791 17 C 4.739964 1.344683 3.989206 4.125056 4.395915 18 C 5.670197 2.401868 3.558764 5.043544 5.340706 19 C 5.856424 3.583570 2.339762 4.857473 5.125910 20 C 5.130304 4.058307 1.353586 3.791022 4.065673 21 C 2.869468 4.874097 3.237230 2.400651 3.214615 22 C 1.743788 5.046271 4.662187 2.909037 3.875534 23 C 1.714952 6.074928 7.057903 4.514581 5.441575 24 C 2.543167 6.206897 6.648845 4.946411 5.920718 25 C 3.989188 7.223378 7.694785 6.401063 7.377733 26 C 4.705632 8.067653 9.028234 7.372822 8.335993 27 C 6.079492 9.153577 10.067872 8.703478 9.673112 28 C 6.767466 9.479608 9.956494 9.170767 10.148323 29 C 6.299385 8.779672 8.771155 8.418770 9.386801 30 C 4.984024 7.641921 7.562216 7.035096 8.002601 31 C 8.196990 10.736085 11.210955 10.596831 11.574253 32 H 7.352591 6.859482 5.487605 4.584223 3.633385 33 H 7.406400 7.252402 2.738036 4.923517 4.573569 34 H 3.017610 2.587213 4.482712 2.439741 2.839411 35 H 6.320936 2.660752 4.490154 6.026352 6.368001 36 H 3.733769 5.619685 3.027369 3.327139 4.060393 37 H 2.444654 6.690344 8.095197 5.282462 6.154372 38 H 4.431440 8.050319 9.367176 7.234406 8.165437 39 H 6.775355 9.894479 11.080574 9.497883 10.454999 40 H 7.123134 9.273569 8.911487 9.030933 9.981059 41 H 4.918591 7.251452 6.640962 6.581440 7.521561 42 H 5.267243 6.497881 2.223774 3.351856 3.512672 43 H 4.666102 6.966666 3.798409 2.601149 2.690287 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197529 6.630577 6.149550 0.000000 10 N 15.698478 14.237281 13.665088 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200648 14.602474 13 C 3.608941 2.433207 1.453658 4.892450 12.324088 14 C 4.483133 2.890238 2.442485 3.774873 11.368315 15 C 4.964121 3.795426 3.314839 3.603994 10.971374 16 C 5.586579 4.289005 4.231399 4.024121 11.127871 17 C 6.166748 5.234489 5.155163 4.838905 11.390960 18 C 6.429936 5.897536 5.521064 5.127277 11.275265 19 C 5.686904 5.398737 4.754084 5.073506 11.463700 20 C 4.801856 4.315361 3.553540 4.521876 11.462455 21 C 5.792671 4.353042 3.768611 2.409316 9.945623 22 C 7.090484 5.402152 5.044618 1.299112 8.870251 23 C 9.187233 7.247502 7.169137 2.303219 7.766135 24 C 9.309889 7.570367 7.251773 1.377656 6.860268 25 C 10.640895 8.983581 8.579215 2.458635 5.385824 26 C 11.817115 10.045023 9.752159 3.743095 4.826384 27 C 13.052007 11.345059 10.983965 4.878479 3.505833 28 C 13.232559 11.694445 11.182893 5.072188 2.591202 29 C 12.202183 10.805748 10.184560 4.219985 3.506254 30 C 10.875092 9.433776 8.845834 2.835835 4.827424 31 C 14.591543 13.099013 12.550809 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195921 33 H 2.149227 3.226972 2.128932 7.345497 14.520654 34 H 5.902494 4.280702 4.497704 4.100767 11.201999 35 H 7.461636 6.978950 6.604418 5.587466 11.057087 36 H 6.046039 4.896154 4.044031 2.566957 9.704895 37 H 10.040504 8.017498 8.055492 3.346295 7.734352 38 H 11.857103 9.960834 9.809828 4.102908 5.626899 39 H 13.959929 12.182699 11.890824 5.843226 3.488354 40 H 12.521308 11.278893 10.552408 4.848579 3.489118 41 H 10.100300 8.806517 8.111296 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954366 12.123698 43 H 4.151339 2.778088 2.083250 5.079787 12.381186 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611940 1.516220 0.000000 15 C 4.719883 4.143929 2.696114 1.568245 0.000000 16 C 5.115314 5.056909 3.898079 2.589621 1.478262 17 C 5.832449 5.738409 4.983891 3.819809 2.449376 18 C 6.394704 5.870154 5.300775 4.368355 2.816526 19 C 5.872701 4.960486 4.503155 3.885029 2.437971 20 C 4.941521 3.921292 3.176176 2.672574 1.468644 21 C 5.499966 4.799827 2.594247 1.467275 1.580480 22 C 6.622863 6.176825 3.871144 2.617058 2.687350 23 C 8.502968 8.397659 6.064549 4.789326 4.902380 24 C 8.808652 8.382630 6.024775 4.833239 4.740571 25 C 10.211015 9.655030 7.301649 6.185092 5.972358 26 C 11.292111 10.882316 8.499735 7.339219 7.180914 27 C 12.584744 12.072601 9.697702 8.585132 8.354455 28 C 12.902696 12.175454 9.859656 8.844163 8.507158 29 C 11.977337 11.100030 8.855455 7.920875 7.522332 30 C 10.613429 9.796980 7.528742 6.552884 6.197259 31 C 14.299127 13.510750 11.216135 10.236594 9.862509 32 H 1.080591 3.137240 4.464567 4.891984 5.499657 33 H 3.151004 1.079890 2.879903 4.054640 4.431425 34 H 5.195343 5.483979 4.174865 2.766702 2.218418 35 H 7.450243 6.917090 6.345494 5.378435 3.813959 36 H 5.972807 4.902196 2.750793 2.174797 2.208852 37 H 9.268309 9.315187 7.001915 5.728461 5.882161 38 H 11.217548 11.003631 8.618963 7.404100 7.349523 39 H 13.432455 13.013860 10.621755 9.482099 9.286610 40 H 12.407602 11.373428 9.224077 8.393342 7.923998 41 H 9.942220 8.981101 6.797781 5.919258 5.502468 42 H 4.148756 2.668323 1.085123 2.174828 2.908152 43 H 3.892999 3.180737 1.092702 2.117013 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378784 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638952 3.743269 4.084229 3.662961 2.647669 22 C 3.118379 4.179782 4.712359 4.634717 3.879840 23 C 4.785097 5.671177 6.420943 6.698377 6.157611 24 C 4.861565 5.630331 6.081352 6.237300 5.774003 25 C 6.106605 6.701573 6.967128 7.141673 6.827692 26 C 7.154027 7.720928 8.096429 8.395839 8.117447 27 C 8.358963 8.824586 9.067592 9.361518 9.173722 28 C 8.657226 9.038042 9.059194 9.245318 9.129755 29 C 7.821937 8.191510 8.071270 8.128434 8.010781 30 C 6.520657 6.991329 6.967582 7.001214 6.781877 31 C 10.016636 10.325737 10.263568 10.451492 10.405269 32 H 5.662564 6.310537 6.998001 6.627905 5.797512 33 H 5.513432 6.102388 5.985157 4.898289 3.913966 34 H 1.081342 2.108029 3.394835 3.854217 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324096 36 H 3.477774 4.397462 4.404465 3.726551 2.718501 37 H 5.621057 6.457005 7.293888 7.672466 7.171128 38 H 7.188982 7.816382 8.373345 8.753881 8.425440 39 H 9.205904 9.663646 9.977352 10.338682 10.160374 40 H 8.326139 8.617677 8.320821 8.282806 8.231535 41 H 5.995434 6.455604 6.288986 6.172931 5.936986 42 H 4.304846 5.236589 5.258579 4.252263 2.951995 43 H 4.680391 5.870079 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702741 4.228292 32 H 6.331152 7.342325 9.050968 9.478683 10.911474 33 H 5.010442 6.458300 8.786866 8.609065 9.785833 34 H 2.952026 3.072499 4.321420 4.695990 6.030510 35 H 4.931569 5.375935 6.850081 6.427607 7.134264 36 H 1.084756 2.125642 4.475358 3.908028 4.940019 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148450 6.475072 6.207045 7.351555 43 H 3.058295 4.074050 6.035939 6.088340 7.362412 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776009 11.401625 33 H 11.073980 12.194325 12.174845 11.023094 9.775343 34 H 6.935572 8.212510 8.681265 7.985667 6.665642 35 H 8.198858 9.057278 8.981862 8.026188 7.048478 36 H 6.270951 7.330045 7.305110 6.205916 4.916727 37 H 2.911607 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632107 9.740515 9.747856 8.641010 7.374917 43 H 8.488637 9.694619 9.918423 8.981482 7.667468 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071499 5.609841 6.085962 0.000000 35 H 10.100572 8.019535 6.977675 4.187813 0.000000 36 H 8.619187 6.900441 4.881787 3.961067 5.186520 37 H 6.628317 9.737200 9.759502 5.031801 7.667881 38 H 4.579088 11.772757 11.295626 6.810914 8.526354 39 H 2.673641 14.052287 13.176612 8.979847 9.941913 40 H 2.673776 13.254808 11.196076 8.609092 8.220317 41 H 4.593491 10.782649 8.885070 6.287045 6.419821 42 H 11.050423 5.198707 2.576512 4.789810 6.249699 43 H 11.273936 4.796804 3.545856 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634298 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514505 6.336643 4.950947 4.298019 0.000000 41 H 4.098008 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882459 10.717457 8.887503 43 H 3.194804 6.906397 8.552380 10.579224 9.395666 41 42 43 41 H 0.000000 42 H 6.536395 0.000000 43 H 7.011027 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202517 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4399029180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000016 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2712 91. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001000 0.000000125 -0.000000480 2 9 0.000000531 0.000001873 -0.000000486 3 9 0.000001455 -0.000000035 0.000000665 4 8 -0.000000458 0.000000065 -0.000000173 5 1 -0.000000370 0.000000015 -0.000000273 6 7 0.000000835 -0.000000058 0.000000435 7 7 0.000000176 -0.000000187 0.000000047 8 7 0.000000410 -0.000000310 0.000000297 9 7 -0.000000267 -0.000000282 -0.000000138 10 7 -0.000000617 -0.000000738 -0.000000335 11 6 0.000000331 0.000000076 0.000000237 12 6 0.000000919 -0.000000466 0.000000607 13 6 0.000000187 -0.000000701 0.000000450 14 6 -0.000000001 -0.000000195 0.000000087 15 6 0.000000481 0.000000232 0.000000115 16 6 0.000000373 0.000000929 -0.000000161 17 6 0.000000904 0.000001454 -0.000000155 18 6 0.000001254 0.000001177 0.000000137 19 6 0.000001403 0.000000931 0.000000349 20 6 0.000001032 0.000000165 0.000000479 21 6 0.000000070 -0.000000286 0.000000153 22 6 -0.000000201 -0.000000076 -0.000000141 23 6 -0.000001108 0.000000031 -0.000000586 24 6 -0.000000781 -0.000000138 -0.000000231 25 6 -0.000000725 -0.000000220 -0.000000237 26 6 -0.000001145 -0.000000140 -0.000000549 27 6 -0.000001173 -0.000000250 -0.000000487 28 6 -0.000000716 -0.000000496 -0.000000180 29 6 -0.000000191 -0.000000469 0.000000071 30 6 -0.000000263 -0.000000483 0.000000034 31 6 -0.000000725 -0.000000291 0.000000227 32 1 0.000000227 0.000000364 -0.000000038 33 1 0.000001224 -0.000000624 0.000000849 34 1 -0.000000083 0.000001001 -0.000000430 35 1 0.000001567 0.000001577 0.000000108 36 1 0.000000353 -0.000000551 0.000000382 37 1 -0.000001590 0.000000138 -0.000000818 38 1 -0.000001565 0.000000004 -0.000000745 39 1 -0.000001537 -0.000000159 -0.000000670 40 1 0.000000140 -0.000000664 0.000000340 41 1 0.000000115 -0.000000488 0.000000260 42 1 0.000000599 -0.000000837 0.000000621 43 1 -0.000000070 -0.000001014 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000042 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 112 DE= -5.46D-12 DEPred=-1.38D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00210 0.00267 0.00342 0.00963 Eigenvalues --- 0.01192 0.01521 0.01544 0.01586 0.01826 Eigenvalues --- 0.01851 0.01941 0.01999 0.02051 0.02116 Eigenvalues --- 0.02137 0.02167 0.02175 0.02186 0.02219 Eigenvalues --- 0.02233 0.02236 0.02252 0.02261 0.02412 Eigenvalues --- 0.02461 0.02534 0.02588 0.02626 0.02716 Eigenvalues --- 0.02902 0.03736 0.04433 0.05317 0.05587 Eigenvalues --- 0.05724 0.05845 0.06416 0.06613 0.07174 Eigenvalues --- 0.07482 0.07969 0.09161 0.10179 0.12573 Eigenvalues --- 0.13051 0.14398 0.15771 0.15884 0.15927 Eigenvalues --- 0.15998 0.16003 0.16011 0.16023 0.16088 Eigenvalues --- 0.16748 0.17727 0.19737 0.20780 0.21343 Eigenvalues --- 0.21999 0.22433 0.22877 0.22882 0.23936 Eigenvalues --- 0.24206 0.24310 0.24431 0.24585 0.24994 Eigenvalues --- 0.25150 0.25630 0.26049 0.27279 0.28474 Eigenvalues --- 0.29282 0.29816 0.30789 0.31976 0.32405 Eigenvalues --- 0.33183 0.33848 0.34422 0.35023 0.35070 Eigenvalues --- 0.35260 0.35357 0.35397 0.35472 0.35484 Eigenvalues --- 0.35538 0.35615 0.35643 0.35821 0.35923 Eigenvalues --- 0.36002 0.36239 0.36754 0.40664 0.42259 Eigenvalues --- 0.42750 0.43049 0.43663 0.46048 0.46367 Eigenvalues --- 0.46875 0.47613 0.48294 0.49388 0.50144 Eigenvalues --- 0.51245 0.51615 0.52057 0.52691 0.53289 Eigenvalues --- 0.54349 0.56346 0.56682 0.59237 0.60782 Eigenvalues --- 0.65043 0.67179 1.32013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.49061075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.65279981D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96356 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02623 A46 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14630 A47 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 0.00000 0.00000 0.00000 0.00000 1.94089 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19487 0.00000 0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 -0.00000 0.00000 0.00000 0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 0.00000 0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14014 -0.00000 0.00000 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2.45020 0.00000 0.00000 0.00000 0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10062 -0.00000 0.00000 -0.00000 -0.00000 0.10062 D44 2.67405 0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 -0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25663 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 -0.00000 0.00000 0.00000 0.00000 2.32272 D52 -0.80443 -0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02924 0.00000 0.00000 -0.00001 -0.00001 0.02924 D54 3.04149 0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 -0.00001 -0.00001 -2.52227 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48997 D57 1.18967 -0.00000 0.00000 -0.00001 -0.00001 1.18966 D58 -2.08127 0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00001 0.00001 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09039 0.00000 0.00000 0.00002 0.00002 -0.09038 D76 3.02403 0.00000 0.00000 0.00002 0.00002 3.02406 D77 1.24876 0.00000 0.00000 0.00002 0.00002 1.24878 D78 -1.91999 0.00000 0.00000 0.00002 0.00002 -1.91997 D79 -2.68709 -0.00000 0.00000 0.00002 0.00002 -2.68707 D80 0.42734 0.00000 0.00000 0.00002 0.00002 0.42736 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.13986 0.00000 0.00000 -0.00000 -0.00000 3.13986 D84 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D85 3.14025 -0.00000 0.00000 -0.00004 -0.00004 3.14021 D86 -0.00136 -0.00000 0.00000 -0.00004 -0.00004 -0.00139 D87 -0.00211 -0.00000 0.00000 -0.00004 -0.00004 -0.00215 D88 3.13947 0.00000 0.00000 -0.00004 -0.00004 3.13943 D89 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D90 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D93 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.569633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734459 5.275618 7.319862 2 9 0 -1.123720 7.877731 3.771953 3 9 0 3.834736 9.718651 3.963108 4 8 0 3.139295 5.677175 4.877662 5 1 0 3.376070 5.429665 3.957826 6 7 0 5.317172 7.407701 0.969217 7 7 0 4.494020 6.002646 2.518432 8 7 0 4.996591 7.113342 3.109805 9 7 0 2.017303 7.547420 8.471933 10 7 0 -0.449359 9.374769 15.437107 11 6 0 4.706603 6.229372 1.236534 12 6 0 5.477579 7.936987 2.169235 13 6 0 4.934304 7.259668 4.554737 14 6 0 3.530826 6.986911 5.059492 15 6 0 2.381033 8.044350 4.920952 16 6 0 1.044946 7.519975 4.567171 17 6 0 0.091337 8.347349 4.105520 18 6 0 0.283896 9.777815 4.192983 19 6 0 1.559322 10.217575 4.182311 20 6 0 2.589772 9.395655 4.384932 21 6 0 3.040285 7.614714 6.291615 22 6 0 2.291249 6.927546 7.363600 23 6 0 1.091208 5.481707 8.896192 24 6 0 1.333758 6.743510 9.357614 25 6 0 0.942745 7.293566 10.668697 26 6 0 0.245939 6.522750 11.606112 27 6 0 -0.114225 7.052570 12.832125 28 6 0 0.220531 8.374472 13.142552 29 6 0 0.916325 9.154799 12.215254 30 6 0 1.271357 8.614206 10.991356 31 6 0 -0.150210 8.927971 14.412041 32 1 0 4.411166 5.520659 0.476192 33 1 0 5.924873 8.892595 2.399240 34 1 0 0.837916 6.466498 4.696118 35 1 0 -0.579264 10.398120 4.428307 36 1 0 3.647482 8.419860 6.691298 37 1 0 0.582006 4.666739 9.388063 38 1 0 -0.021402 5.496661 11.382590 39 1 0 -0.653819 6.447333 13.551127 40 1 0 1.175600 10.179245 12.456121 41 1 0 1.810264 9.212275 10.267662 42 1 0 5.279383 8.256034 4.810991 43 1 0 5.595643 6.521795 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951429 5.292619 0.000000 4 O 2.845901 4.923244 4.201616 0.000000 5 H 3.744583 5.125981 4.313444 0.981540 0.000000 6 N 7.596862 7.039982 4.062203 4.797271 4.075818 7 N 5.585470 6.053615 4.041093 2.739923 1.910491 8 N 5.634121 6.203300 2.977527 2.938953 2.485960 9 N 2.562880 5.662591 5.324172 4.204220 5.168006 10 N 9.352100 11.780140 12.252525 11.749576 12.726808 11 C 6.837410 6.567960 4.513250 4.002398 3.132935 12 C 6.900927 6.793332 3.015168 4.232008 3.728546 13 C 4.671336 6.139577 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913801 15 C 3.720041 3.692053 2.415368 2.486032 2.958765 16 C 3.617993 2.337407 3.603054 2.806887 3.189801 17 C 4.739976 1.344683 3.989208 4.125055 4.395926 18 C 5.670210 2.401868 3.558765 5.043544 5.340715 19 C 5.856435 3.583570 2.339762 4.857475 5.125919 20 C 5.130310 4.058307 1.353586 3.791022 4.065680 21 C 2.869468 4.874096 3.237228 2.400651 3.214617 22 C 1.743788 5.046265 4.662184 2.909038 3.875536 23 C 1.714952 6.074921 7.057900 4.514582 5.441577 24 C 2.543167 6.206872 6.648838 4.946413 5.920721 25 C 3.989188 7.223337 7.694775 6.401065 7.377735 26 C 4.705632 8.067588 9.028220 7.372825 8.335996 27 C 6.079492 9.153506 10.067856 8.703481 9.673115 28 C 6.767466 9.479551 9.956480 9.170770 10.148326 29 C 6.299385 8.779636 8.771143 8.418772 9.386803 30 C 4.984024 7.641895 7.562207 7.035097 8.002603 31 C 8.196991 10.736023 11.210939 10.596834 11.574255 32 H 7.352593 6.859504 5.487622 4.584222 3.633384 33 H 7.406391 7.252375 2.738015 4.923510 4.573562 34 H 3.017618 2.587213 4.482714 2.439741 2.839423 35 H 6.320952 2.660751 4.490154 6.026353 6.368011 36 H 3.733766 5.619684 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282463 6.154374 38 H 4.431441 8.050242 9.367161 7.234410 8.165441 39 H 6.775356 9.894396 11.080557 9.497886 10.455002 40 H 7.123134 9.273543 8.911476 9.030934 9.981061 41 H 4.918591 7.251448 6.640956 6.581440 7.521563 42 H 5.267239 6.497879 2.223771 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630582 6.149552 0.000000 10 N 15.698474 14.237288 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602474 13 C 3.608941 2.433206 1.453658 4.892455 12.324101 14 C 4.483129 2.890243 2.442485 3.774874 11.368317 15 C 4.964116 3.795441 3.314841 3.603984 10.971356 16 C 5.586573 4.289024 4.231402 4.024102 11.127835 17 C 6.166740 5.234510 5.155165 4.838883 11.390909 18 C 6.429928 5.897555 5.521067 5.127258 11.275213 19 C 5.686898 5.398756 4.754087 5.073493 11.463662 20 C 4.801852 4.315378 3.553544 4.521866 11.462432 21 C 5.792667 4.353047 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570373 7.251775 1.377656 6.860268 25 C 10.640890 8.983587 8.579218 2.458635 5.385824 26 C 11.817110 10.045030 9.752166 3.743095 4.826383 27 C 13.052003 11.345066 10.983972 4.878479 3.505832 28 C 13.232554 11.694452 11.182899 5.072188 2.591202 29 C 12.202178 10.805754 10.184563 4.219985 3.506254 30 C 10.875088 9.433782 8.845835 2.835835 4.827425 31 C 14.591538 13.099020 12.550815 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195921 33 H 2.149227 3.226973 2.128932 7.345488 14.520651 34 H 5.902490 4.280721 4.497707 4.100747 11.201963 35 H 7.461627 6.978970 6.604420 5.587447 11.057025 36 H 6.046035 4.896158 4.044030 2.566962 9.704903 37 H 10.040499 8.017501 8.055491 3.346295 7.734352 38 H 11.857099 9.960841 9.809836 4.102908 5.626898 39 H 13.959924 12.182707 11.890832 5.843226 3.488353 40 H 12.521303 11.278898 10.552410 4.848579 3.489119 41 H 10.100296 8.806522 8.111296 2.457489 5.644065 42 H 3.934505 3.309136 2.068756 4.954371 12.123712 43 H 4.151342 2.778081 2.083250 5.079796 12.381209 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719890 4.143920 2.696115 1.568246 0.000000 16 C 5.115323 5.056899 3.898079 2.589621 1.478262 17 C 5.832460 5.738396 4.983891 3.819809 2.449376 18 C 6.394715 5.870140 5.300776 4.368356 2.816526 19 C 5.872712 4.960473 4.503157 3.885031 2.437972 20 C 4.941531 3.921282 3.176177 2.672575 1.468644 21 C 5.499967 4.799820 2.594246 1.467274 1.580480 22 C 6.622864 6.176819 3.871144 2.617057 2.687348 23 C 8.502967 8.397654 6.064550 4.789326 4.902379 24 C 8.808653 8.382626 6.024780 4.833239 4.740563 25 C 10.211015 9.655027 7.301657 6.185093 5.972346 26 C 11.292110 10.882315 8.499747 7.339221 7.180895 27 C 12.584743 12.072600 9.697715 8.585134 8.354435 28 C 12.902696 12.175452 9.859666 8.844164 8.507142 29 C 11.977338 11.100027 8.855461 7.920876 7.522320 30 C 10.613430 9.796976 7.528746 6.552884 6.197250 31 C 14.299127 13.510749 11.216147 10.236596 9.862491 32 H 1.080591 3.137239 4.464567 4.891987 5.499668 33 H 3.151004 1.079890 2.879904 4.054631 4.431406 34 H 5.195353 5.483971 4.174865 2.766701 2.218417 35 H 7.450253 6.917075 6.345494 5.378437 3.813960 36 H 5.972807 4.902191 2.750790 2.174797 2.208852 37 H 9.268308 9.315182 7.001914 5.728460 5.882161 38 H 11.217547 11.003631 8.618979 7.404103 7.349502 39 H 13.432454 13.013860 10.621771 9.482102 9.286587 40 H 12.407603 11.373423 9.224080 8.393342 7.923989 41 H 9.942221 8.981095 6.797780 5.919258 5.502466 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743268 4.084231 3.662963 2.647669 22 C 3.118374 4.179777 4.712357 4.634717 3.879838 23 C 4.785091 5.671172 6.420940 6.698377 6.157609 24 C 4.861548 5.630310 6.081334 6.237288 5.773994 25 C 6.106580 6.701540 6.967097 7.141652 6.827677 26 C 7.153989 7.720877 8.096380 8.395804 8.117425 27 C 8.358923 8.824531 9.067537 9.361479 9.173697 28 C 8.657193 9.037997 9.059149 9.245286 9.129734 29 C 7.821915 8.191481 8.071242 8.128413 8.010767 30 C 6.520640 6.991308 6.967563 7.001200 6.781867 31 C 10.016601 10.325688 10.263519 10.451456 10.405246 32 H 5.662580 6.310556 6.998019 6.627922 5.797527 33 H 5.513411 6.102362 5.985127 4.898260 3.913941 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397462 4.404468 3.726555 2.718502 37 H 5.621055 6.457004 7.293889 7.672468 7.171128 38 H 7.188938 7.816322 8.373287 8.753841 8.425414 39 H 9.205858 9.663581 9.977288 10.338637 10.160345 40 H 8.326122 8.617656 8.320801 8.282792 8.231524 41 H 5.995430 6.455602 6.288987 6.172933 5.936984 42 H 4.304844 5.236587 5.258577 4.252262 2.951993 43 H 4.680393 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050969 9.478684 10.911475 33 H 5.010431 6.458290 8.786858 8.609058 9.785827 34 H 2.952023 3.072491 4.321411 4.695970 6.030483 35 H 4.931572 5.375935 6.850080 6.427588 7.134229 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650132 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759909 4.148450 6.475073 6.207049 7.351563 43 H 3.058293 4.074051 6.035941 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643400 12.776011 11.401627 33 H 11.073977 12.194322 12.174840 11.023087 9.775335 34 H 6.935533 8.212470 8.681232 7.985644 6.665623 35 H 8.198801 9.057214 8.981809 8.026156 7.048458 36 H 6.270958 7.330053 7.305117 6.205920 4.916730 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632121 9.740529 9.747867 8.641016 7.374921 43 H 8.488661 9.694645 9.918443 8.981493 7.667475 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461622 4.166458 0.000000 34 H 10.071464 5.609858 6.085945 0.000000 35 H 10.100513 8.019553 6.977644 4.187812 0.000000 36 H 8.619194 6.900444 4.881778 3.961064 5.186524 37 H 6.628317 9.737201 9.759494 5.031795 7.667884 38 H 4.579088 11.772755 11.295625 6.810868 8.526287 39 H 2.673641 14.052285 13.176611 8.979800 9.941836 40 H 2.673776 13.254810 11.196067 8.609074 8.220295 41 H 4.593491 10.782653 8.885059 6.287038 6.419824 42 H 11.050435 5.198708 2.576512 4.789808 6.249698 43 H 11.273958 4.796800 3.545866 4.768746 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634307 2.242992 0.000000 39 H 8.333624 4.693493 2.450771 0.000000 40 H 6.514508 6.336643 4.950947 4.298020 0.000000 41 H 4.098008 4.790011 4.289971 4.949520 2.475314 42 H 2.495094 7.476494 8.882476 10.717474 8.887507 43 H 3.194801 6.906397 8.552410 10.579255 9.395672 41 42 43 41 H 0.000000 42 H 6.536393 0.000000 43 H 7.011024 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637673 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404097528 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000039 -0.000023 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1212 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2907 1780. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001005 -0.000000020 -0.000000589 2 9 0.000000499 0.000001878 -0.000000510 3 9 0.000001317 -0.000000118 0.000000646 4 8 -0.000000421 -0.000000065 -0.000000261 5 1 -0.000000400 0.000000179 -0.000000151 6 7 0.000000941 -0.000000098 0.000000578 7 7 -0.000000104 -0.000000163 -0.000000020 8 7 0.000000460 -0.000000403 0.000000372 9 7 -0.000000315 -0.000000256 0.000000216 10 7 -0.000000642 -0.000000540 -0.000000024 11 6 0.000000402 0.000000035 0.000000154 12 6 0.000000946 -0.000000301 0.000000501 13 6 0.000000205 -0.000000639 0.000000489 14 6 0.000000160 -0.000000002 0.000000059 15 6 0.000000342 0.000000112 0.000000091 16 6 0.000000460 0.000000858 -0.000000181 17 6 0.000000849 0.000001259 -0.000000171 18 6 0.000001366 0.000001429 0.000000107 19 6 0.000001643 0.000000604 0.000000413 20 6 0.000001050 0.000000486 0.000000433 21 6 0.000000149 -0.000000241 0.000000132 22 6 -0.000000476 -0.000000184 -0.000000052 23 6 -0.000001215 0.000000136 -0.000000570 24 6 -0.000000614 -0.000000040 -0.000000394 25 6 -0.000000714 -0.000000251 -0.000000266 26 6 -0.000001152 -0.000000106 -0.000000545 27 6 -0.000001160 -0.000000282 -0.000000468 28 6 -0.000000651 -0.000000408 -0.000000215 29 6 -0.000000242 -0.000000503 0.000000063 30 6 -0.000000263 -0.000000477 0.000000010 31 6 -0.000000729 -0.000000578 -0.000000067 32 1 0.000000197 0.000000325 -0.000000043 33 1 0.000001233 -0.000000685 0.000000856 34 1 -0.000000104 0.000000989 -0.000000450 35 1 0.000001462 0.000001592 0.000000122 36 1 0.000000389 -0.000000510 0.000000406 37 1 -0.000001539 0.000000156 -0.000000827 38 1 -0.000001515 0.000000012 -0.000000740 39 1 -0.000001494 -0.000000155 -0.000000640 40 1 0.000000119 -0.000000660 0.000000344 41 1 0.000000077 -0.000000510 0.000000248 42 1 0.000000616 -0.000000836 0.000000637 43 1 -0.000000126 -0.000001021 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000654 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 0.000000054 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 113 DE= -1.82D-12 DEPred=-8.57D-12 R= 2.12D-01 Trust test= 2.12D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00211 0.00232 0.00348 0.00945 Eigenvalues --- 0.01191 0.01495 0.01538 0.01590 0.01826 Eigenvalues --- 0.01852 0.01939 0.01998 0.02049 0.02116 Eigenvalues --- 0.02136 0.02155 0.02172 0.02187 0.02219 Eigenvalues --- 0.02233 0.02237 0.02250 0.02264 0.02408 Eigenvalues --- 0.02457 0.02534 0.02587 0.02626 0.02734 Eigenvalues --- 0.02868 0.03728 0.04490 0.05301 0.05585 Eigenvalues --- 0.05724 0.05829 0.06434 0.06618 0.07199 Eigenvalues --- 0.07416 0.07960 0.09159 0.10121 0.12542 Eigenvalues --- 0.13037 0.14339 0.15776 0.15889 0.15929 Eigenvalues --- 0.15997 0.16003 0.16013 0.16023 0.16089 Eigenvalues --- 0.16730 0.17710 0.19720 0.20756 0.21325 Eigenvalues --- 0.22001 0.22440 0.22870 0.22895 0.23947 Eigenvalues --- 0.24209 0.24309 0.24427 0.24585 0.24995 Eigenvalues --- 0.25152 0.25635 0.26032 0.27228 0.28481 Eigenvalues --- 0.29324 0.29810 0.30730 0.31950 0.32368 Eigenvalues --- 0.33202 0.33864 0.34426 0.35025 0.35071 Eigenvalues --- 0.35260 0.35357 0.35398 0.35472 0.35487 Eigenvalues --- 0.35537 0.35615 0.35643 0.35823 0.35930 Eigenvalues --- 0.36003 0.36241 0.36771 0.40695 0.42252 Eigenvalues --- 0.42754 0.43167 0.43635 0.46048 0.46377 Eigenvalues --- 0.46880 0.47658 0.48313 0.49370 0.50116 Eigenvalues --- 0.51261 0.51593 0.52091 0.52754 0.53321 Eigenvalues --- 0.54343 0.56365 0.56726 0.59260 0.60779 Eigenvalues --- 0.65047 0.67078 1.33626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.92480886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 6.28058120D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013721 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 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96356 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 -0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 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A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 -0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00001 -0.00001 3.12508 D3 -0.00778 0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 3.14014 0.00000 0.00000 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2.45020 -0.00000 0.00000 0.00000 0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10062 0.00000 0.00000 -0.00000 -0.00000 0.10061 D44 2.67405 0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 0.00000 0.00000 -0.00000 -0.00000 -2.85202 D48 0.30403 0.00000 0.00000 -0.00000 -0.00000 0.30403 D49 -0.25662 -0.00000 0.00000 -0.00000 -0.00000 -0.25662 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32272 0.00000 0.00000 -0.00000 -0.00000 2.32272 D52 -0.80443 -0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02924 D54 3.04149 -0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48997 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 -0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 -0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00002 0.00002 -0.09036 D76 3.02406 -0.00000 0.00000 0.00001 0.00001 3.02407 D77 1.24878 0.00000 0.00000 0.00002 0.00002 1.24880 D78 -1.91997 -0.00000 0.00000 0.00001 0.00001 -1.91996 D79 -2.68707 0.00000 0.00000 0.00002 0.00002 -2.68706 D80 0.42736 -0.00000 0.00000 0.00001 0.00001 0.42737 D81 0.00528 -0.00000 0.00000 0.00000 0.00000 0.00529 D82 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13986 -0.00000 0.00000 0.00003 0.00003 3.13988 D84 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00098 D85 3.14021 0.00000 0.00000 0.00022 0.00022 3.14043 D86 -0.00139 0.00000 0.00000 0.00022 0.00022 -0.00117 D87 -0.00215 0.00000 0.00000 0.00023 0.00023 -0.00191 D88 3.13943 0.00000 0.00000 0.00023 0.00023 3.13967 D89 -3.14155 -0.00000 0.00000 0.00001 0.00001 -3.14154 D90 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 D91 0.00006 -0.00000 0.00000 0.00001 0.00001 0.00007 D92 -3.14144 0.00000 0.00000 0.00003 0.00003 -3.14141 D93 -3.14140 0.00000 0.00000 -0.00001 -0.00001 -3.14141 D94 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D95 0.00018 -0.00000 0.00000 -0.00001 -0.00001 0.00017 D96 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 -0.00000 0.00000 -0.00002 -0.00002 3.14127 D100 -0.00021 -0.00000 0.00000 -0.00001 -0.00001 -0.00022 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D104 0.00021 -0.00000 0.00000 -0.00001 -0.00001 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000776 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-7.449256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734425 5.275612 7.319847 2 9 0 -1.123703 7.877871 3.771980 3 9 0 3.834813 9.718630 3.963135 4 8 0 3.139248 5.677166 4.877640 5 1 0 3.376015 5.429662 3.957801 6 7 0 5.317167 7.407677 0.969213 7 7 0 4.493977 6.002627 2.518412 8 7 0 4.996582 7.113300 3.109798 9 7 0 2.017310 7.547402 8.471934 10 7 0 -0.449418 9.374784 15.437077 11 6 0 4.706564 6.229362 1.236516 12 6 0 5.477592 7.936942 2.169237 13 6 0 4.934305 7.259608 4.554732 14 6 0 3.530821 6.986888 5.059488 15 6 0 2.381060 8.044365 4.920966 16 6 0 1.044956 7.520036 4.567183 17 6 0 0.091371 8.347447 4.105547 18 6 0 0.283976 9.777905 4.193028 19 6 0 1.559416 10.217625 4.182356 20 6 0 2.589841 9.395669 4.384961 21 6 0 3.040303 7.614689 6.291621 22 6 0 2.291246 6.927531 7.363598 23 6 0 1.091178 5.481703 8.896179 24 6 0 1.333752 6.743498 9.357610 25 6 0 0.942741 7.293554 10.668693 26 6 0 0.246149 6.522662 11.606206 27 6 0 -0.114029 7.052488 12.832212 28 6 0 0.220501 8.374472 13.142537 29 6 0 0.916087 9.154872 12.215145 30 6 0 1.271134 8.614272 10.991253 31 6 0 -0.150256 8.927977 14.412017 32 1 0 4.411104 5.520667 0.476167 33 1 0 5.924915 8.892535 2.399253 34 1 0 0.837893 6.466564 4.696117 35 1 0 -0.579163 10.398235 4.428366 36 1 0 3.647527 8.419810 6.691314 37 1 0 0.581944 4.666747 9.388035 38 1 0 -0.020998 5.496503 11.382772 39 1 0 -0.653454 6.447191 13.551290 40 1 0 1.175190 10.179380 12.455933 41 1 0 1.809882 9.212398 10.267488 42 1 0 5.279416 8.255960 4.810999 43 1 0 5.595623 6.521709 5.015342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246714 0.000000 3 F 5.951433 5.292618 0.000000 4 O 2.845901 4.923245 4.201614 0.000000 5 H 3.744583 5.125984 4.313441 0.981540 0.000000 6 N 7.596861 7.039985 4.062197 4.797270 4.075816 7 N 5.585468 6.053619 4.041089 2.739922 1.910489 8 N 5.634118 6.203301 2.977522 2.938952 2.485958 9 N 2.562880 5.662573 5.324173 4.204222 5.168008 10 N 9.352101 11.780063 12.252519 11.749580 12.726811 11 C 6.837409 6.567966 4.513246 4.002397 3.132933 12 C 6.900925 6.793333 3.015162 4.232007 3.728544 13 C 4.671331 6.139577 2.757836 2.414668 2.476550 14 C 3.356296 4.910816 2.959192 1.379046 1.913800 15 C 3.720048 3.692053 2.415368 2.486032 2.958765 16 C 3.618006 2.337408 3.603053 2.806887 3.189804 17 C 4.739991 1.344683 3.989208 4.125055 4.395928 18 C 5.670224 2.401868 3.558765 5.043544 5.340717 19 C 5.856447 3.583571 2.339762 4.857474 5.125919 20 C 5.130318 4.058308 1.353587 3.791022 4.065679 21 C 2.869468 4.874094 3.237231 2.400652 3.214617 22 C 1.743788 5.046260 4.662187 2.909039 3.875537 23 C 1.714952 6.074926 7.057904 4.514582 5.441577 24 C 2.543168 6.206863 6.648841 4.946414 5.920721 25 C 3.989188 7.223314 7.694777 6.401067 7.377736 26 C 4.705632 8.067724 9.028248 7.372821 8.335995 27 C 6.079493 9.153606 10.067879 8.703478 9.673114 28 C 6.767467 9.479495 9.956477 9.170773 10.148328 29 C 6.299386 8.779436 8.771115 8.418780 9.386808 30 C 4.984025 7.641691 7.562176 7.035106 8.002607 31 C 8.196991 10.735954 11.210935 10.596838 11.574258 32 H 7.352593 6.859510 5.487618 4.584220 3.633382 33 H 7.406388 7.252374 2.738008 4.923508 4.573560 34 H 3.017631 2.587214 4.482713 2.439741 2.839426 35 H 6.320967 2.660751 4.490154 6.026352 6.368013 36 H 3.733764 5.619683 3.027370 3.327140 4.060394 37 H 2.444654 6.690338 8.095198 5.282463 6.154374 38 H 4.431440 8.050529 9.367211 7.234400 8.165437 39 H 6.775355 9.894588 11.080594 9.497880 10.454999 40 H 7.123135 9.273235 8.911426 9.030946 9.981067 41 H 4.918594 7.251104 6.640896 6.581455 7.521571 42 H 5.267234 6.497879 2.223770 3.351856 3.512669 43 H 4.666085 6.966668 3.798407 2.601151 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630583 6.149554 0.000000 10 N 15.698475 14.237293 13.665103 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602480 13 C 3.608942 2.433206 1.453658 4.892459 12.324117 14 C 4.483129 2.890244 2.442485 3.774875 11.368320 15 C 4.964116 3.795441 3.314841 3.603979 10.971336 16 C 5.586574 4.289026 4.231402 4.024090 11.127795 17 C 6.166742 5.234512 5.155166 4.838868 11.390849 18 C 6.429929 5.897557 5.521066 5.127243 11.275150 19 C 5.686896 5.398756 4.754085 5.073484 11.463618 20 C 4.801849 4.315377 3.553541 4.521861 11.462408 21 C 5.792667 4.353047 3.768610 2.409317 9.945625 22 C 7.090479 5.402157 5.044618 1.299112 8.870251 23 C 9.187227 7.247504 7.169135 2.303219 7.766136 24 C 9.309884 7.570373 7.251775 1.377656 6.860268 25 C 10.640890 8.983588 8.579221 2.458635 5.385825 26 C 11.817110 10.045023 9.752150 3.743095 4.826384 27 C 13.052003 11.345060 10.983960 4.878480 3.505833 28 C 13.232555 11.694455 11.182905 5.072189 2.591202 29 C 12.202179 10.805765 10.184586 4.219985 3.506254 30 C 10.875089 9.433793 8.845859 2.835835 4.827424 31 C 14.591540 13.099024 12.550824 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195917 33 H 2.149227 3.226972 2.128932 7.345489 14.520659 34 H 5.902491 4.280723 4.497708 4.100735 11.201925 35 H 7.461628 6.978972 6.604420 5.587429 11.056944 36 H 6.046036 4.896158 4.044030 2.566966 9.704911 37 H 10.040498 8.017500 8.055490 3.346295 7.734353 38 H 11.857099 9.960825 9.809804 4.102909 5.626899 39 H 13.959925 12.182696 11.890810 5.843226 3.488355 40 H 12.521304 11.278916 10.552447 4.848579 3.489118 41 H 10.100297 8.806542 8.111339 2.457489 5.644063 42 H 3.934506 3.309136 2.068757 4.954375 12.123730 43 H 4.151342 2.778080 2.083249 5.079803 12.381241 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719891 4.143918 2.696114 1.568246 0.000000 16 C 5.115326 5.056898 3.898079 2.589621 1.478262 17 C 5.832463 5.738396 4.983891 3.819809 2.449376 18 C 6.394717 5.870138 5.300775 4.368356 2.816526 19 C 5.872712 4.960470 4.503155 3.885030 2.437971 20 C 4.941530 3.921278 3.176175 2.672575 1.468644 21 C 5.499967 4.799820 2.594245 1.467274 1.580480 22 C 6.622864 6.176819 3.871145 2.617057 2.687347 23 C 8.502966 8.397653 6.064547 4.789325 4.902382 24 C 8.808652 8.382626 6.024781 4.833239 4.740561 25 C 10.211015 9.655029 7.301661 6.185094 5.972340 26 C 11.292112 10.882305 8.499716 7.339216 7.180937 27 C 12.584745 12.072593 9.697692 8.585130 8.354466 28 C 12.902697 12.175457 9.859678 8.844167 8.507128 29 C 11.977337 11.100042 8.855508 7.920884 7.522261 30 C 10.613429 9.796991 7.528794 6.552893 6.197187 31 C 14.299128 13.510755 11.216162 10.236599 9.862474 32 H 1.080591 3.137239 4.464567 4.891987 5.499669 33 H 3.151004 1.079890 2.879904 4.054631 4.431403 34 H 5.195355 5.483971 4.174865 2.766701 2.218417 35 H 7.450256 6.917074 6.345493 5.378436 3.813959 36 H 5.972808 4.902191 2.750790 2.174797 2.208852 37 H 9.268307 9.315181 7.001914 5.728459 5.882162 38 H 11.217550 11.003611 8.618915 7.404092 7.349586 39 H 13.432456 13.013847 10.621729 9.482095 9.286642 40 H 12.407600 11.373447 9.224152 8.393354 7.923897 41 H 9.942220 8.981122 6.797867 5.919273 5.502350 42 H 4.148757 2.668324 1.085123 2.174828 2.908149 43 H 3.892995 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638949 3.743267 4.084230 3.662963 2.647670 22 C 3.118371 4.179773 4.712354 4.634716 3.879838 23 C 4.785096 5.671177 6.420947 6.698382 6.157614 24 C 4.861543 5.630304 6.081329 6.237286 5.773994 25 C 6.106567 6.701522 6.967080 7.141642 6.827673 26 C 7.154068 7.720989 8.096496 8.395890 8.117477 27 C 8.358980 8.824612 9.067624 9.361544 9.173737 28 C 8.657163 9.037952 9.059104 9.245255 9.129718 29 C 7.821803 8.191316 8.071065 8.128285 8.010693 30 C 6.520520 6.991136 6.967380 7.001066 6.781789 31 C 10.016566 10.325634 10.263463 10.451418 10.405226 32 H 5.662583 6.310561 6.998023 6.627924 5.797526 33 H 5.513409 6.102360 5.985123 4.898255 3.913937 34 H 1.081342 2.108029 3.394835 3.854218 3.427213 35 H 3.307728 2.181642 1.088670 2.160246 3.324095 36 H 3.477772 4.397461 4.404466 3.726555 2.718504 37 H 5.621054 6.457003 7.293889 7.672470 7.171130 38 H 7.189102 7.816553 8.373519 8.754009 8.425516 39 H 9.205963 9.663735 9.977449 10.338756 10.160416 40 H 8.325950 8.617400 8.320519 8.282582 8.231405 41 H 5.995221 6.455303 6.288660 6.172686 5.936839 42 H 4.304844 5.236586 5.258576 4.252260 2.951992 43 H 4.680392 5.870079 6.284314 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890043 2.424744 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211310 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621363 5.702742 4.228292 32 H 6.331156 7.342327 9.050968 9.478684 10.911474 33 H 5.010430 6.458290 8.786855 8.609057 9.785828 34 H 2.952021 3.072487 4.321414 4.695964 6.030470 35 H 4.931570 5.375930 6.850086 6.427581 7.134208 36 H 1.084756 2.125644 4.475357 3.908032 4.940027 37 H 4.931701 3.482987 1.079535 2.208853 2.944550 38 H 6.306987 4.852636 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458041 3.726247 4.039197 2.673958 2.143563 42 H 2.759909 4.148451 6.475070 6.207050 7.351568 43 H 3.058293 4.074053 6.035937 6.088352 7.362434 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925964 13.247458 13.643397 12.776000 11.401616 33 H 11.073963 12.194312 12.174846 11.023108 9.775356 34 H 6.935606 8.212521 8.681203 7.985542 6.665515 35 H 8.198939 9.057318 8.981751 8.025936 7.048235 36 H 6.270941 7.330041 7.305124 6.205947 4.916761 37 H 2.911607 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632087 9.740505 9.747881 8.641067 7.374975 43 H 8.488602 9.694602 9.918466 8.981579 7.667565 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461629 4.166459 0.000000 34 H 10.071430 5.609861 6.085943 0.000000 35 H 10.100441 8.019558 6.977640 4.187812 0.000000 36 H 8.619202 6.900444 4.881777 3.961063 5.186521 37 H 6.628318 9.737199 9.759493 5.031794 7.667884 38 H 4.579089 11.772771 11.295597 6.811025 8.526563 39 H 2.673642 14.052296 13.176591 8.979898 9.942032 40 H 2.673777 13.254793 11.196100 8.608920 8.219944 41 H 4.593491 10.782635 8.885096 6.286855 6.419431 42 H 11.050452 5.198708 2.576512 4.789808 6.249696 43 H 11.273986 4.796799 3.545867 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634273 2.242991 0.000000 39 H 8.333602 4.693493 2.450771 0.000000 40 H 6.514550 6.336644 4.950947 4.298020 0.000000 41 H 4.098068 4.790012 4.289971 4.949520 2.475313 42 H 2.495094 7.476493 8.882409 10.717428 8.887588 43 H 3.194801 6.906396 8.552289 10.579174 9.395807 41 42 43 41 H 0.000000 42 H 6.536491 0.000000 43 H 7.011183 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202533 0.0637676 0.0616414 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4410181559 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000153 0.000119 -0.000078 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2606 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2886 851. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000920 0.000000322 -0.000000502 2 9 0.000000664 0.000001936 -0.000000479 3 9 0.000001154 -0.000000109 0.000000723 4 8 -0.000000525 -0.000000059 0.000000052 5 1 -0.000000383 0.000000116 -0.000000332 6 7 0.000000902 -0.000000278 0.000000580 7 7 0.000000162 -0.000000063 0.000000104 8 7 0.000000395 -0.000000445 0.000000384 9 7 -0.000000220 -0.000000253 -0.000000160 10 7 -0.000000598 -0.000000770 -0.000000369 11 6 0.000000298 0.000000191 -0.000000021 12 6 0.000000869 -0.000000372 0.000000693 13 6 0.000000337 -0.000000749 0.000000389 14 6 0.000000305 0.000000085 -0.000000007 15 6 0.000000366 0.000000119 0.000000048 16 6 0.000000354 0.000000832 -0.000000223 17 6 0.000000691 0.000001593 -0.000000151 18 6 0.000001219 0.000001036 0.000000104 19 6 0.000001507 0.000000732 0.000000434 20 6 0.000001396 0.000000501 0.000000395 21 6 -0.000000105 -0.000000305 0.000000275 22 6 -0.000000202 -0.000000182 -0.000000211 23 6 -0.000001239 -0.000000057 -0.000000497 24 6 -0.000000753 -0.000000212 -0.000000283 25 6 -0.000000749 -0.000000258 -0.000000236 26 6 -0.000001221 -0.000000123 -0.000000363 27 6 -0.000001118 -0.000000190 -0.000000608 28 6 -0.000000712 -0.000000411 -0.000000112 29 6 -0.000000272 -0.000000690 0.000000124 30 6 -0.000000229 -0.000000265 0.000000123 31 6 -0.000000685 -0.000000329 0.000000071 32 1 0.000000214 0.000000324 -0.000000055 33 1 0.000001259 -0.000000594 0.000000797 34 1 -0.000000110 0.000000922 -0.000000403 35 1 0.000001520 0.000001597 0.000000076 36 1 0.000000358 -0.000000543 0.000000337 37 1 -0.000001576 0.000000133 -0.000000810 38 1 -0.000001567 0.000000007 -0.000000778 39 1 -0.000001549 -0.000000151 -0.000000675 40 1 0.000000163 -0.000000658 0.000000346 41 1 0.000000129 -0.000000516 0.000000264 42 1 0.000000611 -0.000000867 0.000000617 43 1 -0.000000141 -0.000000996 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000659 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 0.000000055 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 114 DE= 4.59D-11 DEPred=-7.45D-11 R=-6.17D-01 Trust test=-6.17D-01 RLast= 4.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00220 0.00244 0.00340 0.00934 Eigenvalues --- 0.01185 0.01494 0.01544 0.01590 0.01826 Eigenvalues --- 0.01851 0.01937 0.02000 0.02046 0.02117 Eigenvalues --- 0.02137 0.02158 0.02172 0.02186 0.02218 Eigenvalues --- 0.02234 0.02237 0.02250 0.02263 0.02412 Eigenvalues --- 0.02456 0.02534 0.02587 0.02627 0.02722 Eigenvalues --- 0.02894 0.03735 0.04424 0.05302 0.05574 Eigenvalues --- 0.05726 0.05826 0.06427 0.06598 0.07223 Eigenvalues --- 0.07404 0.07954 0.09174 0.10108 0.12552 Eigenvalues --- 0.13043 0.14500 0.15799 0.15895 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16026 0.16087 Eigenvalues --- 0.16726 0.17729 0.19750 0.20760 0.21326 Eigenvalues --- 0.22009 0.22468 0.22872 0.22897 0.23958 Eigenvalues --- 0.24268 0.24309 0.24423 0.24597 0.24996 Eigenvalues --- 0.25152 0.25638 0.26068 0.27254 0.28514 Eigenvalues --- 0.29395 0.29874 0.30803 0.31959 0.32371 Eigenvalues --- 0.33206 0.33872 0.34443 0.35027 0.35074 Eigenvalues --- 0.35282 0.35362 0.35398 0.35473 0.35491 Eigenvalues --- 0.35542 0.35616 0.35652 0.35823 0.35942 Eigenvalues --- 0.36006 0.36239 0.36796 0.40687 0.42255 Eigenvalues --- 0.42756 0.43282 0.43977 0.46052 0.46437 Eigenvalues --- 0.46894 0.47767 0.48304 0.49434 0.50123 Eigenvalues --- 0.51320 0.51740 0.52103 0.52843 0.53379 Eigenvalues --- 0.54369 0.56363 0.56760 0.59257 0.60786 Eigenvalues --- 0.65043 0.67105 1.34245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.24648579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64104 0.35896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.734488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734416 5.275623 7.319846 2 9 0 -1.123708 7.877807 3.771944 3 9 0 3.834779 9.718639 3.963122 4 8 0 3.139266 5.677171 4.877653 5 1 0 3.376035 5.429665 3.957815 6 7 0 5.317185 7.407684 0.969223 7 7 0 4.493994 6.002638 2.518425 8 7 0 4.996589 7.113318 3.109808 9 7 0 2.017302 7.547412 8.471934 10 7 0 -0.449370 9.374769 15.437103 11 6 0 4.706587 6.229368 1.236529 12 6 0 5.477599 7.936958 2.169246 13 6 0 4.934303 7.259635 4.554741 14 6 0 3.530819 6.986900 5.059492 15 6 0 2.381044 8.044358 4.920954 16 6 0 1.044950 7.520008 4.567166 17 6 0 0.091356 8.347403 4.105518 18 6 0 0.283940 9.777864 4.192991 19 6 0 1.559373 10.217602 4.182325 20 6 0 2.589809 9.395663 4.384943 21 6 0 3.040285 7.614704 6.291617 22 6 0 2.291235 6.927542 7.363596 23 6 0 1.091172 5.481712 8.896179 24 6 0 1.333746 6.743506 9.357611 25 6 0 0.942742 7.293560 10.668697 26 6 0 0.246070 6.522696 11.606174 27 6 0 -0.114096 7.052517 12.832185 28 6 0 0.220525 8.374468 13.142552 29 6 0 0.916188 9.154841 12.215194 30 6 0 1.271223 8.614246 10.991297 31 6 0 -0.150219 8.927969 14.412038 32 1 0 4.411136 5.520667 0.476182 33 1 0 5.924915 8.892555 2.399258 34 1 0 0.837901 6.466534 4.696104 35 1 0 -0.579210 10.398183 4.428318 36 1 0 3.647494 8.419838 6.691306 37 1 0 0.581946 4.666753 9.388039 38 1 0 -0.021154 5.496565 11.382704 39 1 0 -0.653584 6.447243 13.551234 40 1 0 1.175361 10.179324 12.456015 41 1 0 1.810030 9.212351 10.267559 42 1 0 5.279400 8.255993 4.811003 43 1 0 5.595627 6.521746 5.015358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313440 0.981540 0.000000 6 N 7.596863 7.039983 4.062200 4.797273 4.075820 7 N 5.585469 6.053606 4.041086 2.739922 1.910490 8 N 5.634121 6.203298 2.977523 2.938953 2.485960 9 N 2.562880 5.662597 5.324174 4.204219 5.168005 10 N 9.352100 11.780134 12.252527 11.749576 12.726808 11 C 6.837410 6.567955 4.513244 4.002399 3.132936 12 C 6.900928 6.793335 3.015168 4.232010 3.728548 13 C 4.671336 6.139577 2.757837 2.414668 2.476552 14 C 3.356298 4.910817 2.959191 1.379046 1.913800 15 C 3.720041 3.692053 2.415368 2.486031 2.958761 16 C 3.617993 2.337408 3.603053 2.806887 3.189796 17 C 4.739977 1.344683 3.989208 4.125055 4.395921 18 C 5.670209 2.401868 3.558764 5.043544 5.340711 19 C 5.856435 3.583570 2.339762 4.857474 5.125915 20 C 5.130310 4.058308 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046267 4.662185 2.909037 3.875535 23 C 1.714952 6.074928 7.057902 4.514581 5.441576 24 C 2.543168 6.206882 6.648841 4.946412 5.920719 25 C 3.989188 7.223348 7.694779 6.401064 7.377734 26 C 4.705632 8.067699 9.028240 7.372821 8.335994 27 C 6.079492 9.153599 10.067874 8.703477 9.673112 28 C 6.767467 9.479552 9.956483 9.170769 10.148325 29 C 6.299385 8.779548 8.771130 8.418775 9.386804 30 C 4.984025 7.641799 7.562192 7.035101 8.002604 31 C 8.196991 10.736020 11.210941 10.596834 11.574255 32 H 7.352592 6.859494 5.487614 4.584222 3.633385 33 H 7.406393 7.252383 2.738020 4.923512 4.573565 34 H 3.017620 2.587213 4.482714 2.439741 2.839418 35 H 6.320950 2.660751 4.490154 6.026352 6.368006 36 H 3.733766 5.619684 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095196 5.282463 6.154372 38 H 4.431440 8.050441 9.367194 7.234402 8.165436 39 H 6.775355 9.894546 11.080583 9.497881 10.454998 40 H 7.123134 9.273390 8.911451 9.030939 9.981063 41 H 4.918593 7.251265 6.640923 6.581448 7.521566 42 H 5.267239 6.497881 2.223772 3.351856 3.512671 43 H 4.666094 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197526 6.630581 6.149552 0.000000 10 N 15.698476 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602476 13 C 3.608941 2.433207 1.453658 4.892455 12.324104 14 C 4.483131 2.890241 2.442484 3.774874 11.368318 15 C 4.964117 3.795435 3.314840 3.603987 10.971355 16 C 5.586573 4.289016 4.231399 4.024107 11.127833 17 C 6.166741 5.234501 5.155163 4.838889 11.390904 18 C 6.429929 5.897547 5.521065 5.127262 11.275207 19 C 5.686898 5.398748 4.754085 5.073496 11.463658 20 C 4.801851 4.315370 3.553541 4.521869 11.462430 21 C 5.792668 4.353045 3.768610 2.409316 9.945624 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247504 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640892 8.983585 8.579218 2.458635 5.385824 26 C 11.817112 10.045023 9.752154 3.743095 4.826384 27 C 13.052004 11.345060 10.983962 4.878480 3.505833 28 C 13.232556 11.694451 11.182899 5.072189 2.591202 29 C 12.202180 10.805758 10.184574 4.219985 3.506254 30 C 10.875090 9.433786 8.845848 2.835835 4.827424 31 C 14.591540 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345491 14.520656 34 H 5.902490 4.280713 4.497705 4.100753 11.201962 35 H 7.461628 6.978961 6.604418 5.587450 11.057015 36 H 6.046037 4.896157 4.044031 2.566961 9.704904 37 H 10.040501 8.017500 8.055491 3.346295 7.734353 38 H 11.857101 9.960829 9.809814 4.102909 5.626899 39 H 13.959926 12.182697 11.890816 5.843226 3.488354 40 H 12.521305 11.278905 10.552429 4.848579 3.489119 41 H 10.100297 8.806531 8.111319 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123715 43 H 4.151341 2.778083 2.083249 5.079795 12.381216 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143922 2.696114 1.568245 0.000000 16 C 5.115318 5.056901 3.898079 2.589621 1.478262 17 C 5.832454 5.738399 4.983891 3.819809 2.449376 18 C 6.394709 5.870143 5.300775 4.368356 2.816526 19 C 5.872706 4.960476 4.503156 3.885029 2.437971 20 C 4.941526 3.921284 3.176177 2.672574 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176821 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064549 4.789326 4.902381 24 C 8.808652 8.382627 6.024778 4.833239 4.740566 25 C 10.211015 9.655028 7.301655 6.185093 5.972350 26 C 11.292111 10.882309 8.499724 7.339217 7.180928 27 C 12.584744 12.072596 9.697696 8.585131 8.354463 28 C 12.902696 12.175454 9.859668 8.844165 8.507143 29 C 11.977337 11.100036 8.855484 7.920880 7.522294 30 C 10.613429 9.796985 7.528770 6.552889 6.197220 31 C 14.299127 13.510752 11.216149 10.236597 9.862491 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195348 5.483973 4.174865 2.766702 2.218418 35 H 7.450248 6.917079 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217549 11.003619 8.618936 7.404096 7.349559 39 H 13.432456 13.013852 10.621740 9.482097 9.286629 40 H 12.407601 11.373437 9.224118 8.393349 7.923944 41 H 9.942220 8.981112 6.797828 5.919266 5.502404 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118376 4.179779 4.712357 4.634717 3.879838 23 C 4.785096 5.671177 6.420944 6.698379 6.157611 24 C 4.861556 5.630319 6.081342 6.237293 5.773998 25 C 6.106588 6.701549 6.967105 7.141658 6.827682 26 C 7.154053 7.720967 8.096470 8.395869 8.117464 27 C 8.358976 8.824605 9.067614 9.361535 9.173731 28 C 8.657195 9.037997 9.059149 9.245286 9.129735 29 C 7.821867 8.191408 8.071161 8.128354 8.010733 30 C 6.520585 6.991227 6.967475 7.001134 6.781829 31 C 10.016601 10.325685 10.263515 10.451454 10.405246 32 H 5.662572 6.310548 6.998011 6.627914 5.797520 33 H 5.513417 6.102370 5.985136 4.898268 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621055 6.457003 7.293887 7.672467 7.171128 38 H 7.189052 7.816481 8.373445 8.753954 8.425483 39 H 9.205940 9.663700 9.977410 10.338726 10.160398 40 H 8.326038 8.617528 8.320658 8.282685 8.231463 41 H 5.995320 6.455442 6.288810 6.172797 5.936904 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050969 9.478684 10.911475 33 H 5.010434 6.458294 8.786860 8.609060 9.785829 34 H 2.952024 3.072494 4.321417 4.695979 6.030491 35 H 4.931570 5.375934 6.850084 6.427596 7.134238 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148450 6.475072 6.207048 7.351562 43 H 3.058295 4.074051 6.035939 6.088346 7.362423 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247456 13.643399 12.776005 11.401620 33 H 11.073970 12.194316 12.174844 11.023100 9.775349 34 H 6.935595 8.212520 8.681235 7.985602 6.665575 35 H 8.198908 9.057306 8.981807 8.026055 7.048349 36 H 6.270945 7.330042 7.305118 6.205933 4.916745 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632096 9.740509 9.747869 8.641041 7.374949 43 H 8.488616 9.694608 9.918446 8.981535 7.667521 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461627 4.166459 0.000000 34 H 10.071465 5.609850 6.085950 0.000000 35 H 10.100506 8.019545 6.977653 4.187812 0.000000 36 H 8.619195 6.900443 4.881781 3.961065 5.186521 37 H 6.628318 9.737200 9.759497 5.031797 7.667881 38 H 4.579089 11.772766 11.295609 6.810979 8.526475 39 H 2.673642 14.052293 13.176600 8.979879 9.941985 40 H 2.673776 13.254800 11.196088 8.609000 8.220117 41 H 4.593491 10.782641 8.885083 6.286943 6.419610 42 H 11.050438 5.198708 2.576512 4.789809 6.249699 43 H 11.273963 4.796801 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634284 2.242991 0.000000 39 H 8.333608 4.693493 2.450771 0.000000 40 H 6.514530 6.336644 4.950947 4.298020 0.000000 41 H 4.098041 4.790012 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882431 10.717440 8.887550 43 H 3.194804 6.906398 8.552328 10.579195 9.395743 41 42 43 41 H 0.000000 42 H 6.536448 0.000000 43 H 7.011113 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404899437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000049 -0.000041 0.000026 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3324 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2754 1236. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000986 0.000000117 -0.000000495 2 9 0.000000657 0.000001922 -0.000000462 3 9 0.000001405 -0.000000070 0.000000667 4 8 -0.000000440 -0.000000004 -0.000000206 5 1 -0.000000387 0.000000061 -0.000000234 6 7 0.000000858 -0.000000123 0.000000445 7 7 0.000000118 -0.000000064 0.000000097 8 7 0.000000412 -0.000000391 0.000000383 9 7 -0.000000262 -0.000000237 -0.000000082 10 7 -0.000000666 -0.000000603 -0.000000085 11 6 0.000000371 0.000000083 0.000000130 12 6 0.000000885 -0.000000446 0.000000618 13 6 0.000000258 -0.000000666 0.000000343 14 6 0.000000058 -0.000000154 0.000000129 15 6 0.000000525 0.000000235 0.000000131 16 6 0.000000308 0.000000923 -0.000000213 17 6 0.000000762 0.000001422 -0.000000189 18 6 0.000001294 0.000001221 0.000000144 19 6 0.000001377 0.000000850 0.000000405 20 6 0.000001097 0.000000231 0.000000425 21 6 0.000000091 -0.000000236 0.000000151 22 6 -0.000000302 -0.000000128 -0.000000114 23 6 -0.000001151 0.000000032 -0.000000575 24 6 -0.000000752 -0.000000157 -0.000000272 25 6 -0.000000718 -0.000000235 -0.000000254 26 6 -0.000001196 -0.000000139 -0.000000530 27 6 -0.000001187 -0.000000268 -0.000000478 28 6 -0.000000688 -0.000000426 -0.000000173 29 6 -0.000000199 -0.000000499 0.000000076 30 6 -0.000000231 -0.000000432 0.000000060 31 6 -0.000000674 -0.000000489 -0.000000066 32 1 0.000000211 0.000000343 -0.000000028 33 1 0.000001253 -0.000000617 0.000000860 34 1 -0.000000086 0.000000950 -0.000000421 35 1 0.000001554 0.000001547 0.000000081 36 1 0.000000358 -0.000000556 0.000000393 37 1 -0.000001569 0.000000153 -0.000000814 38 1 -0.000001552 0.000000011 -0.000000750 39 1 -0.000001523 -0.000000154 -0.000000669 40 1 0.000000137 -0.000000668 0.000000339 41 1 0.000000105 -0.000000501 0.000000256 42 1 0.000000602 -0.000000841 0.000000627 43 1 -0.000000127 -0.000001000 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000017 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 115 DE= -4.96D-11 DEPred=-2.73D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00216 0.00248 0.00342 0.00950 Eigenvalues --- 0.01188 0.01507 0.01543 0.01591 0.01826 Eigenvalues --- 0.01851 0.01937 0.01999 0.02049 0.02116 Eigenvalues --- 0.02136 0.02158 0.02172 0.02187 0.02219 Eigenvalues --- 0.02234 0.02237 0.02250 0.02263 0.02412 Eigenvalues --- 0.02457 0.02533 0.02587 0.02627 0.02726 Eigenvalues --- 0.02883 0.03736 0.04438 0.05305 0.05570 Eigenvalues --- 0.05725 0.05821 0.06431 0.06604 0.07221 Eigenvalues --- 0.07401 0.07975 0.09165 0.10124 0.12530 Eigenvalues --- 0.13045 0.14448 0.15811 0.15893 0.15929 Eigenvalues --- 0.15997 0.16003 0.16014 0.16025 0.16087 Eigenvalues --- 0.16750 0.17721 0.19750 0.20764 0.21323 Eigenvalues --- 0.22011 0.22511 0.22868 0.22896 0.23957 Eigenvalues --- 0.24251 0.24310 0.24420 0.24600 0.24995 Eigenvalues --- 0.25152 0.25637 0.26046 0.27260 0.28519 Eigenvalues --- 0.29393 0.29852 0.30822 0.31967 0.32391 Eigenvalues --- 0.33207 0.33878 0.34436 0.35024 0.35075 Eigenvalues --- 0.35281 0.35360 0.35398 0.35474 0.35492 Eigenvalues --- 0.35546 0.35616 0.35653 0.35823 0.35942 Eigenvalues --- 0.36006 0.36239 0.36798 0.40697 0.42266 Eigenvalues --- 0.42759 0.43353 0.43942 0.46051 0.46411 Eigenvalues --- 0.46889 0.47731 0.48301 0.49423 0.50142 Eigenvalues --- 0.51311 0.51732 0.52070 0.52844 0.53368 Eigenvalues --- 0.54363 0.56365 0.56758 0.59248 0.60799 Eigenvalues --- 0.65041 0.67145 1.33811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.12381770D-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= 4.85908884D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 -0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 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0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07649 0.00000 0.00000 -0.00000 -0.00000 2.07649 A75 2.09786 -0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 0.00000 0.00000 0.00000 0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D5 -0.81327 0.00000 0.00000 0.00000 0.00000 -0.81327 D6 1.73323 0.00000 0.00000 0.00000 0.00000 1.73323 D7 2.95420 -0.00000 0.00000 0.00000 0.00000 2.95420 D8 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D9 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D10 0.00767 -0.00000 0.00000 -0.00000 -0.00000 0.00767 D11 -3.13197 0.00000 0.00000 0.00000 0.00000 -3.13197 D12 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D13 3.12646 -0.00000 0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D17 3.13469 0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 0.00000 0.00000 0.00000 0.00000 -3.12949 D19 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D20 -0.87090 -0.00000 0.00000 -0.00000 -0.00000 -0.87090 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18543 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -2.56365 D41 2.45020 -0.00000 0.00000 0.00000 0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 -0.00000 -0.00000 -0.07544 D43 0.10062 -0.00000 0.00000 -0.00000 -0.00000 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 -0.00000 -0.00000 -2.85202 D48 0.30403 -0.00000 0.00000 -0.00000 -0.00000 0.30403 D49 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 -0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 -0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 -0.00000 0.00000 -0.00000 -0.00000 0.02924 D54 3.04149 0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 -0.00000 -0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48998 D57 1.18967 -0.00000 0.00000 -0.00000 -0.00000 1.18967 D58 -2.08127 0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 -0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 -0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09038 -0.00000 0.00000 0.00000 0.00000 -0.09038 D76 3.02405 0.00000 0.00000 0.00000 0.00000 3.02405 D77 1.24878 0.00000 0.00000 0.00000 0.00000 1.24878 D78 -1.91998 0.00000 0.00000 0.00000 0.00000 -1.91998 D79 -2.68708 -0.00000 0.00000 0.00000 0.00000 -2.68707 D80 0.42735 0.00000 0.00000 0.00000 0.00000 0.42735 D81 0.00529 0.00000 0.00000 -0.00000 -0.00000 0.00529 D82 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D84 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D85 3.14035 -0.00000 0.00000 -0.00004 -0.00004 3.14031 D86 -0.00125 -0.00000 0.00000 -0.00004 -0.00004 -0.00129 D87 -0.00200 -0.00000 0.00000 -0.00004 -0.00004 -0.00204 D88 3.13958 -0.00000 0.00000 -0.00004 -0.00004 3.13954 D89 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D90 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D91 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D93 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.324709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734430 5.275621 7.319851 2 9 0 -1.123711 7.877785 3.771948 3 9 0 3.834766 9.718643 3.963119 4 8 0 3.139275 5.677172 4.877656 5 1 0 3.376046 5.429665 3.957818 6 7 0 5.317180 7.407689 0.969221 7 7 0 4.494002 6.002640 2.518427 8 7 0 4.996589 7.113325 3.109806 9 7 0 2.017302 7.547414 8.471934 10 7 0 -0.449368 9.374770 15.437104 11 6 0 4.706592 6.229369 1.236531 12 6 0 5.477592 7.936967 2.169242 13 6 0 4.934304 7.259645 4.554740 14 6 0 3.530822 6.986903 5.059492 15 6 0 2.381041 8.044356 4.920954 16 6 0 1.044949 7.519998 4.567167 17 6 0 0.091351 8.347387 4.105519 18 6 0 0.283927 9.777850 4.192991 19 6 0 1.559358 10.217594 4.182323 20 6 0 2.589798 9.395660 4.384940 21 6 0 3.040285 7.614706 6.291616 22 6 0 2.291240 6.927543 7.363598 23 6 0 1.091183 5.481710 8.896183 24 6 0 1.333750 6.743507 9.357611 25 6 0 0.942743 7.293562 10.668697 26 6 0 0.246030 6.522712 11.606155 27 6 0 -0.114135 7.052533 12.832167 28 6 0 0.220526 8.374470 13.142551 29 6 0 0.916229 9.154828 12.215211 30 6 0 1.271263 8.614234 10.991314 31 6 0 -0.150217 8.927970 14.412038 32 1 0 4.411145 5.520664 0.476185 33 1 0 5.924901 8.892567 2.399252 34 1 0 0.837906 6.466523 4.696108 35 1 0 -0.579226 10.398164 4.428317 36 1 0 3.647491 8.419844 6.691304 37 1 0 0.581965 4.666748 9.388046 38 1 0 -0.021228 5.496594 11.382670 39 1 0 -0.653655 6.447270 13.551202 40 1 0 1.175432 10.179300 12.456046 41 1 0 1.810100 9.212328 10.267589 42 1 0 5.279395 8.256005 4.810999 43 1 0 5.595632 6.521761 5.015358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596862 7.039982 4.062202 4.797272 4.075819 7 N 5.585469 6.053609 4.041089 2.739922 1.910491 8 N 5.634121 6.203298 2.977525 2.938953 2.485960 9 N 2.562880 5.662595 5.324173 4.204220 5.168006 10 N 9.352100 11.780134 12.252525 11.749576 12.726808 11 C 6.837409 6.567956 4.513247 4.002398 3.132936 12 C 6.900927 6.793333 3.015169 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806887 3.189798 17 C 4.739977 1.344683 3.989208 4.125056 4.395923 18 C 5.670209 2.401868 3.558765 5.043544 5.340713 19 C 5.856435 3.583570 2.339762 4.857474 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514582 5.441576 24 C 2.543167 6.206879 6.648839 4.946413 5.920720 25 C 3.989188 7.223344 7.694777 6.401065 7.377734 26 C 4.705632 8.067665 9.028233 7.372822 8.335994 27 C 6.079492 9.153570 10.067868 8.703478 9.673113 28 C 6.767467 9.479551 9.956481 9.170769 10.148325 29 C 6.299385 8.779573 8.771133 8.418774 9.386804 30 C 4.984025 7.641827 7.562195 7.035100 8.002603 31 C 8.196991 10.736019 11.210939 10.596834 11.574255 32 H 7.352592 6.859497 5.487618 4.584222 3.633384 33 H 7.406392 7.252380 2.738018 4.923511 4.573564 34 H 3.017620 2.587213 4.482714 2.439741 2.839419 35 H 6.320950 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282463 6.154373 38 H 4.431440 8.050381 9.367184 7.234404 8.165438 39 H 6.775355 9.894500 11.080574 9.497883 10.454999 40 H 7.123134 9.273434 8.911457 9.030938 9.981062 41 H 4.918592 7.251318 6.640932 6.581445 7.521565 42 H 5.267239 6.497880 2.223772 3.351856 3.512671 43 H 4.666094 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892455 12.324103 14 C 4.483130 2.890242 2.442484 3.774874 11.368318 15 C 4.964116 3.795436 3.314840 3.603986 10.971355 16 C 5.586572 4.289018 4.231400 4.024105 11.127833 17 C 6.166740 5.234504 5.155164 4.838886 11.390904 18 C 6.429929 5.897550 5.521065 5.127259 11.275206 19 C 5.686898 5.398751 4.754086 5.073494 11.463657 20 C 4.801851 4.315373 3.553542 4.521867 11.462429 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045025 9.752157 3.743095 4.826384 27 C 13.052004 11.345061 10.983965 4.878480 3.505833 28 C 13.232555 11.694451 11.182899 5.072188 2.591202 29 C 12.202179 10.805757 10.184571 4.219985 3.506254 30 C 10.875089 9.433784 8.845844 2.835835 4.827425 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902489 4.280715 4.497705 4.100751 11.201962 35 H 7.461628 6.978965 6.604419 5.587448 11.057015 36 H 6.046036 4.896157 4.044030 2.566961 9.704903 37 H 10.040500 8.017500 8.055491 3.346295 7.734353 38 H 11.857100 9.960833 9.809821 4.102908 5.626899 39 H 13.959925 12.182700 11.890821 5.843226 3.488354 40 H 12.521304 11.278903 10.552423 4.848579 3.489119 41 H 10.100296 8.806528 8.111312 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123715 43 H 4.151341 2.778082 2.083249 5.079796 12.381214 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143921 2.696114 1.568245 0.000000 16 C 5.115319 5.056900 3.898079 2.589621 1.478262 17 C 5.832456 5.738398 4.983891 3.819809 2.449376 18 C 6.394711 5.870142 5.300775 4.368356 2.816526 19 C 5.872709 4.960475 4.503156 3.885030 2.437971 20 C 4.941528 3.921283 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024779 4.833239 4.740565 25 C 10.211015 9.655028 7.301656 6.185093 5.972348 26 C 11.292111 10.882311 8.499731 7.339218 7.180918 27 C 12.584744 12.072597 9.697702 8.585132 8.354454 28 C 12.902696 12.175454 9.859667 8.844165 8.507142 29 C 11.977337 11.100033 8.855477 7.920879 7.522302 30 C 10.613429 9.796982 7.528763 6.552887 6.197229 31 C 14.299127 13.510751 11.216149 10.236597 9.862491 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195348 5.483971 4.174865 2.766702 2.218417 35 H 7.450250 6.917077 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728460 5.882161 38 H 11.217548 11.003622 8.618949 7.404098 7.349542 39 H 13.432455 13.013854 10.621749 9.482098 9.286616 40 H 12.407601 11.373433 9.224106 8.393347 7.923957 41 H 9.942220 8.981107 6.797814 5.919263 5.502422 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634717 3.879838 23 C 4.785095 5.671175 6.420942 6.698378 6.157611 24 C 4.861553 5.630316 6.081338 6.237290 5.773996 25 C 6.106585 6.701546 6.967101 7.141654 6.827679 26 C 7.154034 7.720939 8.096441 8.395848 8.117452 27 C 8.358960 8.824582 9.067589 9.361516 9.173720 28 C 8.657194 9.037996 9.059146 9.245284 9.129733 29 C 7.821881 8.191428 8.071183 8.128369 8.010742 30 C 6.520601 6.991250 6.967499 7.001152 6.781839 31 C 10.016601 10.325685 10.263514 10.451452 10.405244 32 H 5.662574 6.310550 6.998014 6.627918 5.797522 33 H 5.513414 6.102366 5.985132 4.898265 3.913945 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621055 6.457003 7.293887 7.672466 7.171128 38 H 7.189018 7.816433 8.373396 8.753919 8.425462 39 H 9.205915 9.663664 9.977371 10.338697 10.160381 40 H 8.326062 8.617565 8.320698 8.282714 8.231480 41 H 5.995352 6.455488 6.288861 6.172836 5.936927 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911474 33 H 5.010433 6.458292 8.786859 8.609059 9.785828 34 H 2.952024 3.072494 4.321416 4.695977 6.030489 35 H 4.931570 5.375933 6.850081 6.427592 7.134233 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351563 43 H 3.058294 4.074051 6.035940 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643399 12.776006 11.401622 33 H 11.073972 12.194318 12.174843 11.023096 9.775344 34 H 6.935577 8.212505 8.681234 7.985614 6.665589 35 H 8.198874 9.057276 8.981805 8.026082 7.048379 36 H 6.270949 7.330045 7.305117 6.205929 4.916740 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632103 9.740515 9.747869 8.641034 7.374941 43 H 8.488630 9.694620 9.918446 8.981523 7.667507 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071465 5.609852 6.085947 0.000000 35 H 10.100505 8.019548 6.977649 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961065 5.186521 37 H 6.628318 9.737200 9.759496 5.031797 7.667881 38 H 4.579089 11.772762 11.295614 6.810946 8.526417 39 H 2.673642 14.052290 13.176603 8.979856 9.941938 40 H 2.673776 13.254803 11.196081 8.609022 8.220167 41 H 4.593491 10.782644 8.885076 6.286971 6.419671 42 H 11.050438 5.198708 2.576512 4.789809 6.249698 43 H 11.273962 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634290 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514523 6.336644 4.950947 4.298020 0.000000 41 H 4.098031 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882444 10.717451 8.887537 43 H 3.194803 6.906398 8.552354 10.579214 9.395722 41 42 43 41 H 0.000000 42 H 6.536432 0.000000 43 H 7.011087 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404939748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000031 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001016 -0.000000001 -0.000000540 2 9 0.000000668 0.000001940 -0.000000456 3 9 0.000001042 -0.000000192 0.000000753 4 8 -0.000000447 -0.000000056 -0.000000238 5 1 -0.000000392 0.000000127 -0.000000178 6 7 0.000000886 -0.000000145 0.000000456 7 7 0.000000063 -0.000000042 0.000000082 8 7 0.000000420 -0.000000475 0.000000369 9 7 -0.000000296 -0.000000242 0.000000092 10 7 -0.000000694 -0.000000537 0.000000036 11 6 0.000000385 0.000000100 0.000000153 12 6 0.000000878 -0.000000392 0.000000616 13 6 0.000000275 -0.000000631 0.000000340 14 6 0.000000086 -0.000000205 0.000000062 15 6 0.000000550 0.000000534 0.000000084 16 6 0.000000433 0.000000852 -0.000000155 17 6 0.000000499 0.000001207 -0.000000238 18 6 0.000001337 0.000001359 0.000000059 19 6 0.000001831 0.000000614 0.000000461 20 6 0.000001224 0.000000438 0.000000318 21 6 0.000000137 -0.000000184 0.000000141 22 6 -0.000000394 -0.000000151 -0.000000043 23 6 -0.000001166 0.000000094 -0.000000571 24 6 -0.000000677 -0.000000120 -0.000000374 25 6 -0.000000709 -0.000000235 -0.000000272 26 6 -0.000001159 -0.000000145 -0.000000486 27 6 -0.000001114 -0.000000106 -0.000000403 28 6 -0.000000720 -0.000000369 -0.000000058 29 6 -0.000000329 -0.000000582 0.000000185 30 6 -0.000000278 -0.000000415 0.000000050 31 6 -0.000000579 -0.000000681 -0.000000444 32 1 0.000000206 0.000000333 -0.000000039 33 1 0.000001255 -0.000000624 0.000000856 34 1 -0.000000109 0.000000898 -0.000000432 35 1 0.000001428 0.000001616 0.000000130 36 1 0.000000370 -0.000000548 0.000000410 37 1 -0.000001554 0.000000166 -0.000000829 38 1 -0.000001524 -0.000000009 -0.000000747 39 1 -0.000001486 -0.000000164 -0.000000679 40 1 0.000000115 -0.000000675 0.000000310 41 1 0.000000082 -0.000000500 0.000000237 42 1 0.000000600 -0.000000845 0.000000638 43 1 -0.000000127 -0.000001011 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000060 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 116 DE= 1.32D-11 DEPred=-2.32D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00209 0.00224 0.00357 0.00938 Eigenvalues --- 0.01182 0.01488 0.01539 0.01590 0.01826 Eigenvalues --- 0.01852 0.01940 0.01998 0.02046 0.02116 Eigenvalues --- 0.02135 0.02149 0.02171 0.02187 0.02219 Eigenvalues --- 0.02234 0.02237 0.02250 0.02266 0.02408 Eigenvalues --- 0.02456 0.02533 0.02586 0.02626 0.02730 Eigenvalues --- 0.02856 0.03737 0.04565 0.05295 0.05563 Eigenvalues --- 0.05730 0.05815 0.06431 0.06605 0.07229 Eigenvalues --- 0.07402 0.07953 0.09159 0.10098 0.12532 Eigenvalues --- 0.13039 0.14414 0.15788 0.15887 0.15929 Eigenvalues --- 0.15998 0.16004 0.16012 0.16022 0.16084 Eigenvalues --- 0.16720 0.17712 0.19723 0.20715 0.21316 Eigenvalues --- 0.22006 0.22461 0.22875 0.22891 0.23951 Eigenvalues --- 0.24224 0.24306 0.24423 0.24579 0.24995 Eigenvalues --- 0.25155 0.25639 0.26003 0.27247 0.28511 Eigenvalues --- 0.29380 0.29808 0.30745 0.31941 0.32344 Eigenvalues --- 0.33189 0.33881 0.34432 0.35028 0.35079 Eigenvalues --- 0.35270 0.35358 0.35399 0.35473 0.35491 Eigenvalues --- 0.35536 0.35618 0.35646 0.35823 0.35936 Eigenvalues --- 0.36004 0.36240 0.36785 0.40683 0.42253 Eigenvalues --- 0.42758 0.43307 0.43695 0.46053 0.46388 Eigenvalues --- 0.46888 0.47694 0.48310 0.49363 0.50130 Eigenvalues --- 0.51300 0.51607 0.52071 0.52718 0.53311 Eigenvalues --- 0.54428 0.56359 0.56686 0.59274 0.60789 Eigenvalues --- 0.65041 0.67151 1.33467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.11350967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08953 0.91047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.670837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734422 5.275621 7.319848 2 9 0 -1.123708 7.877807 3.771950 3 9 0 3.834779 9.718640 3.963126 4 8 0 3.139267 5.677171 4.877653 5 1 0 3.376037 5.429664 3.957815 6 7 0 5.317178 7.407686 0.969220 7 7 0 4.493995 6.002637 2.518424 8 7 0 4.996588 7.113318 3.109806 9 7 0 2.017304 7.547411 8.471934 10 7 0 -0.449377 9.374772 15.437099 11 6 0 4.706585 6.229367 1.236528 12 6 0 5.477594 7.936960 2.169243 13 6 0 4.934304 7.259635 4.554739 14 6 0 3.530821 6.986899 5.059492 15 6 0 2.381046 8.044358 4.920956 16 6 0 1.044951 7.520008 4.567169 17 6 0 0.091357 8.347403 4.105522 18 6 0 0.283940 9.777864 4.192996 19 6 0 1.559374 10.217602 4.182329 20 6 0 2.589810 9.395663 4.384945 21 6 0 3.040288 7.614702 6.291618 22 6 0 2.291239 6.927540 7.363597 23 6 0 1.091177 5.481710 8.896180 24 6 0 1.333748 6.743505 9.357611 25 6 0 0.942742 7.293560 10.668696 26 6 0 0.246066 6.522698 11.606171 27 6 0 -0.114102 7.052519 12.832182 28 6 0 0.220522 8.374470 13.142549 29 6 0 0.916190 9.154840 12.215194 30 6 0 1.271226 8.614245 10.991298 31 6 0 -0.150224 8.927971 14.412035 32 1 0 4.411135 5.520665 0.476181 33 1 0 5.924906 8.892558 2.399254 34 1 0 0.837902 6.466534 4.696107 35 1 0 -0.579209 10.398183 4.428323 36 1 0 3.647498 8.419836 6.691306 37 1 0 0.581952 4.666751 9.388041 38 1 0 -0.021161 5.496568 11.382701 39 1 0 -0.653594 6.447247 13.551229 40 1 0 1.175365 10.179322 12.456015 41 1 0 1.810037 9.212349 10.267561 42 1 0 5.279401 8.255993 4.811001 43 1 0 5.595629 6.521746 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596862 7.039980 4.062201 4.797272 4.075818 7 N 5.585469 6.053609 4.041090 2.739922 1.910491 8 N 5.634120 6.203297 2.977525 2.938953 2.485960 9 N 2.562880 5.662594 5.324172 4.204220 5.168006 10 N 9.352100 11.780125 12.252523 11.749576 12.726808 11 C 6.837409 6.567955 4.513247 4.002398 3.132935 12 C 6.900927 6.793331 3.015168 4.232009 3.728547 13 C 4.671336 6.139577 2.757837 2.414668 2.476551 14 C 3.356298 4.910817 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617995 2.337407 3.603053 2.806887 3.189798 17 C 4.739979 1.344683 3.989208 4.125056 4.395923 18 C 5.670211 2.401868 3.558765 5.043544 5.340713 19 C 5.856436 3.583570 2.339762 4.857474 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074927 7.057901 4.514582 5.441576 24 C 2.543167 6.206879 6.648839 4.946412 5.920719 25 C 3.989188 7.223343 7.694776 6.401065 7.377734 26 C 4.705632 8.067690 9.028237 7.372821 8.335994 27 C 6.079492 9.153590 10.067870 8.703478 9.673113 28 C 6.767467 9.479545 9.956479 9.170770 10.148325 29 C 6.299385 8.779543 8.771127 8.418775 9.386804 30 C 4.984025 7.641796 7.562189 7.035101 8.002604 31 C 8.196991 10.736011 11.210937 10.596834 11.574255 32 H 7.352592 6.859496 5.487618 4.584222 3.633384 33 H 7.406391 7.252377 2.738016 4.923511 4.573563 34 H 3.017621 2.587213 4.482714 2.439741 2.839419 35 H 6.320953 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690339 8.095195 5.282463 6.154373 38 H 4.431440 8.050431 9.367191 7.234402 8.165437 39 H 6.775355 9.894535 11.080580 9.497881 10.454999 40 H 7.123134 9.273387 8.911447 9.030939 9.981063 41 H 4.918593 7.251264 6.640920 6.581448 7.521566 42 H 5.267238 6.497880 2.223772 3.351856 3.512670 43 H 4.666093 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237289 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433207 1.453658 4.892455 12.324106 14 C 4.483130 2.890242 2.442484 3.774874 11.368318 15 C 4.964115 3.795437 3.314840 3.603986 10.971352 16 C 5.586571 4.289018 4.231399 4.024104 11.127828 17 C 6.166738 5.234504 5.155163 4.838886 11.390897 18 C 6.429926 5.897550 5.521064 5.127259 11.275199 19 C 5.686896 5.398751 4.754085 5.073493 11.463651 20 C 4.801850 4.315373 3.553542 4.521867 11.462426 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045024 9.752155 3.743095 4.826384 27 C 13.052003 11.345061 10.983963 4.878480 3.505833 28 C 13.232555 11.694452 11.182900 5.072188 2.591202 29 C 12.202179 10.805759 10.184574 4.219985 3.506254 30 C 10.875088 9.433786 8.845848 2.835835 4.827424 31 C 14.591539 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902488 4.280715 4.497705 4.100750 11.201957 35 H 7.461625 6.978964 6.604418 5.587448 11.057006 36 H 6.046036 4.896157 4.044030 2.566962 9.704905 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960830 9.809815 4.102909 5.626899 39 H 13.959925 12.182698 11.890817 5.843226 3.488354 40 H 12.521303 11.278906 10.552429 4.848579 3.489119 41 H 10.100296 8.806532 8.111319 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151341 2.778081 2.083249 5.079797 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696114 1.568245 0.000000 16 C 5.115319 5.056898 3.898079 2.589621 1.478262 17 C 5.832455 5.738396 4.983891 3.819809 2.449376 18 C 6.394710 5.870139 5.300775 4.368356 2.816526 19 C 5.872708 4.960473 4.503156 3.885030 2.437971 20 C 4.941528 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024779 4.833239 4.740565 25 C 10.211015 9.655027 7.301656 6.185093 5.972348 26 C 11.292111 10.882308 8.499726 7.339217 7.180925 27 C 12.584744 12.072595 9.697698 8.585131 8.354460 28 C 12.902696 12.175454 9.859669 8.844165 8.507140 29 C 11.977336 11.100035 8.855484 7.920880 7.522292 30 C 10.613428 9.796984 7.528771 6.552889 6.197219 31 C 14.299127 13.510751 11.216151 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195348 5.483971 4.174865 2.766702 2.218417 35 H 7.450248 6.917075 6.345494 5.378436 3.813960 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003619 8.618938 7.404096 7.349556 39 H 13.432455 13.013851 10.621742 9.482097 9.286626 40 H 12.407600 11.373436 9.224118 8.393349 7.923942 41 H 9.942219 8.981111 6.797828 5.919266 5.502403 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118376 4.179778 4.712357 4.634717 3.879838 23 C 4.785096 5.671177 6.420944 6.698379 6.157611 24 C 4.861553 5.630316 6.081339 6.237291 5.773997 25 C 6.106584 6.701545 6.967100 7.141654 6.827679 26 C 7.154048 7.720960 8.096463 8.395864 8.117461 27 C 8.358970 8.824598 9.067606 9.361529 9.173727 28 C 8.657190 9.037991 9.059142 9.245281 9.129731 29 C 7.821863 8.191403 8.071156 8.128350 8.010730 30 C 6.520582 6.991224 6.967471 7.001131 6.781827 31 C 10.016596 10.325678 10.263507 10.451448 10.405242 32 H 5.662574 6.310550 6.998013 6.627917 5.797522 33 H 5.513412 6.102364 5.985129 4.898262 3.913943 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621055 6.457003 7.293887 7.672467 7.171127 38 H 7.189046 7.816473 8.373437 8.753948 8.425479 39 H 9.205934 9.663692 9.977401 10.338719 10.160393 40 H 8.326035 8.617525 8.320655 8.282682 8.231461 41 H 5.995319 6.455441 6.288809 6.172797 5.936903 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609058 9.785828 34 H 2.952024 3.072494 4.321417 4.695976 6.030488 35 H 4.931571 5.375934 6.850083 6.427593 7.134233 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351563 43 H 3.058294 4.074052 6.035939 6.088348 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247456 13.643398 12.776004 11.401620 33 H 11.073969 12.194316 12.174843 11.023098 9.775347 34 H 6.935590 8.212514 8.681230 7.985598 6.665572 35 H 8.198900 9.057297 8.981800 8.026050 7.048346 36 H 6.270946 7.330043 7.305118 6.205933 4.916745 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632098 9.740511 9.747871 8.641042 7.374949 43 H 8.488620 9.694612 9.918449 8.981537 7.667522 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166458 0.000000 34 H 10.071460 5.609851 6.085946 0.000000 35 H 10.100498 8.019547 6.977646 4.187812 0.000000 36 H 8.619196 6.900443 4.881779 3.961065 5.186521 37 H 6.628318 9.737199 9.759495 5.031796 7.667882 38 H 4.579089 11.772765 11.295609 6.810973 8.526465 39 H 2.673642 14.052292 13.176599 8.979873 9.941974 40 H 2.673776 13.254800 11.196086 8.608998 8.220114 41 H 4.593491 10.782641 8.885081 6.286942 6.419611 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273966 4.796800 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634285 2.242991 0.000000 39 H 8.333609 4.693493 2.450771 0.000000 40 H 6.514530 6.336644 4.950947 4.298020 0.000000 41 H 4.098040 4.790012 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882433 10.717443 8.887550 43 H 3.194804 6.906398 8.552333 10.579200 9.395744 41 42 43 41 H 0.000000 42 H 6.536448 0.000000 43 H 7.011113 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405986518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000026 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2160 360. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000964 0.000000110 -0.000000516 2 9 0.000000623 0.000001907 -0.000000469 3 9 0.000001438 -0.000000067 0.000000627 4 8 -0.000000440 0.000000008 -0.000000206 5 1 -0.000000386 0.000000093 -0.000000226 6 7 0.000000874 -0.000000146 0.000000464 7 7 0.000000074 -0.000000072 0.000000084 8 7 0.000000436 -0.000000429 0.000000380 9 7 -0.000000258 -0.000000231 -0.000000060 10 7 -0.000000672 -0.000000568 -0.000000022 11 6 0.000000378 0.000000089 0.000000112 12 6 0.000000886 -0.000000387 0.000000619 13 6 0.000000243 -0.000000656 0.000000356 14 6 0.000000080 -0.000000147 0.000000146 15 6 0.000000477 0.000000146 0.000000159 16 6 0.000000309 0.000000914 -0.000000235 17 6 0.000000817 0.000001457 -0.000000179 18 6 0.000001301 0.000001213 0.000000130 19 6 0.000001332 0.000000836 0.000000385 20 6 0.000001101 0.000000276 0.000000493 21 6 0.000000105 -0.000000238 0.000000133 22 6 -0.000000352 -0.000000142 -0.000000127 23 6 -0.000001158 0.000000036 -0.000000578 24 6 -0.000000747 -0.000000145 -0.000000283 25 6 -0.000000721 -0.000000234 -0.000000255 26 6 -0.000001190 -0.000000140 -0.000000494 27 6 -0.000001168 -0.000000194 -0.000000463 28 6 -0.000000693 -0.000000396 -0.000000129 29 6 -0.000000241 -0.000000549 0.000000132 30 6 -0.000000243 -0.000000410 0.000000066 31 6 -0.000000646 -0.000000583 -0.000000238 32 1 0.000000210 0.000000336 -0.000000030 33 1 0.000001248 -0.000000629 0.000000854 34 1 -0.000000083 0.000000964 -0.000000427 35 1 0.000001563 0.000001542 0.000000089 36 1 0.000000367 -0.000000549 0.000000394 37 1 -0.000001559 0.000000152 -0.000000810 38 1 -0.000001575 0.000000019 -0.000000769 39 1 -0.000001544 -0.000000141 -0.000000689 40 1 0.000000164 -0.000000687 0.000000344 41 1 0.000000133 -0.000000515 0.000000260 42 1 0.000000606 -0.000000840 0.000000635 43 1 -0.000000126 -0.000001004 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000030 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 117 DE= -9.09D-13 DEPred=-2.67D-11 R= 3.41D-02 Trust test= 3.41D-02 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00217 0.00282 0.00348 0.00930 Eigenvalues --- 0.01213 0.01501 0.01543 0.01592 0.01825 Eigenvalues --- 0.01851 0.01937 0.01999 0.02046 0.02117 Eigenvalues --- 0.02136 0.02149 0.02171 0.02186 0.02218 Eigenvalues --- 0.02234 0.02237 0.02249 0.02264 0.02410 Eigenvalues --- 0.02465 0.02535 0.02586 0.02626 0.02723 Eigenvalues --- 0.02911 0.03735 0.04353 0.05341 0.05585 Eigenvalues --- 0.05728 0.05829 0.06431 0.06589 0.07220 Eigenvalues --- 0.07402 0.07966 0.09171 0.10210 0.12583 Eigenvalues --- 0.13032 0.14421 0.15773 0.15886 0.15929 Eigenvalues --- 0.15996 0.16003 0.16013 0.16023 0.16089 Eigenvalues --- 0.16729 0.17721 0.19753 0.20786 0.21332 Eigenvalues --- 0.22003 0.22469 0.22869 0.22899 0.23948 Eigenvalues --- 0.24236 0.24311 0.24389 0.24586 0.24996 Eigenvalues --- 0.25156 0.25635 0.26044 0.27269 0.28522 Eigenvalues --- 0.29367 0.29860 0.30726 0.31959 0.32369 Eigenvalues --- 0.33203 0.33869 0.34437 0.35027 0.35076 Eigenvalues --- 0.35287 0.35359 0.35399 0.35472 0.35487 Eigenvalues --- 0.35542 0.35619 0.35643 0.35823 0.35931 Eigenvalues --- 0.36002 0.36238 0.36767 0.40691 0.42241 Eigenvalues --- 0.42760 0.43336 0.43627 0.46051 0.46402 Eigenvalues --- 0.46890 0.47712 0.48302 0.49347 0.50145 Eigenvalues --- 0.51256 0.51621 0.52031 0.52775 0.53309 Eigenvalues --- 0.54351 0.56365 0.56706 0.59263 0.60794 Eigenvalues --- 0.65030 0.67158 1.33637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.99577662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61771 0.38229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.474652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734427 5.275621 7.319850 2 9 0 -1.123709 7.877800 3.771951 3 9 0 3.834775 9.718640 3.963122 4 8 0 3.139270 5.677171 4.877654 5 1 0 3.376040 5.429665 3.957816 6 7 0 5.317178 7.407687 0.969220 7 7 0 4.493997 6.002638 2.518425 8 7 0 4.996588 7.113321 3.109805 9 7 0 2.017304 7.547412 8.471934 10 7 0 -0.449376 9.374772 15.437100 11 6 0 4.706586 6.229368 1.236529 12 6 0 5.477593 7.936962 2.169242 13 6 0 4.934304 7.259638 4.554739 14 6 0 3.530822 6.986901 5.059492 15 6 0 2.381044 8.044357 4.920955 16 6 0 1.044950 7.520005 4.567169 17 6 0 0.091355 8.347397 4.105522 18 6 0 0.283936 9.777859 4.192995 19 6 0 1.559369 10.217599 4.182327 20 6 0 2.589806 9.395662 4.384943 21 6 0 3.040288 7.614704 6.291617 22 6 0 2.291240 6.927541 7.363598 23 6 0 1.091181 5.481709 8.896182 24 6 0 1.333750 6.743506 9.357611 25 6 0 0.942743 7.293561 10.668697 26 6 0 0.246053 6.522703 11.606165 27 6 0 -0.114114 7.052524 12.832176 28 6 0 0.220522 8.374470 13.142550 29 6 0 0.916204 9.154836 12.215200 30 6 0 1.271240 8.614241 10.991304 31 6 0 -0.150223 8.927971 14.412035 32 1 0 4.411136 5.520665 0.476182 33 1 0 5.924905 8.892561 2.399253 34 1 0 0.837904 6.466530 4.696108 35 1 0 -0.579215 10.398176 4.428323 36 1 0 3.647496 8.419839 6.691306 37 1 0 0.581959 4.666749 9.388044 38 1 0 -0.021185 5.496577 11.382689 39 1 0 -0.653617 6.447255 13.551219 40 1 0 1.175388 10.179315 12.456026 41 1 0 1.810060 9.212341 10.267572 42 1 0 5.279399 8.255997 4.811000 43 1 0 5.595630 6.521751 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596862 7.039981 4.062201 4.797272 4.075818 7 N 5.585469 6.053608 4.041088 2.739922 1.910490 8 N 5.634120 6.203298 2.977524 2.938953 2.485960 9 N 2.562880 5.662593 5.324173 4.204220 5.168005 10 N 9.352100 11.780125 12.252524 11.749576 12.726808 11 C 6.837409 6.567955 4.513246 4.002398 3.132935 12 C 6.900927 6.793332 3.015168 4.232009 3.728547 13 C 4.671336 6.139577 2.757837 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617995 2.337407 3.603053 2.806887 3.189798 17 C 4.739979 1.344683 3.989208 4.125055 4.395922 18 C 5.670211 2.401868 3.558765 5.043544 5.340712 19 C 5.856436 3.583570 2.339762 4.857474 5.125916 20 C 5.130311 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074927 7.057901 4.514581 5.441576 24 C 2.543167 6.206878 6.648839 4.946412 5.920719 25 C 3.989188 7.223342 7.694777 6.401064 7.377734 26 C 4.705632 8.067679 9.028236 7.372821 8.335994 27 C 6.079492 9.153581 10.067870 8.703478 9.673113 28 C 6.767467 9.479545 9.956480 9.170769 10.148325 29 C 6.299385 8.779552 8.771130 8.418775 9.386804 30 C 4.984025 7.641805 7.562192 7.035100 8.002604 31 C 8.196991 10.736011 11.210939 10.596834 11.574255 32 H 7.352592 6.859496 5.487617 4.584222 3.633384 33 H 7.406392 7.252379 2.738017 4.923511 4.573563 34 H 3.017621 2.587214 4.482714 2.439741 2.839419 35 H 6.320952 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282463 6.154372 38 H 4.431440 8.050411 9.367189 7.234403 8.165437 39 H 6.775355 9.894520 11.080578 9.497881 10.454999 40 H 7.123134 9.273402 8.911452 9.030939 9.981063 41 H 4.918593 7.251282 6.640925 6.581447 7.521566 42 H 5.267238 6.497881 2.223772 3.351856 3.512670 43 H 4.666093 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237288 13.665097 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483130 2.890242 2.442484 3.774874 11.368318 15 C 4.964115 3.795436 3.314840 3.603986 10.971352 16 C 5.586571 4.289018 4.231399 4.024104 11.127829 17 C 6.166739 5.234503 5.155163 4.838885 11.390897 18 C 6.429927 5.897549 5.521065 5.127258 11.275199 19 C 5.686897 5.398751 4.754085 5.073493 11.463652 20 C 4.801851 4.315373 3.553542 4.521867 11.462427 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045024 9.752156 3.743095 4.826384 27 C 13.052003 11.345061 10.983964 4.878480 3.505833 28 C 13.232555 11.694451 11.182900 5.072188 2.591202 29 C 12.202179 10.805758 10.184573 4.219985 3.506254 30 C 10.875089 9.433786 8.845847 2.835835 4.827424 31 C 14.591539 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902488 4.280714 4.497705 4.100750 11.201958 35 H 7.461626 6.978964 6.604418 5.587446 11.057006 36 H 6.046036 4.896157 4.044031 2.566962 9.704905 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960831 9.809817 4.102908 5.626898 39 H 13.959925 12.182699 11.890819 5.843226 3.488354 40 H 12.521304 11.278905 10.552428 4.848579 3.489119 41 H 10.100297 8.806531 8.111317 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151341 2.778082 2.083249 5.079797 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115319 5.056899 3.898079 2.589621 1.478262 17 C 5.832455 5.738397 4.983891 3.819809 2.449376 18 C 6.394710 5.870141 5.300775 4.368356 2.816526 19 C 5.872708 4.960474 4.503156 3.885030 2.437971 20 C 4.941527 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382627 6.024779 4.833239 4.740565 25 C 10.211015 9.655028 7.301657 6.185093 5.972348 26 C 11.292111 10.882309 8.499728 7.339218 7.180922 27 C 12.584744 12.072596 9.697700 8.585131 8.354457 28 C 12.902696 12.175454 9.859669 8.844165 8.507140 29 C 11.977337 11.100035 8.855483 7.920880 7.522295 30 C 10.613429 9.796984 7.528769 6.552888 6.197222 31 C 14.299127 13.510751 11.216151 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195348 5.483971 4.174865 2.766702 2.218417 35 H 7.450249 6.917076 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003620 8.618942 7.404097 7.349551 39 H 13.432455 13.013852 10.621745 9.482097 9.286622 40 H 12.407601 11.373436 9.224115 8.393348 7.923947 41 H 9.942220 8.981110 6.797824 5.919265 5.502410 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118375 4.179778 4.712357 4.634717 3.879838 23 C 4.785096 5.671176 6.420943 6.698379 6.157611 24 C 4.861553 5.630316 6.081338 6.237291 5.773996 25 C 6.106584 6.701544 6.967100 7.141654 6.827679 26 C 7.154042 7.720951 8.096454 8.395858 8.117457 27 C 8.358966 8.824590 9.067598 9.361523 9.173724 28 C 8.657190 9.037991 9.059142 9.245281 9.129732 29 C 7.821869 8.191411 8.071165 8.128356 8.010734 30 C 6.520588 6.991232 6.967480 7.001138 6.781831 31 C 10.016596 10.325679 10.263508 10.451448 10.405242 32 H 5.662573 6.310549 6.998013 6.627917 5.797522 33 H 5.513413 6.102365 5.985131 4.898264 3.913945 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621055 6.457004 7.293887 7.672467 7.171128 38 H 7.189035 7.816457 8.373421 8.753937 8.425472 39 H 9.205926 9.663680 9.977388 10.338710 10.160388 40 H 8.326044 8.617538 8.320669 8.282693 8.231468 41 H 5.995331 6.455457 6.288827 6.172810 5.936912 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010433 6.458292 8.786859 8.609059 9.785829 34 H 2.952024 3.072494 4.321417 4.695976 6.030488 35 H 4.931570 5.375933 6.850083 6.427592 7.134231 36 H 1.084756 2.125643 4.475358 3.908030 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351564 43 H 3.058294 4.074052 6.035939 6.088348 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776005 11.401621 33 H 11.073970 12.194317 12.174844 11.023098 9.775347 34 H 6.935584 8.212510 8.681231 7.985603 6.665578 35 H 8.198889 9.057287 8.981799 8.026059 7.048356 36 H 6.270948 7.330044 7.305118 6.205932 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632100 9.740513 9.747871 8.641040 7.374947 43 H 8.488625 9.694616 9.918449 8.981533 7.667518 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071461 5.609851 6.085947 0.000000 35 H 10.100498 8.019547 6.977648 4.187812 0.000000 36 H 8.619196 6.900443 4.881780 3.961065 5.186521 37 H 6.628317 9.737199 9.759495 5.031797 7.667882 38 H 4.579088 11.772763 11.295611 6.810962 8.526446 39 H 2.673641 14.052291 13.176601 8.979866 9.941959 40 H 2.673776 13.254801 11.196085 8.609006 8.220131 41 H 4.593491 10.782642 8.885080 6.286952 6.419631 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273966 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634287 2.242991 0.000000 39 H 8.333611 4.693493 2.450771 0.000000 40 H 6.514528 6.336644 4.950947 4.298020 0.000000 41 H 4.098037 4.790012 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882438 10.717446 8.887547 43 H 3.194804 6.906398 8.552341 10.579206 9.395738 41 42 43 41 H 0.000000 42 H 6.536443 0.000000 43 H 7.011105 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405995009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000011 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3324 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2143 1838. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000993 0.000000095 -0.000000514 2 9 0.000000626 0.000001916 -0.000000474 3 9 0.000001337 -0.000000095 0.000000687 4 8 -0.000000433 -0.000000012 -0.000000205 5 1 -0.000000391 0.000000075 -0.000000229 6 7 0.000000871 -0.000000121 0.000000475 7 7 0.000000080 -0.000000091 0.000000086 8 7 0.000000426 -0.000000408 0.000000359 9 7 -0.000000271 -0.000000253 -0.000000023 10 7 -0.000000638 -0.000000628 -0.000000151 11 6 0.000000376 0.000000091 0.000000137 12 6 0.000000900 -0.000000401 0.000000602 13 6 0.000000245 -0.000000656 0.000000374 14 6 0.000000073 -0.000000150 0.000000112 15 6 0.000000487 0.000000276 0.000000112 16 6 0.000000349 0.000000896 -0.000000189 17 6 0.000000751 0.000001369 -0.000000186 18 6 0.000001316 0.000001270 0.000000131 19 6 0.000001481 0.000000769 0.000000423 20 6 0.000001109 0.000000302 0.000000393 21 6 0.000000108 -0.000000232 0.000000139 22 6 -0.000000326 -0.000000139 -0.000000108 23 6 -0.000001171 0.000000056 -0.000000572 24 6 -0.000000722 -0.000000137 -0.000000282 25 6 -0.000000726 -0.000000237 -0.000000249 26 6 -0.000001149 -0.000000140 -0.000000538 27 6 -0.000001170 -0.000000358 -0.000000501 28 6 -0.000000668 -0.000000447 -0.000000226 29 6 -0.000000190 -0.000000454 -0.000000001 30 6 -0.000000263 -0.000000451 0.000000022 31 6 -0.000000750 -0.000000408 0.000000140 32 1 0.000000209 0.000000338 -0.000000033 33 1 0.000001246 -0.000000635 0.000000854 34 1 -0.000000090 0.000000958 -0.000000427 35 1 0.000001518 0.000001569 0.000000088 36 1 0.000000364 -0.000000549 0.000000396 37 1 -0.000001565 0.000000157 -0.000000818 38 1 -0.000001526 0.000000013 -0.000000734 39 1 -0.000001506 -0.000000162 -0.000000641 40 1 0.000000114 -0.000000647 0.000000342 41 1 0.000000078 -0.000000496 0.000000253 42 1 0.000000605 -0.000000838 0.000000629 43 1 -0.000000122 -0.000001006 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000650 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 0.000000035 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 118 DE= 4.55D-13 DEPred=-6.47D-12 R=-7.02D-02 Trust test=-7.02D-02 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00187 0.00217 0.00347 0.00930 Eigenvalues --- 0.01143 0.01483 0.01541 0.01590 0.01826 Eigenvalues --- 0.01852 0.01939 0.01997 0.02044 0.02116 Eigenvalues --- 0.02135 0.02154 0.02171 0.02187 0.02219 Eigenvalues --- 0.02234 0.02237 0.02251 0.02266 0.02410 Eigenvalues --- 0.02453 0.02534 0.02586 0.02628 0.02735 Eigenvalues --- 0.02871 0.03739 0.04570 0.05325 0.05577 Eigenvalues --- 0.05728 0.05820 0.06433 0.06591 0.07248 Eigenvalues --- 0.07403 0.07931 0.09132 0.09963 0.12493 Eigenvalues --- 0.13031 0.14394 0.15781 0.15890 0.15929 Eigenvalues --- 0.15997 0.16003 0.16016 0.16027 0.16084 Eigenvalues --- 0.16683 0.17713 0.19731 0.20742 0.21300 Eigenvalues --- 0.22004 0.22411 0.22864 0.22891 0.23951 Eigenvalues --- 0.24247 0.24314 0.24416 0.24589 0.24996 Eigenvalues --- 0.25152 0.25644 0.26021 0.27212 0.28527 Eigenvalues --- 0.29371 0.29881 0.30769 0.31931 0.32377 Eigenvalues --- 0.33210 0.33881 0.34445 0.35024 0.35077 Eigenvalues --- 0.35290 0.35359 0.35399 0.35473 0.35490 Eigenvalues --- 0.35549 0.35617 0.35649 0.35821 0.35936 Eigenvalues --- 0.36002 0.36238 0.36782 0.40733 0.42259 Eigenvalues --- 0.42759 0.43315 0.43805 0.46048 0.46411 Eigenvalues --- 0.46889 0.47724 0.48305 0.49365 0.50104 Eigenvalues --- 0.51274 0.51654 0.52066 0.52644 0.53321 Eigenvalues --- 0.54379 0.56365 0.56717 0.59226 0.60794 Eigenvalues --- 0.65040 0.67164 1.35139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.12285136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43294 0.56706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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-0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.748073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734425 5.275620 7.319849 2 9 0 -1.123708 7.877804 3.771950 3 9 0 3.834778 9.718641 3.963127 4 8 0 3.139269 5.677170 4.877653 5 1 0 3.376039 5.429664 3.957815 6 7 0 5.317176 7.407688 0.969220 7 7 0 4.493996 6.002637 2.518424 8 7 0 4.996588 7.113319 3.109805 9 7 0 2.017304 7.547411 8.471934 10 7 0 -0.449378 9.374773 15.437099 11 6 0 4.706585 6.229368 1.236528 12 6 0 5.477591 7.936962 2.169242 13 6 0 4.934304 7.259636 4.554739 14 6 0 3.530822 6.986900 5.059492 15 6 0 2.381046 8.044357 4.920956 16 6 0 1.044951 7.520006 4.567169 17 6 0 0.091357 8.347400 4.105522 18 6 0 0.283939 9.777862 4.192996 19 6 0 1.559372 10.217601 4.182330 20 6 0 2.589808 9.395662 4.384946 21 6 0 3.040288 7.614702 6.291618 22 6 0 2.291240 6.927540 7.363598 23 6 0 1.091179 5.481709 8.896181 24 6 0 1.333749 6.743505 9.357611 25 6 0 0.942742 7.293560 10.668696 26 6 0 0.246060 6.522700 11.606168 27 6 0 -0.114108 7.052522 12.832179 28 6 0 0.220522 8.374470 13.142549 29 6 0 0.916196 9.154839 12.215196 30 6 0 1.271232 8.614243 10.991300 31 6 0 -0.150224 8.927971 14.412034 32 1 0 4.411134 5.520666 0.476181 33 1 0 5.924903 8.892561 2.399253 34 1 0 0.837903 6.466532 4.696107 35 1 0 -0.579211 10.398179 4.428324 36 1 0 3.647498 8.419837 6.691306 37 1 0 0.581956 4.666749 9.388042 38 1 0 -0.021172 5.496572 11.382696 39 1 0 -0.653605 6.447251 13.551224 40 1 0 1.175375 10.179319 12.456019 41 1 0 1.810048 9.212345 10.267565 42 1 0 5.279401 8.255994 4.811000 43 1 0 5.595630 6.521747 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596862 7.039977 4.062202 4.797272 4.075818 7 N 5.585470 6.053608 4.041091 2.739922 1.910491 8 N 5.634120 6.203297 2.977526 2.938952 2.485960 9 N 2.562880 5.662594 5.324171 4.204220 5.168006 10 N 9.352100 11.780124 12.252521 11.749576 12.726808 11 C 6.837409 6.567953 4.513248 4.002398 3.132935 12 C 6.900927 6.793329 3.015168 4.232009 3.728547 13 C 4.671336 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617996 2.337407 3.603053 2.806887 3.189798 17 C 4.739979 1.344683 3.989208 4.125055 4.395923 18 C 5.670211 2.401868 3.558765 5.043544 5.340713 19 C 5.856437 3.583571 2.339762 4.857475 5.125917 20 C 5.130311 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074927 7.057900 4.514582 5.441576 24 C 2.543167 6.206879 6.648838 4.946413 5.920720 25 C 3.989188 7.223342 7.694775 6.401065 7.377735 26 C 4.705632 8.067685 9.028235 7.372822 8.335994 27 C 6.079492 9.153586 10.067868 8.703478 9.673113 28 C 6.767467 9.479544 9.956477 9.170770 10.148325 29 C 6.299385 8.779546 8.771126 8.418775 9.386804 30 C 4.984025 7.641800 7.562188 7.035101 8.002604 31 C 8.196991 10.736010 11.210936 10.596835 11.574255 32 H 7.352592 6.859495 5.487620 4.584222 3.633384 33 H 7.406391 7.252375 2.738016 4.923511 4.573563 34 H 3.017622 2.587213 4.482714 2.439741 2.839419 35 H 6.320953 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027364 3.327139 4.060394 37 H 2.444654 6.690340 8.095194 5.282463 6.154373 38 H 4.431440 8.050423 9.367189 7.234403 8.165437 39 H 6.775355 9.894528 11.080577 9.497882 10.454999 40 H 7.123134 9.273393 8.911446 9.030939 9.981063 41 H 4.918593 7.251272 6.640920 6.581447 7.521566 42 H 5.267238 6.497880 2.223771 3.351856 3.512670 43 H 4.666094 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237289 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433206 1.453658 4.892456 12.324106 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795437 3.314839 3.603985 10.971351 16 C 5.586569 4.289018 4.231399 4.024104 11.127828 17 C 6.166736 5.234503 5.155162 4.838885 11.390896 18 C 6.429925 5.897550 5.521064 5.127258 11.275197 19 C 5.686895 5.398752 4.754085 5.073493 11.463649 20 C 4.801850 4.315374 3.553542 4.521866 11.462424 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752155 3.743095 4.826384 27 C 13.052003 11.345061 10.983963 4.878480 3.505833 28 C 13.232554 11.694452 11.182900 5.072188 2.591202 29 C 12.202178 10.805758 10.184574 4.219985 3.506254 30 C 10.875088 9.433786 8.845847 2.835835 4.827424 31 C 14.591538 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345489 14.520654 34 H 5.902486 4.280715 4.497704 4.100750 11.201957 35 H 7.461623 6.978964 6.604418 5.587447 11.057004 36 H 6.046036 4.896157 4.044030 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960831 9.809817 4.102909 5.626899 39 H 13.959925 12.182699 11.890818 5.843226 3.488354 40 H 12.521303 11.278906 10.552428 4.848579 3.489119 41 H 10.100295 8.806531 8.111318 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123718 43 H 4.151341 2.778081 2.083249 5.079797 12.381220 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568246 0.000000 16 C 5.115318 5.056897 3.898078 2.589621 1.478262 17 C 5.832454 5.738394 4.983891 3.819809 2.449376 18 C 6.394709 5.870138 5.300775 4.368356 2.816526 19 C 5.872708 4.960472 4.503156 3.885030 2.437972 20 C 4.941528 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502967 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655027 7.301657 6.185093 5.972347 26 C 11.292111 10.882309 8.499727 7.339218 7.180924 27 C 12.584744 12.072595 9.697699 8.585131 8.354458 28 C 12.902696 12.175453 9.859669 8.844165 8.507140 29 C 11.977336 11.100034 8.855484 7.920880 7.522293 30 C 10.613428 9.796983 7.528770 6.552888 6.197220 31 C 14.299127 13.510750 11.216151 10.236597 9.862488 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195347 5.483969 4.174865 2.766702 2.218417 35 H 7.450247 6.917073 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003619 8.618940 7.404097 7.349554 39 H 13.432455 13.013851 10.621744 9.482097 9.286624 40 H 12.407600 11.373435 9.224117 8.393348 7.923944 41 H 9.942219 8.981109 6.797826 5.919265 5.502405 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118376 4.179778 4.712357 4.634717 3.879837 23 C 4.785096 5.671177 6.420943 6.698379 6.157611 24 C 4.861553 5.630316 6.081338 6.237290 5.773996 25 C 6.106584 6.701544 6.967099 7.141653 6.827678 26 C 7.154045 7.720956 8.096458 8.395860 8.117458 27 C 8.358968 8.824594 9.067601 9.361525 9.173724 28 C 8.657190 9.037990 9.059140 9.245279 9.129730 29 C 7.821865 8.191406 8.071158 8.128351 8.010730 30 C 6.520585 6.991227 6.967474 7.001133 6.781827 31 C 10.016596 10.325678 10.263506 10.451446 10.405240 32 H 5.662573 6.310549 6.998012 6.627917 5.797523 33 H 5.513410 6.102361 5.985127 4.898260 3.913942 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621055 6.457004 7.293887 7.672467 7.171127 38 H 7.189041 7.816466 8.373429 8.753943 8.425475 39 H 9.205930 9.663686 9.977394 10.338713 10.160390 40 H 8.326038 8.617530 8.320660 8.282684 8.231462 41 H 5.995324 6.455448 6.288816 6.172801 5.936905 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458291 8.786858 8.609058 9.785827 34 H 2.952024 3.072494 4.321417 4.695976 6.030488 35 H 4.931571 5.375934 6.850083 6.427592 7.134231 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351564 43 H 3.058295 4.074052 6.035940 6.088349 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776004 11.401620 33 H 11.073969 12.194315 12.174842 11.023097 9.775346 34 H 6.935587 8.212513 8.681230 7.985600 6.665575 35 H 8.198894 9.057291 8.981798 8.026053 7.048350 36 H 6.270947 7.330043 7.305118 6.205932 4.916745 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632099 9.740512 9.747871 8.641041 7.374948 43 H 8.488623 9.694615 9.918450 8.981536 7.667521 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071460 5.609850 6.085944 0.000000 35 H 10.100496 8.019546 6.977644 4.187812 0.000000 36 H 8.619196 6.900443 4.881779 3.961065 5.186521 37 H 6.628318 9.737200 9.759495 5.031797 7.667882 38 H 4.579089 11.772764 11.295609 6.810969 8.526456 39 H 2.673642 14.052292 13.176599 8.979870 9.941966 40 H 2.673776 13.254800 11.196085 8.609001 8.220120 41 H 4.593491 10.782641 8.885079 6.286946 6.419619 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273967 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634286 2.242991 0.000000 39 H 8.333610 4.693493 2.450771 0.000000 40 H 6.514529 6.336644 4.950947 4.298020 0.000000 41 H 4.098039 4.790012 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882436 10.717445 8.887549 43 H 3.194804 6.906399 8.552338 10.579204 9.395742 41 42 43 41 H 0.000000 42 H 6.536446 0.000000 43 H 7.011110 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406255428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000006 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 1530. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1149 254. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000056 -0.000000527 2 9 0.000000617 0.000001914 -0.000000472 3 9 0.000001266 -0.000000117 0.000000675 4 8 -0.000000435 -0.000000022 -0.000000207 5 1 -0.000000391 0.000000092 -0.000000219 6 7 0.000000903 -0.000000134 0.000000474 7 7 0.000000054 -0.000000059 0.000000089 8 7 0.000000417 -0.000000418 0.000000361 9 7 -0.000000312 -0.000000248 0.000000011 10 7 -0.000000619 -0.000000658 -0.000000202 11 6 0.000000381 0.000000087 0.000000133 12 6 0.000000892 -0.000000408 0.000000610 13 6 0.000000255 -0.000000652 0.000000366 14 6 0.000000075 -0.000000160 0.000000090 15 6 0.000000504 0.000000323 0.000000132 16 6 0.000000361 0.000000899 -0.000000192 17 6 0.000000720 0.000001300 -0.000000181 18 6 0.000001318 0.000001328 0.000000097 19 6 0.000001572 0.000000696 0.000000416 20 6 0.000001136 0.000000353 0.000000400 21 6 0.000000106 -0.000000202 0.000000116 22 6 -0.000000351 -0.000000145 -0.000000067 23 6 -0.000001150 0.000000074 -0.000000555 24 6 -0.000000719 -0.000000116 -0.000000312 25 6 -0.000000729 -0.000000236 -0.000000242 26 6 -0.000001185 -0.000000097 -0.000000596 27 6 -0.000001251 -0.000000415 -0.000000548 28 6 -0.000000650 -0.000000479 -0.000000284 29 6 -0.000000081 -0.000000435 -0.000000031 30 6 -0.000000214 -0.000000509 0.000000031 31 6 -0.000000797 -0.000000331 0.000000304 32 1 0.000000209 0.000000335 -0.000000036 33 1 0.000001250 -0.000000636 0.000000854 34 1 -0.000000094 0.000000940 -0.000000428 35 1 0.000001492 0.000001581 0.000000111 36 1 0.000000369 -0.000000547 0.000000405 37 1 -0.000001552 0.000000158 -0.000000821 38 1 -0.000001588 0.000000039 -0.000000756 39 1 -0.000001569 -0.000000134 -0.000000652 40 1 0.000000168 -0.000000660 0.000000385 41 1 0.000000129 -0.000000518 0.000000289 42 1 0.000000603 -0.000000839 0.000000632 43 1 -0.000000123 -0.000001002 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000656 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 0.000000056 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 119 DE= 1.05D-11 DEPred=-4.75D-12 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00024 0.00219 0.00344 0.00353 0.00956 Eigenvalues --- 0.01229 0.01529 0.01552 0.01594 0.01826 Eigenvalues --- 0.01851 0.01937 0.02000 0.02051 0.02117 Eigenvalues --- 0.02137 0.02153 0.02172 0.02186 0.02218 Eigenvalues --- 0.02234 0.02237 0.02250 0.02266 0.02411 Eigenvalues --- 0.02464 0.02535 0.02588 0.02625 0.02719 Eigenvalues --- 0.02899 0.03732 0.04292 0.05335 0.05576 Eigenvalues --- 0.05727 0.05806 0.06441 0.06568 0.07243 Eigenvalues --- 0.07404 0.08052 0.09185 0.10311 0.12585 Eigenvalues --- 0.13042 0.14482 0.15836 0.15894 0.15930 Eigenvalues --- 0.15995 0.16003 0.16014 0.16026 0.16090 Eigenvalues --- 0.16836 0.17729 0.19788 0.20744 0.21334 Eigenvalues --- 0.22013 0.22640 0.22877 0.22900 0.23953 Eigenvalues --- 0.24248 0.24306 0.24408 0.24632 0.24994 Eigenvalues --- 0.25152 0.25636 0.26026 0.27368 0.28504 Eigenvalues --- 0.29381 0.29818 0.30796 0.32027 0.32386 Eigenvalues --- 0.33210 0.33876 0.34436 0.35026 0.35077 Eigenvalues --- 0.35282 0.35355 0.35399 0.35474 0.35493 Eigenvalues --- 0.35557 0.35619 0.35660 0.35821 0.35944 Eigenvalues --- 0.36003 0.36239 0.36769 0.40754 0.42267 Eigenvalues --- 0.42759 0.43322 0.44081 0.46044 0.46434 Eigenvalues --- 0.46886 0.47702 0.48309 0.49429 0.50167 Eigenvalues --- 0.51290 0.51684 0.52033 0.53048 0.53363 Eigenvalues --- 0.54334 0.56370 0.56754 0.59259 0.60804 Eigenvalues --- 0.65042 0.67137 1.33861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-7.66037551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38814 0.61186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.216976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734426 5.275621 7.319849 2 9 0 -1.123709 7.877801 3.771951 3 9 0 3.834775 9.718640 3.963122 4 8 0 3.139270 5.677171 4.877654 5 1 0 3.376039 5.429665 3.957816 6 7 0 5.317179 7.407686 0.969220 7 7 0 4.493996 6.002638 2.518425 8 7 0 4.996588 7.113320 3.109806 9 7 0 2.017304 7.547412 8.471934 10 7 0 -0.449376 9.374771 15.437100 11 6 0 4.706586 6.229367 1.236529 12 6 0 5.477594 7.936961 2.169242 13 6 0 4.934304 7.259638 4.554739 14 6 0 3.530821 6.986901 5.059492 15 6 0 2.381045 8.044357 4.920955 16 6 0 1.044950 7.520005 4.567169 17 6 0 0.091355 8.347398 4.105522 18 6 0 0.283937 9.777860 4.192995 19 6 0 1.559369 10.217600 4.182328 20 6 0 2.589806 9.395662 4.384943 21 6 0 3.040288 7.614704 6.291617 22 6 0 2.291240 6.927541 7.363597 23 6 0 1.091180 5.481710 8.896181 24 6 0 1.333749 6.743506 9.357611 25 6 0 0.942742 7.293561 10.668696 26 6 0 0.246055 6.522702 11.606166 27 6 0 -0.114112 7.052523 12.832177 28 6 0 0.220522 8.374469 13.142550 29 6 0 0.916201 9.154837 12.215199 30 6 0 1.271237 8.614242 10.991303 31 6 0 -0.150223 8.927970 14.412036 32 1 0 4.411136 5.520665 0.476182 33 1 0 5.924907 8.892560 2.399253 34 1 0 0.837903 6.466531 4.696108 35 1 0 -0.579214 10.398178 4.428324 36 1 0 3.647496 8.419839 6.691306 37 1 0 0.581957 4.666750 9.388043 38 1 0 -0.021180 5.496575 11.382691 39 1 0 -0.653612 6.447253 13.551221 40 1 0 1.175383 10.179316 12.456024 41 1 0 1.810055 9.212343 10.267569 42 1 0 5.279399 8.255996 4.811000 43 1 0 5.595630 6.521750 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596862 7.039982 4.062201 4.797272 4.075819 7 N 5.585468 6.053609 4.041088 2.739922 1.910490 8 N 5.634120 6.203298 2.977524 2.938953 2.485960 9 N 2.562880 5.662593 5.324174 4.204219 5.168005 10 N 9.352101 11.780126 12.252526 11.749576 12.726808 11 C 6.837409 6.567956 4.513246 4.002398 3.132935 12 C 6.900927 6.793334 3.015168 4.232009 3.728547 13 C 4.671336 6.139577 2.757837 2.414668 2.476552 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958761 16 C 3.617995 2.337407 3.603053 2.806887 3.189798 17 C 4.739978 1.344683 3.989208 4.125056 4.395923 18 C 5.670210 2.401868 3.558765 5.043544 5.340713 19 C 5.856436 3.583570 2.339762 4.857474 5.125916 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057902 4.514581 5.441576 24 C 2.543167 6.206878 6.648840 4.946412 5.920719 25 C 3.989188 7.223341 7.694777 6.401064 7.377734 26 C 4.705631 8.067681 9.028237 7.372821 8.335993 27 C 6.079492 9.153582 10.067871 8.703478 9.673112 28 C 6.767467 9.479544 9.956481 9.170769 10.148325 29 C 6.299385 8.779550 8.771131 8.418775 9.386804 30 C 4.984025 7.641803 7.562192 7.035100 8.002603 31 C 8.196991 10.736011 11.210940 10.596834 11.574255 32 H 7.352592 6.859497 5.487616 4.584222 3.633384 33 H 7.406392 7.252380 2.738018 4.923511 4.573564 34 H 3.017621 2.587214 4.482714 2.439741 2.839419 35 H 6.320952 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690339 8.095195 5.282462 6.154372 38 H 4.431440 8.050415 9.367190 7.234402 8.165436 39 H 6.775355 9.894523 11.080579 9.497881 10.454998 40 H 7.123134 9.273399 8.911452 9.030939 9.981063 41 H 4.918593 7.251278 6.640925 6.581447 7.521566 42 H 5.267238 6.497881 2.223772 3.351856 3.512670 43 H 4.666093 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698476 14.237288 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602477 13 C 3.608941 2.433207 1.453658 4.892456 12.324106 14 C 4.483130 2.890242 2.442484 3.774874 11.368318 15 C 4.964116 3.795436 3.314840 3.603986 10.971353 16 C 5.586572 4.289018 4.231400 4.024104 11.127829 17 C 6.166740 5.234504 5.155164 4.838885 11.390898 18 C 6.429929 5.897549 5.521065 5.127258 11.275199 19 C 5.686898 5.398751 4.754086 5.073493 11.463652 20 C 4.801851 4.315372 3.553542 4.521867 11.462427 21 C 5.792668 4.353045 3.768610 2.409316 9.945625 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385825 26 C 11.817111 10.045024 9.752155 3.743095 4.826384 27 C 13.052004 11.345060 10.983963 4.878480 3.505833 28 C 13.232556 11.694451 11.182900 5.072189 2.591202 29 C 12.202179 10.805758 10.184574 4.219985 3.506254 30 C 10.875089 9.433786 8.845847 2.835835 4.827425 31 C 14.591540 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345491 14.520657 34 H 5.902489 4.280714 4.497705 4.100750 11.201958 35 H 7.461628 6.978964 6.604419 5.587446 11.057006 36 H 6.046036 4.896157 4.044031 2.566962 9.704905 37 H 10.040499 8.017499 8.055491 3.346295 7.734353 38 H 11.857099 9.960830 9.809817 4.102908 5.626899 39 H 13.959925 12.182698 11.890818 5.843226 3.488354 40 H 12.521305 11.278905 10.552428 4.848579 3.489119 41 H 10.100297 8.806531 8.111318 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123718 43 H 4.151341 2.778082 2.083249 5.079797 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115319 5.056900 3.898079 2.589621 1.478262 17 C 5.832456 5.738398 4.983891 3.819809 2.449376 18 C 6.394711 5.870142 5.300775 4.368356 2.816526 19 C 5.872708 4.960475 4.503156 3.885030 2.437971 20 C 4.941527 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397655 6.064549 4.789326 4.902381 24 C 8.808652 8.382627 6.024779 4.833239 4.740565 25 C 10.211014 9.655028 7.301657 6.185093 5.972348 26 C 11.292110 10.882309 8.499728 7.339218 7.180923 27 C 12.584744 12.072596 9.697699 8.585131 8.354458 28 C 12.902696 12.175455 9.859669 8.844165 8.507141 29 C 11.977337 11.100035 8.855483 7.920880 7.522295 30 C 10.613429 9.796984 7.528769 6.552888 6.197222 31 C 14.299127 13.510752 11.216151 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195348 5.483971 4.174865 2.766702 2.218418 35 H 7.450249 6.917077 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003620 8.618941 7.404096 7.349552 39 H 13.432455 13.013853 10.621744 9.482097 9.286623 40 H 12.407601 11.373436 9.224116 8.393348 7.923947 41 H 9.942220 8.981110 6.797825 5.919266 5.502409 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179778 4.712356 4.634716 3.879838 23 C 4.785095 5.671176 6.420943 6.698378 6.157611 24 C 4.861553 5.630315 6.081338 6.237290 5.773997 25 C 6.106584 6.701544 6.967099 7.141654 6.827679 26 C 7.154043 7.720952 8.096455 8.395859 8.117458 27 C 8.358967 8.824592 9.067599 9.361525 9.173725 28 C 8.657191 9.037991 9.059142 9.245281 9.129732 29 C 7.821868 8.191409 8.071162 8.128355 8.010734 30 C 6.520587 6.991230 6.967478 7.001137 6.781831 31 C 10.016597 10.325679 10.263508 10.451449 10.405243 32 H 5.662573 6.310550 6.998013 6.627917 5.797522 33 H 5.513414 6.102367 5.985132 4.898265 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726552 2.718501 37 H 5.621055 6.457003 7.293886 7.672466 7.171128 38 H 7.189037 7.816460 8.373424 8.753939 8.425474 39 H 9.205928 9.663682 9.977391 10.338712 10.160390 40 H 8.326043 8.617536 8.320666 8.282691 8.231467 41 H 5.995328 6.455454 6.288823 6.172807 5.936911 42 H 4.304846 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621363 5.702742 4.228293 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010433 6.458293 8.786859 8.609059 9.785829 34 H 2.952024 3.072494 4.321416 4.695976 6.030488 35 H 4.931570 5.375933 6.850082 6.427591 7.134231 36 H 1.084756 2.125643 4.475358 3.908030 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306987 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351564 43 H 3.058294 4.074052 6.035939 6.088348 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776005 11.401620 33 H 11.073970 12.194317 12.174844 11.023099 9.775348 34 H 6.935585 8.212511 8.681231 7.985603 6.665577 35 H 8.198890 9.057288 8.981799 8.026057 7.048353 36 H 6.270947 7.330044 7.305118 6.205932 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632100 9.740513 9.747871 8.641041 7.374947 43 H 8.488623 9.694615 9.918449 8.981533 7.667518 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461627 4.166459 0.000000 34 H 10.071461 5.609851 6.085947 0.000000 35 H 10.100498 8.019548 6.977650 4.187812 0.000000 36 H 8.619196 6.900443 4.881780 3.961065 5.186520 37 H 6.628318 9.737199 9.759496 5.031796 7.667881 38 H 4.579089 11.772763 11.295611 6.810965 8.526449 39 H 2.673642 14.052291 13.176601 8.979867 9.941961 40 H 2.673777 13.254801 11.196087 8.609005 8.220127 41 H 4.593491 10.782642 8.885081 6.286950 6.419626 42 H 11.050441 5.198708 2.576512 4.789809 6.249698 43 H 11.273966 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634286 2.242991 0.000000 39 H 8.333610 4.693493 2.450771 0.000000 40 H 6.514528 6.336644 4.950947 4.298020 0.000000 41 H 4.098038 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882437 10.717446 8.887548 43 H 3.194804 6.906398 8.552339 10.579204 9.395739 41 42 43 41 H 0.000000 42 H 6.536444 0.000000 43 H 7.011106 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405818918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2940 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2460 1661. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000988 0.000000101 -0.000000503 2 9 0.000000622 0.000001913 -0.000000474 3 9 0.000001315 -0.000000101 0.000000689 4 8 -0.000000441 -0.000000001 -0.000000210 5 1 -0.000000383 0.000000090 -0.000000214 6 7 0.000000856 -0.000000107 0.000000470 7 7 0.000000103 -0.000000102 0.000000068 8 7 0.000000426 -0.000000400 0.000000358 9 7 -0.000000254 -0.000000240 -0.000000052 10 7 -0.000000682 -0.000000568 -0.000000024 11 6 0.000000369 0.000000078 0.000000147 12 6 0.000000899 -0.000000405 0.000000603 13 6 0.000000248 -0.000000656 0.000000382 14 6 0.000000061 -0.000000182 0.000000104 15 6 0.000000495 0.000000294 0.000000111 16 6 0.000000356 0.000000893 -0.000000191 17 6 0.000000743 0.000001376 -0.000000193 18 6 0.000001303 0.000001246 0.000000116 19 6 0.000001501 0.000000782 0.000000409 20 6 0.000001128 0.000000312 0.000000421 21 6 0.000000112 -0.000000234 0.000000152 22 6 -0.000000336 -0.000000134 -0.000000116 23 6 -0.000001158 0.000000029 -0.000000584 24 6 -0.000000735 -0.000000146 -0.000000299 25 6 -0.000000721 -0.000000232 -0.000000248 26 6 -0.000001182 -0.000000139 -0.000000477 27 6 -0.000001142 -0.000000143 -0.000000436 28 6 -0.000000702 -0.000000404 -0.000000129 29 6 -0.000000285 -0.000000563 0.000000170 30 6 -0.000000261 -0.000000406 0.000000077 31 6 -0.000000608 -0.000000608 -0.000000313 32 1 0.000000210 0.000000340 -0.000000035 33 1 0.000001240 -0.000000630 0.000000854 34 1 -0.000000091 0.000000954 -0.000000429 35 1 0.000001517 0.000001571 0.000000098 36 1 0.000000368 -0.000000553 0.000000398 37 1 -0.000001565 0.000000152 -0.000000814 38 1 -0.000001551 0.000000002 -0.000000753 39 1 -0.000001513 -0.000000150 -0.000000686 40 1 0.000000135 -0.000000684 0.000000328 41 1 0.000000109 -0.000000498 0.000000247 42 1 0.000000605 -0.000000840 0.000000630 43 1 -0.000000123 -0.000001006 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000019 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 120 DE= 1.82D-12 DEPred=-5.22D-12 R=-3.49D-01 Trust test=-3.49D-01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00167 0.00221 0.00337 0.00883 Eigenvalues --- 0.01138 0.01453 0.01538 0.01592 0.01826 Eigenvalues --- 0.01851 0.01939 0.01994 0.02040 0.02116 Eigenvalues --- 0.02132 0.02144 0.02171 0.02187 0.02218 Eigenvalues --- 0.02233 0.02237 0.02251 0.02265 0.02410 Eigenvalues --- 0.02451 0.02533 0.02584 0.02627 0.02729 Eigenvalues --- 0.02851 0.03732 0.04496 0.05321 0.05540 Eigenvalues --- 0.05726 0.05808 0.06443 0.06570 0.07236 Eigenvalues --- 0.07404 0.07856 0.09136 0.09881 0.12441 Eigenvalues --- 0.13052 0.14414 0.15703 0.15886 0.15930 Eigenvalues --- 0.15998 0.16003 0.16017 0.16026 0.16082 Eigenvalues --- 0.16632 0.17685 0.19755 0.20720 0.21272 Eigenvalues --- 0.21965 0.22212 0.22861 0.22893 0.23947 Eigenvalues --- 0.24207 0.24306 0.24415 0.24543 0.24995 Eigenvalues --- 0.25152 0.25644 0.26049 0.27096 0.28502 Eigenvalues --- 0.29389 0.29862 0.30699 0.31880 0.32341 Eigenvalues --- 0.33199 0.33878 0.34444 0.35020 0.35077 Eigenvalues --- 0.35282 0.35356 0.35399 0.35474 0.35490 Eigenvalues --- 0.35538 0.35619 0.35645 0.35820 0.35933 Eigenvalues --- 0.36004 0.36239 0.36761 0.40708 0.42197 Eigenvalues --- 0.42749 0.43087 0.43565 0.46046 0.46409 Eigenvalues --- 0.46885 0.47619 0.48301 0.49260 0.50065 Eigenvalues --- 0.51317 0.51389 0.52037 0.52331 0.53289 Eigenvalues --- 0.54354 0.56366 0.56648 0.59240 0.60777 Eigenvalues --- 0.65031 0.67116 1.34994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.87601726D-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: 0.87566 0.12434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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D109 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000003 0.000004 YES Predicted change in Energy=-6.450268D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734428 5.275620 7.319850 2 9 0 -1.123707 7.877802 3.771951 3 9 0 3.834778 9.718641 3.963128 4 8 0 3.139270 5.677170 4.877653 5 1 0 3.376040 5.429664 3.957816 6 7 0 5.317171 7.407689 0.969219 7 7 0 4.493998 6.002637 2.518424 8 7 0 4.996587 7.113320 3.109805 9 7 0 2.017305 7.547411 8.471935 10 7 0 -0.449380 9.374774 15.437097 11 6 0 4.706583 6.229368 1.236528 12 6 0 5.477587 7.936964 2.169241 13 6 0 4.934305 7.259636 4.554738 14 6 0 3.530823 6.986900 5.059492 15 6 0 2.381046 8.044357 4.920957 16 6 0 1.044952 7.520006 4.567170 17 6 0 0.091357 8.347399 4.105523 18 6 0 0.283939 9.777860 4.192996 19 6 0 1.559372 10.217601 4.182329 20 6 0 2.589808 9.395662 4.384946 21 6 0 3.040290 7.614702 6.291618 22 6 0 2.291242 6.927540 7.363598 23 6 0 1.091182 5.481708 8.896182 24 6 0 1.333751 6.743505 9.357612 25 6 0 0.942743 7.293560 10.668697 26 6 0 0.246055 6.522702 11.606166 27 6 0 -0.114113 7.052524 12.832176 28 6 0 0.220521 8.374471 13.142548 29 6 0 0.916200 9.154837 12.215198 30 6 0 1.271237 8.614242 10.991302 31 6 0 -0.150226 8.927972 14.412034 32 1 0 4.411134 5.520665 0.476181 33 1 0 5.924896 8.892564 2.399251 34 1 0 0.837905 6.466532 4.696109 35 1 0 -0.579212 10.398178 4.428323 36 1 0 3.647499 8.419837 6.691307 37 1 0 0.581959 4.666749 9.388044 38 1 0 -0.021181 5.496575 11.382692 39 1 0 -0.653614 6.447255 13.551220 40 1 0 1.175382 10.179317 12.456023 41 1 0 1.810056 9.212342 10.267569 42 1 0 5.279401 8.255994 4.811000 43 1 0 5.595631 6.521748 5.015354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951428 5.292619 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744582 5.125978 4.313444 0.981540 0.000000 6 N 7.596861 7.039973 4.062202 4.797271 4.075817 7 N 5.585470 6.053609 4.041093 2.739923 1.910491 8 N 5.634120 6.203295 2.977526 2.938952 2.485959 9 N 2.562880 5.662594 5.324170 4.204220 5.168006 10 N 9.352101 11.780123 12.252519 11.749576 12.726808 11 C 6.837409 6.567952 4.513250 4.002398 3.132935 12 C 6.900926 6.793325 3.015166 4.232008 3.728546 13 C 4.671336 6.139576 2.757837 2.414668 2.476551 14 C 3.356298 4.910816 2.959191 1.379046 1.913800 15 C 3.720042 3.692052 2.415367 2.486031 2.958763 16 C 3.617996 2.337407 3.603054 2.806886 3.189799 17 C 4.739980 1.344683 3.989208 4.125055 4.395923 18 C 5.670213 2.401868 3.558765 5.043543 5.340713 19 C 5.856437 3.583571 2.339762 4.857475 5.125918 20 C 5.130311 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046267 4.662183 2.909037 3.875535 23 C 1.714952 6.074928 7.057899 4.514582 5.441576 24 C 2.543168 6.206878 6.648837 4.946413 5.920720 25 C 3.989188 7.223341 7.694773 6.401065 7.377735 26 C 4.705632 8.067681 9.028233 7.372822 8.335994 27 C 6.079492 9.153581 10.067866 8.703478 9.673113 28 C 6.767467 9.479543 9.956476 9.170770 10.148325 29 C 6.299385 8.779548 8.771125 8.418775 9.386804 30 C 4.984025 7.641802 7.562187 7.035101 8.002604 31 C 8.196991 10.736009 11.210934 10.596835 11.574255 32 H 7.352592 6.859494 5.487622 4.584221 3.633384 33 H 7.406390 7.252369 2.738012 4.923509 4.573562 34 H 3.017622 2.587213 4.482715 2.439740 2.839420 35 H 6.320955 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619684 3.027362 3.327139 4.060394 37 H 2.444654 6.690341 8.095194 5.282463 6.154373 38 H 4.431440 8.050415 9.367186 7.234403 8.165437 39 H 6.775355 9.894522 11.080575 9.497882 10.454999 40 H 7.123134 9.273397 8.911446 9.030939 9.981063 41 H 4.918593 7.251277 6.640920 6.581447 7.521566 42 H 5.267238 6.497880 2.223771 3.351856 3.512670 43 H 4.666094 6.966666 3.798408 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630582 6.149552 0.000000 10 N 15.698473 14.237289 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602475 13 C 3.608941 2.433206 1.453658 4.892456 12.324107 14 C 4.483128 2.890243 2.442484 3.774874 11.368318 15 C 4.964112 3.795438 3.314839 3.603985 10.971351 16 C 5.586566 4.289019 4.231398 4.024104 11.127826 17 C 6.166732 5.234505 5.155161 4.838885 11.390895 18 C 6.429920 5.897550 5.521063 5.127259 11.275197 19 C 5.686892 5.398753 4.754084 5.073493 11.463649 20 C 4.801847 4.315375 3.553542 4.521865 11.462423 21 C 5.792666 4.353047 3.768610 2.409316 9.945624 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169136 2.303219 7.766135 24 C 9.309883 7.570372 7.251774 1.377656 6.860268 25 C 10.640889 8.983587 8.579218 2.458635 5.385824 26 C 11.817109 10.045025 9.752156 3.743095 4.826384 27 C 13.052002 11.345062 10.983964 4.878480 3.505833 28 C 13.232553 11.694452 11.182900 5.072188 2.591202 29 C 12.202177 10.805759 10.184574 4.219985 3.506254 30 C 10.875087 9.433787 8.845847 2.835835 4.827424 31 C 14.591537 13.099021 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345488 14.520653 34 H 5.902484 4.280716 4.497704 4.100749 11.201955 35 H 7.461619 6.978965 6.604417 5.587448 11.057004 36 H 6.046035 4.896158 4.044030 2.566962 9.704905 37 H 10.040498 8.017501 8.055491 3.346295 7.734353 38 H 11.857098 9.960832 9.809817 4.102909 5.626899 39 H 13.959924 12.182700 11.890819 5.843226 3.488354 40 H 12.521302 11.278906 10.552428 4.848579 3.489119 41 H 10.100295 8.806532 8.111317 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123719 43 H 4.151342 2.778080 2.083249 5.079798 12.381222 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719886 4.143916 2.696114 1.568246 0.000000 16 C 5.115317 5.056894 3.898078 2.589621 1.478262 17 C 5.832452 5.738390 4.983891 3.819809 2.449376 18 C 6.394708 5.870133 5.300775 4.368356 2.816526 19 C 5.872707 4.960468 4.503156 3.885030 2.437972 20 C 4.941528 3.921278 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176818 3.871145 2.617057 2.687349 23 C 8.502966 8.397653 6.064549 4.789326 4.902381 24 C 8.808652 8.382625 6.024780 4.833239 4.740564 25 C 10.211014 9.655026 7.301658 6.185093 5.972347 26 C 11.292110 10.882308 8.499729 7.339218 7.180922 27 C 12.584743 12.072595 9.697701 8.585132 8.354456 28 C 12.902696 12.175453 9.859670 8.844165 8.507139 29 C 11.977336 11.100033 8.855484 7.920880 7.522293 30 C 10.613428 9.796982 7.528770 6.552888 6.197220 31 C 14.299127 13.510750 11.216152 10.236597 9.862487 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054630 4.431402 34 H 5.195347 5.483967 4.174865 2.766702 2.218417 35 H 7.450246 6.917069 6.345494 5.378436 3.813960 36 H 5.972807 4.902190 2.750792 2.174797 2.208852 37 H 9.268307 9.315181 7.001916 5.728460 5.882161 38 H 11.217548 11.003619 8.618942 7.404097 7.349551 39 H 13.432455 13.013851 10.621746 9.482098 9.286622 40 H 12.407600 11.373434 9.224117 8.393348 7.923944 41 H 9.942219 8.981108 6.797825 5.919265 5.502407 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662963 2.647669 22 C 3.118376 4.179779 4.712358 4.634718 3.879837 23 C 4.785096 5.671177 6.420944 6.698379 6.157610 24 C 4.861552 5.630316 6.081338 6.237291 5.773995 25 C 6.106583 6.701543 6.967099 7.141653 6.827677 26 C 7.154042 7.720952 8.096455 8.395858 8.117456 27 C 8.358965 8.824590 9.067598 9.361523 9.173722 28 C 8.657188 9.037989 9.059140 9.245279 9.129729 29 C 7.821866 8.191407 8.071161 8.128352 8.010730 30 C 6.520585 6.991229 6.967477 7.001135 6.781828 31 C 10.016594 10.325676 10.263505 10.451446 10.405239 32 H 5.662573 6.310548 6.998011 6.627917 5.797523 33 H 5.513406 6.102356 5.985121 4.898254 3.913937 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718500 37 H 5.621055 6.457004 7.293888 7.672467 7.171127 38 H 7.189036 7.816460 8.373424 8.753939 8.425472 39 H 9.205926 9.663681 9.977389 10.338710 10.160387 40 H 8.326040 8.617533 8.320664 8.282688 8.231463 41 H 5.995326 6.455453 6.288822 6.172806 5.936908 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010430 6.458290 8.786856 8.609057 9.785826 34 H 2.952024 3.072493 4.321416 4.695975 6.030486 35 H 4.931572 5.375935 6.850085 6.427593 7.134232 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475072 6.207050 7.351564 43 H 3.058295 4.074053 6.035940 6.088350 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776004 11.401620 33 H 11.073968 12.194314 12.174841 11.023096 9.775344 34 H 6.935584 8.212509 8.681228 7.985600 6.665575 35 H 8.198891 9.057288 8.981798 8.026056 7.048354 36 H 6.270948 7.330044 7.305119 6.205932 4.916745 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632101 9.740514 9.747872 8.641041 7.374948 43 H 8.488626 9.694618 9.918452 8.981536 7.667521 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071458 5.609851 6.085941 0.000000 35 H 10.100496 8.019545 6.977638 4.187812 0.000000 36 H 8.619196 6.900443 4.881777 3.961065 5.186522 37 H 6.628318 9.737199 9.759494 5.031796 7.667883 38 H 4.579089 11.772763 11.295609 6.810964 8.526451 39 H 2.673642 14.052291 13.176598 8.979865 9.941961 40 H 2.673776 13.254800 11.196083 8.609002 8.220126 41 H 4.593491 10.782642 8.885077 6.286948 6.419627 42 H 11.050442 5.198708 2.576512 4.789809 6.249699 43 H 11.273969 4.796800 3.545867 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634287 2.242991 0.000000 39 H 8.333611 4.693493 2.450771 0.000000 40 H 6.514528 6.336644 4.950947 4.298020 0.000000 41 H 4.098038 4.790012 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882438 10.717447 8.887548 43 H 3.194805 6.906399 8.552341 10.579207 9.395742 41 42 43 41 H 0.000000 42 H 6.536445 0.000000 43 H 7.011108 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406849592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2020 747. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000100 -0.000000524 2 9 0.000000624 0.000001923 -0.000000469 3 9 0.000001283 -0.000000114 0.000000662 4 8 -0.000000430 -0.000000021 -0.000000189 5 1 -0.000000394 0.000000099 -0.000000229 6 7 0.000000946 -0.000000168 0.000000467 7 7 0.000000001 -0.000000007 0.000000094 8 7 0.000000415 -0.000000441 0.000000366 9 7 -0.000000274 -0.000000229 -0.000000031 10 7 -0.000000652 -0.000000592 -0.000000046 11 6 0.000000375 0.000000086 0.000000116 12 6 0.000000898 -0.000000410 0.000000641 13 6 0.000000259 -0.000000653 0.000000356 14 6 0.000000078 -0.000000163 0.000000094 15 6 0.000000482 0.000000285 0.000000160 16 6 0.000000336 0.000000899 -0.000000213 17 6 0.000000766 0.000001316 -0.000000185 18 6 0.000001310 0.000001330 0.000000122 19 6 0.000001471 0.000000704 0.000000421 20 6 0.000001193 0.000000354 0.000000390 21 6 0.000000091 -0.000000215 0.000000143 22 6 -0.000000354 -0.000000154 -0.000000097 23 6 -0.000001175 0.000000044 -0.000000571 24 6 -0.000000715 -0.000000149 -0.000000309 25 6 -0.000000725 -0.000000236 -0.000000260 26 6 -0.000001201 -0.000000141 -0.000000489 27 6 -0.000001152 -0.000000188 -0.000000466 28 6 -0.000000691 -0.000000404 -0.000000121 29 6 -0.000000252 -0.000000563 0.000000130 30 6 -0.000000240 -0.000000397 0.000000060 31 6 -0.000000662 -0.000000555 -0.000000211 32 1 0.000000208 0.000000336 -0.000000038 33 1 0.000001265 -0.000000638 0.000000848 34 1 -0.000000092 0.000000950 -0.000000430 35 1 0.000001513 0.000001571 0.000000106 36 1 0.000000371 -0.000000548 0.000000400 37 1 -0.000001559 0.000000155 -0.000000813 38 1 -0.000001555 0.000000008 -0.000000764 39 1 -0.000001521 -0.000000155 -0.000000680 40 1 0.000000149 -0.000000674 0.000000334 41 1 0.000000110 -0.000000509 0.000000251 42 1 0.000000604 -0.000000839 0.000000632 43 1 -0.000000128 -0.000000997 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000652 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 0.000000027 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 121 Trust test= 0.00D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00051 0.00217 0.00261 0.00363 0.00950 Eigenvalues --- 0.01203 0.01514 0.01544 0.01592 0.01826 Eigenvalues --- 0.01852 0.01938 0.01998 0.02048 0.02117 Eigenvalues --- 0.02136 0.02154 0.02172 0.02187 0.02218 Eigenvalues --- 0.02233 0.02236 0.02250 0.02264 0.02411 Eigenvalues --- 0.02454 0.02532 0.02586 0.02624 0.02726 Eigenvalues --- 0.02859 0.03724 0.04448 0.05317 0.05575 Eigenvalues --- 0.05725 0.05811 0.06444 0.06576 0.07264 Eigenvalues --- 0.07408 0.08016 0.09173 0.10188 0.12546 Eigenvalues --- 0.13050 0.14452 0.15829 0.15897 0.15930 Eigenvalues --- 0.15998 0.16003 0.16015 0.16024 0.16089 Eigenvalues --- 0.16801 0.17721 0.19771 0.20653 0.21307 Eigenvalues --- 0.22012 0.22571 0.22884 0.22894 0.23955 Eigenvalues --- 0.24235 0.24306 0.24425 0.24602 0.24995 Eigenvalues --- 0.25152 0.25641 0.26006 0.27324 0.28529 Eigenvalues --- 0.29410 0.29828 0.30822 0.31999 0.32385 Eigenvalues --- 0.33207 0.33849 0.34444 0.35026 0.35080 Eigenvalues --- 0.35282 0.35357 0.35399 0.35475 0.35490 Eigenvalues --- 0.35558 0.35618 0.35665 0.35816 0.35944 Eigenvalues --- 0.36003 0.36237 0.36739 0.40708 0.42273 Eigenvalues --- 0.42761 0.43430 0.44049 0.46054 0.46447 Eigenvalues --- 0.46884 0.47728 0.48305 0.49440 0.50180 Eigenvalues --- 0.51268 0.51698 0.51973 0.52799 0.53368 Eigenvalues --- 0.54365 0.56369 0.56774 0.59222 0.60789 Eigenvalues --- 0.65045 0.67106 1.34686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.30837415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.06030568D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77534 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 0.00000 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2.18932 -0.00000 0.00000 -0.00000 -0.00000 2.18932 A45 2.02623 0.00000 0.00000 0.00000 0.00000 2.02623 A46 2.14630 -0.00000 0.00000 0.00000 0.00000 2.14630 A47 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 -0.00000 0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A57 2.21199 -0.00000 0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 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2.45020 0.00000 0.00000 0.00000 0.00000 2.45020 D42 -0.07544 0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10062 0.00000 0.00000 -0.00000 -0.00000 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 -0.00001 -0.00001 -2.85202 D48 0.30403 -0.00000 0.00000 -0.00000 -0.00000 0.30402 D49 -0.25662 -0.00000 0.00000 -0.00001 -0.00001 -0.25663 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32272 -0.00000 0.00000 -0.00001 -0.00001 2.32271 D52 -0.80443 0.00000 0.00000 -0.00001 -0.00001 -0.80443 D53 0.02924 0.00000 0.00000 0.00001 0.00001 0.02925 D54 3.04149 -0.00000 0.00000 0.00001 0.00001 3.04150 D55 -2.52228 0.00000 0.00000 0.00001 0.00001 -2.52226 D56 0.48997 0.00000 0.00000 0.00001 0.00001 0.48998 D57 1.18966 0.00000 0.00000 0.00001 0.00001 1.18968 D58 -2.08127 0.00000 0.00000 0.00001 0.00001 -2.08126 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21533 D60 -2.56699 -0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 -0.00000 0.00000 -0.00001 -0.00001 2.76796 D74 -0.23982 -0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09037 -0.00000 0.00000 -0.00000 -0.00000 -0.09038 D76 3.02406 -0.00000 0.00000 -0.00000 -0.00000 3.02405 D77 1.24878 -0.00000 0.00000 -0.00000 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0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.975579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734432 5.275622 7.319851 2 9 0 -1.123717 7.877784 3.771956 3 9 0 3.834759 9.718639 3.963102 4 8 0 3.139276 5.677173 4.877657 5 1 0 3.376042 5.429667 3.957818 6 7 0 5.317196 7.407683 0.969222 7 7 0 4.493993 6.002646 2.518426 8 7 0 4.996590 7.113326 3.109806 9 7 0 2.017300 7.547416 8.471932 10 7 0 -0.449366 9.374768 15.437105 11 6 0 4.706593 6.229370 1.236530 12 6 0 5.477608 7.936960 2.169243 13 6 0 4.934302 7.259647 4.554739 14 6 0 3.530820 6.986905 5.059491 15 6 0 2.381039 8.044355 4.920951 16 6 0 1.044946 7.519997 4.567167 17 6 0 0.091346 8.347386 4.105524 18 6 0 0.283922 9.777849 4.192997 19 6 0 1.559353 10.217592 4.182323 20 6 0 2.589795 9.395659 4.384935 21 6 0 3.040283 7.614709 6.291615 22 6 0 2.291239 6.927545 7.363596 23 6 0 1.091186 5.481711 8.896183 24 6 0 1.333749 6.743509 9.357611 25 6 0 0.942742 7.293563 10.668696 26 6 0 0.246028 6.522713 11.606153 27 6 0 -0.114137 7.052533 12.832165 28 6 0 0.220526 8.374469 13.142552 29 6 0 0.916231 9.154828 12.215213 30 6 0 1.271264 8.614234 10.991315 31 6 0 -0.150216 8.927968 14.412039 32 1 0 4.411142 5.520668 0.476184 33 1 0 5.924927 8.892556 2.399254 34 1 0 0.837905 6.466522 4.696107 35 1 0 -0.579230 10.398163 4.428330 36 1 0 3.647488 8.419847 6.691302 37 1 0 0.581970 4.666748 9.388047 38 1 0 -0.021232 5.496595 11.382667 39 1 0 -0.653658 6.447271 13.551200 40 1 0 1.175435 10.179299 12.456048 41 1 0 1.810103 9.212328 10.267591 42 1 0 5.279392 8.256009 4.810997 43 1 0 5.595631 6.521765 5.015360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246696 0.000000 3 F 5.951432 5.292615 0.000000 4 O 2.845899 4.923248 4.201614 0.000000 5 H 3.744580 5.125978 4.313436 0.981540 0.000000 6 N 7.596866 7.040006 4.062198 4.797277 4.075823 7 N 5.585466 6.053606 4.041074 2.739920 1.910489 8 N 5.634120 6.203306 2.977520 2.938953 2.485962 9 N 2.562880 5.662588 5.324182 4.204219 5.168005 10 N 9.352100 11.780128 12.252540 11.749575 12.726806 11 C 6.837410 6.567965 4.513235 4.002400 3.132937 12 C 6.900931 6.793356 3.015172 4.232014 3.728551 13 C 4.671335 6.139580 2.757838 2.414668 2.476554 14 C 3.356297 4.910818 2.959192 1.379047 1.913800 15 C 3.720041 3.692053 2.415368 2.486031 2.958758 16 C 3.617993 2.337408 3.603051 2.806888 3.189795 17 C 4.739975 1.344683 3.989206 4.125058 4.395921 18 C 5.670206 2.401868 3.558764 5.043545 5.340711 19 C 5.856432 3.583569 2.339762 4.857474 5.125913 20 C 5.130310 4.058307 1.353586 3.791022 4.065674 21 C 2.869468 4.874094 3.237235 2.400651 3.214615 22 C 1.743788 5.046262 4.662191 2.909037 3.875534 23 C 1.714952 6.074921 7.057907 4.514580 5.441574 24 C 2.543167 6.206872 6.648848 4.946412 5.920718 25 C 3.989188 7.223337 7.694787 6.401064 7.377733 26 C 4.705631 8.067655 9.028243 7.372821 8.335993 27 C 6.079492 9.153561 10.067879 8.703477 9.673111 28 C 6.767466 9.479544 9.956494 9.170769 10.148324 29 C 6.299385 8.779568 8.771148 8.418773 9.386803 30 C 4.984025 7.641822 7.562209 7.035099 8.002602 31 C 8.196991 10.736012 11.210954 10.596833 11.574254 32 H 7.352591 6.859502 5.487602 4.584223 3.633385 33 H 7.406398 7.252411 2.738035 4.923517 4.573569 34 H 3.017621 2.587214 4.482711 2.439742 2.839415 35 H 6.320945 2.660752 4.490154 6.026352 6.368006 36 H 3.733766 5.619681 3.027377 3.327139 4.060394 37 H 2.444654 6.690336 8.095201 5.282461 6.154371 38 H 4.431440 8.050370 9.367191 7.234402 8.165436 39 H 6.775355 9.894490 11.080585 9.497881 10.454998 40 H 7.123134 9.273432 8.911473 9.030938 9.981062 41 H 4.918592 7.251316 6.640947 6.581445 7.521564 42 H 5.267238 6.497882 2.223776 3.351856 3.512672 43 H 4.666091 6.966669 3.798411 2.601150 2.690288 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197530 6.630578 6.149553 0.000000 10 N 15.698481 14.237285 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200650 14.602481 13 C 3.608941 2.433207 1.453658 4.892455 12.324102 14 C 4.483134 2.890238 2.442485 3.774874 11.368318 15 C 4.964125 3.795429 3.314841 3.603987 10.971357 16 C 5.586586 4.289011 4.231403 4.024104 11.127834 17 C 6.166761 5.234499 5.155170 4.838881 11.390900 18 C 6.429950 5.897545 5.521071 5.127252 11.275201 19 C 5.686914 5.398744 4.754089 5.073490 11.463656 20 C 4.801860 4.315364 3.553542 4.521869 11.462435 21 C 5.792673 4.353042 3.768611 2.409317 9.945625 22 C 7.090485 5.402152 5.044618 1.299112 8.870251 23 C 9.187233 7.247501 7.169136 2.303219 7.766135 24 C 9.309890 7.570368 7.251774 1.377656 6.860268 25 C 10.640896 8.983583 8.579218 2.458635 5.385824 26 C 11.817116 10.045022 9.752157 3.743095 4.826384 27 C 13.052009 11.345058 10.983965 4.878480 3.505833 28 C 13.232561 11.694448 11.182900 5.072189 2.591202 29 C 12.202185 10.805754 10.184571 4.219985 3.506254 30 C 10.875095 9.433781 8.845844 2.835835 4.827424 31 C 14.591545 13.099016 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226972 2.128932 7.345500 14.520664 34 H 5.902500 4.280708 4.497707 4.100751 11.201964 35 H 7.461651 6.978960 6.604425 5.587436 11.057004 36 H 6.046040 4.896155 4.044031 2.566962 9.704904 37 H 10.040504 8.017497 8.055490 3.346295 7.734352 38 H 11.857104 9.960829 9.809821 4.102908 5.626899 39 H 13.959930 12.182697 11.890821 5.843226 3.488354 40 H 12.521311 11.278901 10.552424 4.848580 3.489118 41 H 10.100303 8.806526 8.111313 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954371 12.123715 43 H 4.151338 2.778088 2.083250 5.079794 12.381211 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611941 1.516220 0.000000 15 C 4.719887 4.143932 2.696114 1.568244 0.000000 16 C 5.115322 5.056915 3.898080 2.589621 1.478262 17 C 5.832462 5.738419 4.983893 3.819809 2.449376 18 C 6.394718 5.870164 5.300777 4.368355 2.816526 19 C 5.872711 4.960493 4.503156 3.885028 2.437970 20 C 4.941525 3.921295 3.176176 2.672574 1.468644 21 C 5.499967 4.799828 2.594246 1.467275 1.580480 22 C 6.622864 6.176825 3.871144 2.617057 2.687349 23 C 8.502967 8.397659 6.064548 4.789325 4.902381 24 C 8.808653 8.382632 6.024778 4.833239 4.740566 25 C 10.211015 9.655033 7.301655 6.185093 5.972349 26 C 11.292111 10.882315 8.499731 7.339218 7.180918 27 C 12.584744 12.072602 9.697701 8.585132 8.354455 28 C 12.902697 12.175460 9.859667 8.844165 8.507144 29 C 11.977338 11.100039 8.855476 7.920879 7.522304 30 C 10.613430 9.796988 7.528762 6.552888 6.197232 31 C 14.299128 13.510757 11.216148 10.236597 9.862493 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879903 4.054641 4.431427 34 H 5.195350 5.483984 4.174866 2.766702 2.218418 35 H 7.450258 6.917100 6.345494 5.378434 3.813959 36 H 5.972808 4.902197 2.750792 2.174797 2.208852 37 H 9.268308 9.315186 7.001913 5.728460 5.882162 38 H 11.217548 11.003627 8.618948 7.404097 7.349541 39 H 13.432455 13.013859 10.621749 9.482098 9.286617 40 H 12.407603 11.373440 9.224106 8.393348 7.923961 41 H 9.942221 8.981113 6.797813 5.919264 5.502426 42 H 4.148756 2.668323 1.085123 2.174828 2.908150 43 H 3.892999 3.180737 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773037 2.378784 1.349152 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743266 4.084226 3.662958 2.647669 22 C 3.118374 4.179774 4.712351 4.634713 3.879839 23 C 4.785094 5.671172 6.420938 6.698375 6.157612 24 C 4.861552 5.630311 6.081332 6.237287 5.773999 25 C 6.106584 6.701540 6.967094 7.141651 6.827683 26 C 7.154031 7.720932 8.096433 8.395844 8.117454 27 C 8.358958 8.824576 9.067581 9.361513 9.173723 28 C 8.657194 9.037991 9.059140 9.245282 9.129738 29 C 7.821882 8.191425 8.071178 8.128369 8.010748 30 C 6.520602 6.991247 6.967494 7.001151 6.781844 31 C 10.016601 10.325681 10.263508 10.451452 10.405250 32 H 5.662573 6.310553 6.998016 6.627916 5.797516 33 H 5.513436 6.102396 5.985165 4.898295 3.913968 34 H 1.081342 2.108029 3.394835 3.854217 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324096 36 H 3.477773 4.397459 4.404461 3.726549 2.718503 37 H 5.621055 6.457000 7.293883 7.672464 7.171129 38 H 7.189014 7.816424 8.373387 8.753913 8.425462 39 H 9.205913 9.663656 9.977363 10.338693 10.160384 40 H 8.326065 8.617564 8.320696 8.282716 8.231487 41 H 5.995355 6.455488 6.288858 6.172837 5.936933 42 H 4.304846 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870081 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050968 9.478683 10.911474 33 H 5.010442 6.458301 8.786866 8.609067 9.785837 34 H 2.952025 3.072494 4.321417 4.695977 6.030490 35 H 4.931564 5.375925 6.850073 6.427581 7.134221 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932173 6.144265 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148450 6.475071 6.207048 7.351562 43 H 3.058293 4.074050 6.035937 6.088345 7.362422 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643398 12.776006 11.401622 33 H 11.073980 12.194327 12.174853 11.023106 9.775354 34 H 6.935576 8.212505 8.681235 7.985617 6.665592 35 H 8.198860 9.057262 8.981793 8.026072 7.048369 36 H 6.270950 7.330046 7.305118 6.205929 4.916741 37 H 2.911607 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632103 9.740515 9.747869 8.641034 7.374940 43 H 8.488628 9.694617 9.918443 8.981519 7.667504 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461635 4.166459 0.000000 34 H 10.071467 5.609850 6.085965 0.000000 35 H 10.100494 8.019553 6.977683 4.187813 0.000000 36 H 8.619195 6.900442 4.881788 3.961066 5.186513 37 H 6.628317 9.737199 9.759502 5.031798 7.667874 38 H 4.579088 11.772760 11.295621 6.810944 8.526402 39 H 2.673641 14.052289 13.176611 8.979855 9.941923 40 H 2.673776 13.254803 11.196093 8.609026 8.220159 41 H 4.593491 10.782644 8.885086 6.286975 6.419664 42 H 11.050438 5.198707 2.576512 4.789809 6.249697 43 H 11.273959 4.796804 3.545856 4.768746 7.314367 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634291 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514523 6.336643 4.950947 4.298020 0.000000 41 H 4.098031 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882445 10.717451 8.887537 43 H 3.194802 6.906394 8.552352 10.579212 9.395719 41 42 43 41 H 0.000000 42 H 6.536431 0.000000 43 H 7.011083 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404068681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000021 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3207 3080. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1155 225. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001026 0.000000137 -0.000000497 2 9 0.000000639 0.000001912 -0.000000476 3 9 0.000001238 -0.000000115 0.000000761 4 8 -0.000000480 -0.000000008 -0.000000221 5 1 -0.000000368 0.000000079 -0.000000209 6 7 0.000000771 -0.000000042 0.000000472 7 7 0.000000212 -0.000000230 0.000000035 8 7 0.000000384 -0.000000328 0.000000361 9 7 -0.000000223 -0.000000249 -0.000000082 10 7 -0.000000629 -0.000000682 -0.000000271 11 6 0.000000363 0.000000099 0.000000221 12 6 0.000000932 -0.000000437 0.000000530 13 6 0.000000263 -0.000000679 0.000000394 14 6 0.000000092 -0.000000224 0.000000064 15 6 0.000000485 0.000000375 0.000000038 16 6 0.000000382 0.000000882 -0.000000137 17 6 0.000000645 0.000001393 -0.000000195 18 6 0.000001264 0.000001140 0.000000107 19 6 0.000001666 0.000000860 0.000000398 20 6 0.000001154 0.000000318 0.000000365 21 6 0.000000084 -0.000000264 0.000000254 22 6 -0.000000271 -0.000000145 -0.000000135 23 6 -0.000001134 0.000000033 -0.000000605 24 6 -0.000000775 -0.000000151 -0.000000224 25 6 -0.000000716 -0.000000219 -0.000000230 26 6 -0.000001134 -0.000000146 -0.000000562 27 6 -0.000001179 -0.000000385 -0.000000500 28 6 -0.000000673 -0.000000502 -0.000000289 29 6 -0.000000163 -0.000000408 -0.000000028 30 6 -0.000000267 -0.000000483 0.000000016 31 6 -0.000000774 -0.000000292 0.000000348 32 1 0.000000217 0.000000352 -0.000000031 33 1 0.000001216 -0.000000614 0.000000862 34 1 -0.000000096 0.000000940 -0.000000421 35 1 0.000001494 0.000001605 0.000000091 36 1 0.000000357 -0.000000539 0.000000380 37 1 -0.000001578 0.000000153 -0.000000817 38 1 -0.000001530 0.000000010 -0.000000726 39 1 -0.000001511 -0.000000163 -0.000000637 40 1 0.000000107 -0.000000642 0.000000345 41 1 0.000000077 -0.000000485 0.000000254 42 1 0.000000592 -0.000000835 0.000000624 43 1 -0.000000107 -0.000001018 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000057 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 122 DE= 1.14D-11 DEPred=-5.98D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00072 0.00204 0.00253 0.00347 0.00948 Eigenvalues --- 0.01194 0.01499 0.01541 0.01589 0.01826 Eigenvalues --- 0.01852 0.01942 0.01998 0.02047 0.02116 Eigenvalues --- 0.02137 0.02147 0.02172 0.02187 0.02219 Eigenvalues --- 0.02233 0.02237 0.02252 0.02264 0.02408 Eigenvalues --- 0.02457 0.02533 0.02586 0.02622 0.02727 Eigenvalues --- 0.02864 0.03724 0.04511 0.05308 0.05558 Eigenvalues --- 0.05726 0.05818 0.06445 0.06554 0.07268 Eigenvalues --- 0.07406 0.07963 0.09166 0.10124 0.12519 Eigenvalues --- 0.13050 0.14464 0.15802 0.15893 0.15930 Eigenvalues --- 0.15996 0.16003 0.16016 0.16026 0.16085 Eigenvalues --- 0.16756 0.17716 0.19742 0.20590 0.21293 Eigenvalues --- 0.22006 0.22462 0.22872 0.22893 0.23953 Eigenvalues --- 0.24193 0.24302 0.24418 0.24576 0.24995 Eigenvalues --- 0.25152 0.25643 0.26031 0.27265 0.28528 Eigenvalues --- 0.29379 0.29871 0.30785 0.31961 0.32382 Eigenvalues --- 0.33200 0.33828 0.34445 0.35025 0.35080 Eigenvalues --- 0.35270 0.35355 0.35398 0.35474 0.35489 Eigenvalues --- 0.35548 0.35619 0.35653 0.35815 0.35936 Eigenvalues --- 0.36002 0.36237 0.36716 0.40771 0.42269 Eigenvalues --- 0.42758 0.43304 0.43813 0.46046 0.46396 Eigenvalues --- 0.46883 0.47684 0.48299 0.49349 0.50143 Eigenvalues --- 0.51163 0.51550 0.51968 0.52620 0.53329 Eigenvalues --- 0.54397 0.56361 0.56724 0.59224 0.60786 Eigenvalues --- 0.65038 0.67031 1.34998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.78005135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11157 0.88843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77534 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.169725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734420 5.275624 7.319847 2 9 0 -1.123712 7.877801 3.771950 3 9 0 3.834771 9.718638 3.963112 4 8 0 3.139269 5.677172 4.877654 5 1 0 3.376036 5.429666 3.957816 6 7 0 5.317193 7.407682 0.969223 7 7 0 4.493991 6.002642 2.518425 8 7 0 4.996590 7.113320 3.109807 9 7 0 2.017301 7.547414 8.471933 10 7 0 -0.449368 9.374768 15.437104 11 6 0 4.706590 6.229368 1.236530 12 6 0 5.477607 7.936957 2.169245 13 6 0 4.934302 7.259639 4.554741 14 6 0 3.530819 6.986902 5.059491 15 6 0 2.381042 8.044357 4.920952 16 6 0 1.044948 7.520005 4.567165 17 6 0 0.091352 8.347398 4.105521 18 6 0 0.283933 9.777860 4.192996 19 6 0 1.559366 10.217599 4.182326 20 6 0 2.589804 9.395661 4.384939 21 6 0 3.040284 7.614706 6.291616 22 6 0 2.291236 6.927543 7.363596 23 6 0 1.091176 5.481712 8.896180 24 6 0 1.333747 6.743507 9.357610 25 6 0 0.942741 7.293561 10.668696 26 6 0 0.246058 6.522701 11.606168 27 6 0 -0.114107 7.052521 12.832179 28 6 0 0.220525 8.374468 13.142551 29 6 0 0.916200 9.154837 12.215199 30 6 0 1.271234 8.614243 10.991302 31 6 0 -0.150218 8.927968 14.412039 32 1 0 4.411137 5.520668 0.476182 33 1 0 5.924926 8.892552 2.399258 34 1 0 0.837902 6.466530 4.696103 35 1 0 -0.579217 10.398177 4.428327 36 1 0 3.647491 8.419842 6.691304 37 1 0 0.581953 4.666752 9.388041 38 1 0 -0.021176 5.496573 11.382694 39 1 0 -0.653604 6.447250 13.551225 40 1 0 1.175381 10.179317 12.456024 41 1 0 1.810050 9.212345 10.267568 42 1 0 5.279397 8.255998 4.811001 43 1 0 5.595628 6.521753 5.015360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246696 0.000000 3 F 5.951430 5.292616 0.000000 4 O 2.845900 4.923247 4.201614 0.000000 5 H 3.744581 5.125977 4.313438 0.981540 0.000000 6 N 7.596865 7.039997 4.062199 4.797276 4.075822 7 N 5.585467 6.053606 4.041079 2.739921 1.910490 8 N 5.634120 6.203303 2.977521 2.938953 2.485961 9 N 2.562880 5.662593 5.324179 4.204219 5.168005 10 N 9.352100 11.780130 12.252534 11.749575 12.726807 11 C 6.837410 6.567961 4.513238 4.002400 3.132937 12 C 6.900930 6.793348 3.015171 4.232013 3.728550 13 C 4.671336 6.139579 2.757838 2.414668 2.476553 14 C 3.356297 4.910818 2.959192 1.379047 1.913800 15 C 3.720040 3.692053 2.415368 2.486031 2.958758 16 C 3.617993 2.337407 3.603052 2.806888 3.189795 17 C 4.739975 1.344683 3.989206 4.125057 4.395921 18 C 5.670206 2.401868 3.558764 5.043545 5.340711 19 C 5.856432 3.583570 2.339762 4.857474 5.125914 20 C 5.130310 4.058307 1.353586 3.791022 4.065675 21 C 2.869468 4.874095 3.237232 2.400651 3.214615 22 C 1.743788 5.046264 4.662189 2.909037 3.875534 23 C 1.714952 6.074924 7.057905 4.514581 5.441575 24 C 2.543168 6.206877 6.648845 4.946412 5.920718 25 C 3.989188 7.223342 7.694784 6.401064 7.377733 26 C 4.705631 8.067684 9.028243 7.372820 8.335993 27 C 6.079492 9.153586 10.067878 8.703477 9.673111 28 C 6.767467 9.479547 9.956489 9.170769 10.148324 29 C 6.299385 8.779551 8.771139 8.418774 9.386803 30 C 4.984025 7.641803 7.562200 7.035100 8.002603 31 C 8.196991 10.736015 11.210948 10.596834 11.574254 32 H 7.352592 6.859499 5.487607 4.584223 3.633385 33 H 7.406396 7.252400 2.738030 4.923515 4.573567 34 H 3.017621 2.587214 4.482712 2.439742 2.839415 35 H 6.320945 2.660752 4.490154 6.026352 6.368006 36 H 3.733766 5.619681 3.027372 3.327139 4.060394 37 H 2.444654 6.690337 8.095198 5.282462 6.154371 38 H 4.431440 8.050419 9.367195 7.234401 8.165435 39 H 6.775355 9.894528 11.080586 9.497880 10.454997 40 H 7.123135 9.273400 8.911461 9.030939 9.981062 41 H 4.918593 7.251277 6.640933 6.581447 7.521565 42 H 5.267238 6.497882 2.223775 3.351856 3.512671 43 H 4.666093 6.966669 3.798410 2.601150 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197528 6.630579 6.149552 0.000000 10 N 15.698479 14.237286 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200648 14.602479 13 C 3.608941 2.433207 1.453658 4.892454 12.324103 14 C 4.483133 2.890239 2.442485 3.774874 11.368318 15 C 4.964121 3.795430 3.314840 3.603987 10.971357 16 C 5.586581 4.289012 4.231401 4.024106 11.127834 17 C 6.166753 5.234500 5.155167 4.838885 11.390902 18 C 6.429943 5.897546 5.521069 5.127256 11.275202 19 C 5.686909 5.398745 4.754087 5.073492 11.463656 20 C 4.801857 4.315366 3.553542 4.521869 11.462433 21 C 5.792671 4.353043 3.768611 2.409316 9.945624 22 C 7.090483 5.402153 5.044618 1.299112 8.870251 23 C 9.187232 7.247502 7.169136 2.303219 7.766135 24 C 9.309888 7.570369 7.251774 1.377656 6.860268 25 C 10.640894 8.983583 8.579218 2.458635 5.385824 26 C 11.817114 10.045022 9.752155 3.743095 4.826384 27 C 13.052007 11.345058 10.983963 4.878480 3.505833 28 C 13.232559 11.694449 11.182900 5.072189 2.591202 29 C 12.202183 10.805756 10.184573 4.219985 3.506254 30 C 10.875093 9.433783 8.845847 2.835835 4.827424 31 C 14.591543 13.099017 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226972 2.128932 7.345496 14.520661 34 H 5.902496 4.280709 4.497706 4.100754 11.201965 35 H 7.461643 6.978961 6.604422 5.587441 11.057006 36 H 6.046039 4.896155 4.044031 2.566961 9.704904 37 H 10.040503 8.017498 8.055491 3.346295 7.734352 38 H 11.857103 9.960828 9.809816 4.102908 5.626899 39 H 13.959929 12.182696 11.890817 5.843226 3.488354 40 H 12.521308 11.278903 10.552428 4.848579 3.489119 41 H 10.100301 8.806529 8.111318 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954371 12.123715 43 H 4.151339 2.778086 2.083250 5.079794 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611939 1.516220 0.000000 15 C 4.719886 4.143927 2.696114 1.568245 0.000000 16 C 5.115320 5.056909 3.898079 2.589621 1.478262 17 C 5.832459 5.738411 4.983893 3.819809 2.449376 18 C 6.394714 5.870156 5.300776 4.368355 2.816526 19 C 5.872709 4.960487 4.503156 3.885029 2.437970 20 C 4.941525 3.921291 3.176176 2.672574 1.468644 21 C 5.499967 4.799826 2.594247 1.467275 1.580480 22 C 6.622864 6.176824 3.871144 2.617057 2.687349 23 C 8.502967 8.397657 6.064548 4.789326 4.902381 24 C 8.808652 8.382630 6.024778 4.833239 4.740567 25 C 10.211015 9.655031 7.301655 6.185093 5.972350 26 C 11.292111 10.882312 8.499725 7.339217 7.180926 27 C 12.584744 12.072599 9.697697 8.585131 8.354461 28 C 12.902697 12.175457 9.859667 8.844165 8.507144 29 C 11.977337 11.100038 8.855481 7.920880 7.522298 30 C 10.613429 9.796988 7.528768 6.552888 6.197224 31 C 14.299128 13.510755 11.216149 10.236597 9.862493 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054638 4.431421 34 H 5.195348 5.483979 4.174866 2.766702 2.218418 35 H 7.450254 6.917092 6.345494 5.378435 3.813959 36 H 5.972808 4.902195 2.750792 2.174797 2.208852 37 H 9.268308 9.315185 7.001914 5.728460 5.882161 38 H 11.217548 11.003622 8.618939 7.404096 7.349555 39 H 13.432456 13.013855 10.621742 9.482097 9.286627 40 H 12.407602 11.373440 9.224114 8.393349 7.923950 41 H 9.942220 8.981114 6.797824 5.919266 5.502411 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892998 3.180738 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378784 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743267 4.084227 3.662959 2.647669 22 C 3.118376 4.179776 4.712353 4.634714 3.879838 23 C 4.785096 5.671174 6.420939 6.698376 6.157612 24 C 4.861555 5.630315 6.081336 6.237289 5.773999 25 C 6.106587 6.701545 6.967099 7.141654 6.827682 26 C 7.154047 7.720955 8.096456 8.395860 8.117462 27 C 8.358972 8.824595 9.067601 9.361527 9.173729 28 C 8.657195 9.037994 9.059143 9.245283 9.129737 29 C 7.821872 8.191411 8.071162 8.128356 8.010738 30 C 6.520590 6.991231 6.967477 7.001137 6.781834 31 C 10.016602 10.325682 10.263510 10.451452 10.405248 32 H 5.662572 6.310551 6.998014 6.627915 5.797517 33 H 5.513429 6.102386 5.985154 4.898285 3.913961 34 H 1.081342 2.108029 3.394835 3.854217 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324096 36 H 3.477773 4.397459 4.404461 3.726549 2.718501 37 H 5.621055 6.457001 7.293883 7.672464 7.171128 38 H 7.189041 7.816463 8.373425 8.753941 8.425477 39 H 9.205933 9.663686 9.977393 10.338715 10.160395 40 H 8.326046 8.617537 8.320665 8.282692 8.231471 41 H 5.995330 6.455453 6.288820 6.172806 5.936913 42 H 4.304846 5.236589 5.258579 4.252263 2.951994 43 H 4.680392 5.870080 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050968 9.478683 10.911474 33 H 5.010439 6.458298 8.786863 8.609064 9.785834 34 H 2.952025 3.072495 4.321418 4.695980 6.030493 35 H 4.931565 5.375927 6.850076 6.427586 7.134227 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306987 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932173 6.144265 5.894665 4.629258 3.402388 41 H 4.458040 3.726247 4.039197 2.673957 2.143563 42 H 2.759910 4.148450 6.475071 6.207048 7.351562 43 H 3.058294 4.074051 6.035938 6.088345 7.362422 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776005 11.401620 33 H 11.073975 12.194322 12.174849 11.023105 9.775353 34 H 6.935591 8.212517 8.681237 7.985608 6.665581 35 H 8.198889 9.057288 8.981798 8.026054 7.048349 36 H 6.270946 7.330043 7.305117 6.205931 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632098 9.740510 9.747869 8.641039 7.374946 43 H 8.488619 9.694610 9.918444 8.981530 7.667515 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461632 4.166459 0.000000 34 H 10.071467 5.609849 6.085959 0.000000 35 H 10.100497 8.019550 6.977672 4.187813 0.000000 36 H 8.619195 6.900443 4.881786 3.961066 5.186515 37 H 6.628317 9.737199 9.759500 5.031798 7.667875 38 H 4.579089 11.772764 11.295615 6.810970 8.526449 39 H 2.673642 14.052291 13.176605 8.979874 9.941962 40 H 2.673776 13.254800 11.196093 8.609009 8.220123 41 H 4.593491 10.782642 8.885087 6.286954 6.419620 42 H 11.050438 5.198708 2.576512 4.789810 6.249698 43 H 11.273961 4.796803 3.545859 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634285 2.242991 0.000000 39 H 8.333609 4.693493 2.450771 0.000000 40 H 6.514528 6.336643 4.950947 4.298020 0.000000 41 H 4.098038 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882434 10.717443 8.887546 43 H 3.194804 6.906396 8.552334 10.579199 9.395735 41 42 43 41 H 0.000000 42 H 6.536443 0.000000 43 H 7.011104 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404601201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000026 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2460. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3183 3141. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000999 0.000000067 -0.000000497 2 9 0.000000618 0.000001909 -0.000000480 3 9 0.000001448 -0.000000067 0.000000656 4 8 -0.000000449 0.000000056 -0.000000199 5 1 -0.000000370 0.000000044 -0.000000248 6 7 0.000000842 -0.000000070 0.000000486 7 7 0.000000136 -0.000000137 0.000000054 8 7 0.000000408 -0.000000338 0.000000335 9 7 -0.000000283 -0.000000268 -0.000000015 10 7 -0.000000682 -0.000000586 -0.000000048 11 6 0.000000352 0.000000049 0.000000176 12 6 0.000000931 -0.000000424 0.000000586 13 6 0.000000208 -0.000000667 0.000000409 14 6 0.000000042 -0.000000210 0.000000100 15 6 0.000000550 0.000000242 0.000000157 16 6 0.000000339 0.000000890 -0.000000177 17 6 0.000000768 0.000001446 -0.000000182 18 6 0.000001334 0.000001259 0.000000116 19 6 0.000001358 0.000000792 0.000000381 20 6 0.000001024 0.000000273 0.000000476 21 6 0.000000127 -0.000000229 0.000000063 22 6 -0.000000308 -0.000000090 -0.000000102 23 6 -0.000001139 0.000000049 -0.000000555 24 6 -0.000000747 -0.000000127 -0.000000308 25 6 -0.000000721 -0.000000253 -0.000000264 26 6 -0.000001180 -0.000000142 -0.000000523 27 6 -0.000001177 -0.000000239 -0.000000479 28 6 -0.000000695 -0.000000424 -0.000000169 29 6 -0.000000212 -0.000000515 0.000000098 30 6 -0.000000240 -0.000000432 0.000000061 31 6 -0.000000643 -0.000000515 -0.000000136 32 1 0.000000210 0.000000345 -0.000000036 33 1 0.000001236 -0.000000635 0.000000856 34 1 -0.000000088 0.000000964 -0.000000424 35 1 0.000001558 0.000001545 0.000000089 36 1 0.000000361 -0.000000560 0.000000400 37 1 -0.000001568 0.000000155 -0.000000819 38 1 -0.000001571 0.000000023 -0.000000753 39 1 -0.000001543 -0.000000151 -0.000000679 40 1 0.000000155 -0.000000674 0.000000342 41 1 0.000000119 -0.000000506 0.000000266 42 1 0.000000603 -0.000000840 0.000000622 43 1 -0.000000109 -0.000001006 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000026 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 123 DE= 8.19D-12 DEPred=-2.17D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00049 0.00224 0.00271 0.00349 0.00965 Eigenvalues --- 0.01200 0.01526 0.01559 0.01592 0.01826 Eigenvalues --- 0.01852 0.01937 0.01998 0.02049 0.02117 Eigenvalues --- 0.02137 0.02167 0.02174 0.02186 0.02218 Eigenvalues --- 0.02233 0.02236 0.02250 0.02263 0.02415 Eigenvalues --- 0.02460 0.02534 0.02586 0.02621 0.02720 Eigenvalues --- 0.02903 0.03719 0.04383 0.05313 0.05570 Eigenvalues --- 0.05724 0.05815 0.06443 0.06567 0.07261 Eigenvalues --- 0.07406 0.08040 0.09170 0.10192 0.12541 Eigenvalues --- 0.13072 0.14438 0.15831 0.15897 0.15929 Eigenvalues --- 0.15999 0.16003 0.16016 0.16030 0.16097 Eigenvalues --- 0.16853 0.17725 0.19773 0.20618 0.21302 Eigenvalues --- 0.22014 0.22557 0.22875 0.22893 0.23955 Eigenvalues --- 0.24237 0.24302 0.24447 0.24601 0.24995 Eigenvalues --- 0.25154 0.25640 0.26006 0.27397 0.28547 Eigenvalues --- 0.29461 0.29838 0.30930 0.32045 0.32418 Eigenvalues --- 0.33206 0.33820 0.34464 0.35024 0.35084 Eigenvalues --- 0.35277 0.35353 0.35397 0.35475 0.35492 Eigenvalues --- 0.35561 0.35618 0.35682 0.35812 0.35951 Eigenvalues --- 0.36003 0.36236 0.36706 0.40700 0.42272 Eigenvalues --- 0.42760 0.43429 0.44108 0.46051 0.46552 Eigenvalues --- 0.46885 0.47747 0.48307 0.49498 0.50272 Eigenvalues --- 0.51237 0.51845 0.51964 0.52817 0.53442 Eigenvalues --- 0.54439 0.56371 0.56800 0.59199 0.60798 Eigenvalues --- 0.65046 0.67011 1.35299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.53159406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66498 0.33502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000010 0.000004 NO Predicted change in Energy=-5.446142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734430 5.275619 7.319851 2 9 0 -1.123709 7.877797 3.771952 3 9 0 3.834775 9.718642 3.963126 4 8 0 3.139272 5.677171 4.877654 5 1 0 3.376042 5.429664 3.957816 6 7 0 5.317173 7.407690 0.969219 7 7 0 4.494000 6.002637 2.518425 8 7 0 4.996588 7.113322 3.109805 9 7 0 2.017305 7.547411 8.471934 10 7 0 -0.449378 9.374773 15.437099 11 6 0 4.706586 6.229368 1.236528 12 6 0 5.477588 7.936965 2.169240 13 6 0 4.934304 7.259639 4.554738 14 6 0 3.530822 6.986901 5.059492 15 6 0 2.381045 8.044357 4.920956 16 6 0 1.044951 7.520003 4.567170 17 6 0 0.091355 8.347395 4.105523 18 6 0 0.283935 9.777857 4.192995 19 6 0 1.559367 10.217599 4.182327 20 6 0 2.589805 9.395662 4.384945 21 6 0 3.040289 7.614703 6.291618 22 6 0 2.291242 6.927540 7.363598 23 6 0 1.091184 5.481708 8.896183 24 6 0 1.333751 6.743505 9.357612 25 6 0 0.942743 7.293560 10.668696 26 6 0 0.246046 6.522706 11.606162 27 6 0 -0.114121 7.052527 12.832172 28 6 0 0.220522 8.374471 13.142549 29 6 0 0.916210 9.154834 12.215202 30 6 0 1.271246 8.614239 10.991306 31 6 0 -0.150224 8.927972 14.412034 32 1 0 4.411138 5.520664 0.476182 33 1 0 5.924896 8.892566 2.399251 34 1 0 0.837905 6.466529 4.696111 35 1 0 -0.579216 10.398174 4.428321 36 1 0 3.647497 8.419839 6.691306 37 1 0 0.581963 4.666748 9.388045 38 1 0 -0.021198 5.496582 11.382684 39 1 0 -0.653629 6.447260 13.551213 40 1 0 1.175399 10.179311 12.456030 41 1 0 1.810072 9.212337 10.267576 42 1 0 5.279399 8.255998 4.810999 43 1 0 5.595631 6.521752 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951428 5.292619 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744583 5.125979 4.313443 0.981540 0.000000 6 N 7.596861 7.039976 4.062202 4.797271 4.075817 7 N 5.585470 6.053611 4.041092 2.739923 1.910491 8 N 5.634120 6.203297 2.977526 2.938952 2.485959 9 N 2.562880 5.662593 5.324170 4.204220 5.168006 10 N 9.352101 11.780124 12.252520 11.749576 12.726808 11 C 6.837409 6.567955 4.513250 4.002398 3.132935 12 C 6.900926 6.793328 3.015167 4.232008 3.728546 13 C 4.671336 6.139577 2.757837 2.414668 2.476551 14 C 3.356298 4.910816 2.959191 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958763 16 C 3.617996 2.337407 3.603054 2.806887 3.189799 17 C 4.739980 1.344683 3.989208 4.125055 4.395924 18 C 5.670213 2.401868 3.558765 5.043544 5.340714 19 C 5.856437 3.583571 2.339762 4.857475 5.125918 20 C 5.130311 4.058308 1.353586 3.791022 4.065679 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046267 4.662183 2.909037 3.875536 23 C 1.714952 6.074927 7.057900 4.514582 5.441577 24 C 2.543167 6.206877 6.648837 4.946413 5.920720 25 C 3.989188 7.223340 7.694774 6.401065 7.377735 26 C 4.705632 8.067673 9.028232 7.372822 8.335995 27 C 6.079492 9.153575 10.067866 8.703479 9.673113 28 C 6.767467 9.479543 9.956476 9.170770 10.148325 29 C 6.299385 8.779554 8.771127 8.418775 9.386804 30 C 4.984025 7.641809 7.562189 7.035100 8.002604 31 C 8.196991 10.736010 11.210935 10.596835 11.574256 32 H 7.352592 6.859497 5.487621 4.584222 3.633384 33 H 7.406390 7.252372 2.738013 4.923510 4.573562 34 H 3.017621 2.587213 4.482715 2.439741 2.839421 35 H 6.320955 2.660751 4.490154 6.026352 6.368009 36 H 3.733766 5.619684 3.027363 3.327139 4.060394 37 H 2.444654 6.690341 8.095194 5.282463 6.154373 38 H 4.431440 8.050401 9.367185 7.234404 8.165438 39 H 6.775355 9.894512 11.080574 9.497882 10.455000 40 H 7.123134 9.273407 8.911449 9.030939 9.981063 41 H 4.918592 7.251290 6.640923 6.581446 7.521566 42 H 5.267238 6.497880 2.223771 3.351856 3.512670 43 H 4.666093 6.966667 3.798408 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197523 6.630582 6.149552 0.000000 10 N 15.698473 14.237290 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602475 13 C 3.608941 2.433206 1.453658 4.892456 12.324106 14 C 4.483129 2.890243 2.442484 3.774874 11.368318 15 C 4.964113 3.795439 3.314840 3.603985 10.971351 16 C 5.586569 4.289021 4.231399 4.024103 11.127827 17 C 6.166735 5.234506 5.155163 4.838885 11.390896 18 C 6.429923 5.897552 5.521064 5.127259 11.275198 19 C 5.686893 5.398753 4.754085 5.073493 11.463651 20 C 4.801849 4.315376 3.553542 4.521866 11.462424 21 C 5.792666 4.353047 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169136 2.303219 7.766135 24 C 9.309883 7.570372 7.251774 1.377656 6.860268 25 C 10.640889 8.983587 8.579218 2.458635 5.385824 26 C 11.817109 10.045026 9.752156 3.743095 4.826384 27 C 13.052002 11.345062 10.983964 4.878480 3.505833 28 C 13.232554 11.694452 11.182900 5.072188 2.591202 29 C 12.202177 10.805759 10.184573 4.219985 3.506254 30 C 10.875087 9.433786 8.845846 2.835835 4.827425 31 C 14.591538 13.099021 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345488 14.520653 34 H 5.902486 4.280718 4.497705 4.100748 11.201955 35 H 7.461621 6.978966 6.604418 5.587448 11.057006 36 H 6.046035 4.896158 4.044030 2.566962 9.704905 37 H 10.040499 8.017501 8.055491 3.346295 7.734353 38 H 11.857098 9.960833 9.809819 4.102909 5.626899 39 H 13.959924 12.182700 11.890820 5.843226 3.488354 40 H 12.521302 11.278906 10.552426 4.848579 3.489119 41 H 10.100295 8.806531 8.111316 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123718 43 H 4.151342 2.778080 2.083249 5.079797 12.381220 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719887 4.143917 2.696115 1.568246 0.000000 16 C 5.115319 5.056896 3.898079 2.589621 1.478262 17 C 5.832455 5.738392 4.983891 3.819809 2.449376 18 C 6.394710 5.870136 5.300775 4.368356 2.816526 19 C 5.872708 4.960469 4.503156 3.885030 2.437972 20 C 4.941529 3.921279 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502967 8.397653 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655027 7.301657 6.185093 5.972347 26 C 11.292111 10.882309 8.499730 7.339218 7.180920 27 C 12.584744 12.072595 9.697701 8.585132 8.354455 28 C 12.902696 12.175453 9.859670 8.844165 8.507139 29 C 11.977336 11.100032 8.855482 7.920879 7.522295 30 C 10.613428 9.796982 7.528768 6.552888 6.197223 31 C 14.299127 13.510750 11.216151 10.236597 9.862488 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054631 4.431404 34 H 5.195349 5.483969 4.174865 2.766702 2.218417 35 H 7.450248 6.917071 6.345494 5.378437 3.813960 36 H 5.972807 4.902190 2.750792 2.174797 2.208852 37 H 9.268308 9.315181 7.001915 5.728460 5.882161 38 H 11.217548 11.003620 8.618945 7.404097 7.349547 39 H 13.432455 13.013852 10.621748 9.482098 9.286619 40 H 12.407601 11.373433 9.224113 8.393348 7.923948 41 H 9.942219 8.981107 6.797821 5.919265 5.502411 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084231 3.662963 2.647669 22 C 3.118375 4.179778 4.712358 4.634718 3.879838 23 C 4.785095 5.671177 6.420944 6.698379 6.157610 24 C 4.861552 5.630315 6.081338 6.237291 5.773995 25 C 6.106582 6.701543 6.967099 7.141653 6.827677 26 C 7.154037 7.720946 8.096449 8.395854 8.117454 27 C 8.358962 8.824586 9.067594 9.361520 9.173721 28 C 8.657188 9.037989 9.059141 9.245280 9.129730 29 C 7.821869 8.191413 8.071167 8.128358 8.010733 30 C 6.520589 6.991235 6.967484 7.001140 6.781831 31 C 10.016595 10.325677 10.263507 10.451447 10.405240 32 H 5.662575 6.310551 6.998013 6.627918 5.797524 33 H 5.513408 6.102358 5.985123 4.898256 3.913939 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397462 4.404466 3.726553 2.718500 37 H 5.621055 6.457004 7.293888 7.672468 7.171127 38 H 7.189029 7.816449 8.373414 8.753932 8.425468 39 H 9.205921 9.663673 9.977382 10.338705 10.160384 40 H 8.326046 8.617542 8.320675 8.282696 8.231468 41 H 5.995334 6.455464 6.288835 6.172816 5.936914 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621363 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010430 6.458290 8.786857 8.609057 9.785826 34 H 2.952024 3.072493 4.321415 4.695974 6.030485 35 H 4.931572 5.375935 6.850084 6.427593 7.134232 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351564 43 H 3.058294 4.074052 6.035940 6.088349 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776005 11.401621 33 H 11.073969 12.194315 12.174841 11.023095 9.775343 34 H 6.935579 8.212506 8.681228 7.985603 6.665578 35 H 8.198884 9.057283 8.981799 8.026064 7.048362 36 H 6.270948 7.330045 7.305119 6.205931 4.916743 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632102 9.740515 9.747871 8.641039 7.374946 43 H 8.488628 9.694619 9.918450 8.981532 7.667516 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071458 5.609853 6.085943 0.000000 35 H 10.100498 8.019547 6.977640 4.187812 0.000000 36 H 8.619196 6.900443 4.881777 3.961064 5.186522 37 H 6.628318 9.737200 9.759494 5.031796 7.667884 38 H 4.579089 11.772763 11.295610 6.810956 8.526438 39 H 2.673642 14.052291 13.176600 8.979860 9.941952 40 H 2.673776 13.254801 11.196082 8.609007 8.220139 41 H 4.593491 10.782643 8.885076 6.286955 6.419642 42 H 11.050441 5.198708 2.576512 4.789809 6.249699 43 H 11.273967 4.796800 3.545867 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634288 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514527 6.336644 4.950947 4.298020 0.000000 41 H 4.098036 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882440 10.717448 8.887545 43 H 3.194804 6.906398 8.552346 10.579210 9.395735 41 42 43 41 H 0.000000 42 H 6.536440 0.000000 43 H 7.011101 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406094030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000012 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2225 2132. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000949 0.000000173 -0.000000523 2 9 0.000000595 0.000001919 -0.000000471 3 9 0.000001190 -0.000000140 0.000000688 4 8 -0.000000414 -0.000000018 -0.000000208 5 1 -0.000000401 0.000000129 -0.000000186 6 7 0.000000941 -0.000000213 0.000000575 7 7 -0.000000097 -0.000000108 0.000000028 8 7 0.000000467 -0.000000425 0.000000442 9 7 -0.000000213 -0.000000192 -0.000000107 10 7 -0.000000658 -0.000000558 -0.000000013 11 6 0.000000426 0.000000162 0.000000070 12 6 0.000000909 -0.000000360 0.000000458 13 6 0.000000243 -0.000000623 0.000000456 14 6 0.000000028 -0.000000198 0.000000102 15 6 0.000000459 0.000000349 0.000000162 16 6 0.000000375 0.000000882 -0.000000223 17 6 0.000000785 0.000001240 -0.000000195 18 6 0.000001307 0.000001362 0.000000110 19 6 0.000001577 0.000000679 0.000000442 20 6 0.000001243 0.000000374 0.000000349 21 6 0.000000081 -0.000000239 0.000000201 22 6 -0.000000360 -0.000000187 -0.000000158 23 6 -0.000001196 0.000000009 -0.000000604 24 6 -0.000000740 -0.000000192 -0.000000253 25 6 -0.000000723 -0.000000221 -0.000000245 26 6 -0.000001205 -0.000000150 -0.000000446 27 6 -0.000001125 -0.000000120 -0.000000438 28 6 -0.000000691 -0.000000377 -0.000000104 29 6 -0.000000310 -0.000000597 0.000000181 30 6 -0.000000252 -0.000000359 0.000000080 31 6 -0.000000633 -0.000000649 -0.000000344 32 1 0.000000204 0.000000336 -0.000000021 33 1 0.000001259 -0.000000654 0.000000865 34 1 -0.000000092 0.000000967 -0.000000441 35 1 0.000001477 0.000001591 0.000000123 36 1 0.000000370 -0.000000557 0.000000394 37 1 -0.000001564 0.000000152 -0.000000802 38 1 -0.000001533 -0.000000006 -0.000000762 39 1 -0.000001494 -0.000000157 -0.000000682 40 1 0.000000130 -0.000000681 0.000000318 41 1 0.000000099 -0.000000501 0.000000233 42 1 0.000000610 -0.000000834 0.000000626 43 1 -0.000000122 -0.000001008 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000653 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 0.000000046 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 124 DE= 2.96D-11 DEPred=-5.45D-12 R=-5.43D+00 Trust test=-5.43D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00074 0.00221 0.00237 0.00379 0.00965 Eigenvalues --- 0.01205 0.01524 0.01556 0.01592 0.01826 Eigenvalues --- 0.01853 0.01938 0.01996 0.02050 0.02117 Eigenvalues --- 0.02137 0.02161 0.02172 0.02187 0.02218 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02459 0.02532 0.02586 0.02618 0.02728 Eigenvalues --- 0.02869 0.03716 0.04533 0.05307 0.05570 Eigenvalues --- 0.05723 0.05807 0.06440 0.06580 0.07251 Eigenvalues --- 0.07411 0.08045 0.09165 0.10191 0.12557 Eigenvalues --- 0.13067 0.14400 0.15831 0.15899 0.15930 Eigenvalues --- 0.15998 0.16003 0.16014 0.16027 0.16096 Eigenvalues --- 0.16858 0.17725 0.19739 0.20500 0.21284 Eigenvalues --- 0.22015 0.22576 0.22883 0.22894 0.23955 Eigenvalues --- 0.24199 0.24305 0.24458 0.24592 0.24995 Eigenvalues --- 0.25155 0.25636 0.26001 0.27398 0.28560 Eigenvalues --- 0.29464 0.29845 0.30913 0.32047 0.32418 Eigenvalues --- 0.33197 0.33797 0.34465 0.35024 0.35084 Eigenvalues --- 0.35267 0.35357 0.35397 0.35475 0.35494 Eigenvalues --- 0.35549 0.35620 0.35680 0.35810 0.35956 Eigenvalues --- 0.36004 0.36236 0.36683 0.40700 0.42284 Eigenvalues --- 0.42760 0.43420 0.44090 0.46051 0.46532 Eigenvalues --- 0.46885 0.47773 0.48293 0.49494 0.50290 Eigenvalues --- 0.51069 0.51747 0.51988 0.52810 0.53472 Eigenvalues --- 0.54467 0.56371 0.56804 0.59204 0.60790 Eigenvalues --- 0.65047 0.66969 1.35093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.88484053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45024 0.54976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.304029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734426 5.275621 7.319849 2 9 0 -1.123712 7.877799 3.771953 3 9 0 3.834771 9.718639 3.963114 4 8 0 3.139270 5.677171 4.877654 5 1 0 3.376037 5.429666 3.957815 6 7 0 5.317189 7.407684 0.969221 7 7 0 4.493992 6.002642 2.518424 8 7 0 4.996589 7.113321 3.109806 9 7 0 2.017302 7.547413 8.471933 10 7 0 -0.449373 9.374771 15.437101 11 6 0 4.706588 6.229369 1.236528 12 6 0 5.477603 7.936959 2.169244 13 6 0 4.934303 7.259639 4.554739 14 6 0 3.530820 6.986901 5.059491 15 6 0 2.381043 8.044357 4.920954 16 6 0 1.044949 7.520004 4.567168 17 6 0 0.091352 8.347397 4.105523 18 6 0 0.283933 9.777859 4.192998 19 6 0 1.559366 10.217598 4.182328 20 6 0 2.589804 9.395661 4.384941 21 6 0 3.040286 7.614705 6.291616 22 6 0 2.291239 6.927542 7.363597 23 6 0 1.091181 5.481710 8.896182 24 6 0 1.333749 6.743506 9.357611 25 6 0 0.942742 7.293561 10.668696 26 6 0 0.246053 6.522703 11.606165 27 6 0 -0.114114 7.052524 12.832176 28 6 0 0.220524 8.374470 13.142550 29 6 0 0.916204 9.154836 12.215200 30 6 0 1.271239 8.614242 10.991304 31 6 0 -0.150221 8.927970 14.412036 32 1 0 4.411136 5.520668 0.476181 33 1 0 5.924920 8.892555 2.399256 34 1 0 0.837903 6.466529 4.696106 35 1 0 -0.579217 10.398175 4.428329 36 1 0 3.647494 8.419840 6.691305 37 1 0 0.581959 4.666749 9.388044 38 1 0 -0.021186 5.496577 11.382689 39 1 0 -0.653616 6.447255 13.551219 40 1 0 1.175389 10.179315 12.456026 41 1 0 1.810060 9.212342 10.267571 42 1 0 5.279397 8.255998 4.811000 43 1 0 5.595629 6.521753 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951430 5.292617 0.000000 4 O 2.845900 4.923246 4.201614 0.000000 5 H 3.744582 5.125978 4.313439 0.981540 0.000000 6 N 7.596865 7.039994 4.062200 4.797275 4.075821 7 N 5.585468 6.053607 4.041081 2.739921 1.910490 8 N 5.634120 6.203302 2.977522 2.938953 2.485961 9 N 2.562880 5.662591 5.324177 4.204219 5.168005 10 N 9.352100 11.780124 12.252530 11.749576 12.726807 11 C 6.837410 6.567960 4.513240 4.002400 3.132937 12 C 6.900929 6.793345 3.015170 4.232012 3.728550 13 C 4.671335 6.139578 2.757838 2.414668 2.476553 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720041 3.692053 2.415368 2.486031 2.958760 16 C 3.617995 2.337407 3.603052 2.806887 3.189796 17 C 4.739977 1.344683 3.989207 4.125057 4.395922 18 C 5.670209 2.401868 3.558764 5.043544 5.340712 19 C 5.856434 3.583570 2.339762 4.857474 5.125914 20 C 5.130311 4.058307 1.353586 3.791022 4.065676 21 C 2.869468 4.874095 3.237231 2.400651 3.214615 22 C 1.743788 5.046264 4.662188 2.909037 3.875535 23 C 1.714952 6.074925 7.057904 4.514581 5.441575 24 C 2.543167 6.206876 6.648843 4.946412 5.920719 25 C 3.989188 7.223340 7.694781 6.401064 7.377734 26 C 4.705632 8.067677 9.028240 7.372821 8.335993 27 C 6.079492 9.153579 10.067875 8.703478 9.673112 28 C 6.767467 9.479543 9.956486 9.170769 10.148324 29 C 6.299385 8.779550 8.771136 8.418774 9.386804 30 C 4.984025 7.641804 7.562198 7.035100 8.002603 31 C 8.196991 10.736010 11.210945 10.596834 11.574255 32 H 7.352593 6.859499 5.487609 4.584223 3.633385 33 H 7.406395 7.252396 2.738027 4.923515 4.573567 34 H 3.017622 2.587214 4.482713 2.439741 2.839417 35 H 6.320949 2.660752 4.490154 6.026352 6.368007 36 H 3.733766 5.619682 3.027370 3.327139 4.060394 37 H 2.444654 6.690339 8.095198 5.282462 6.154372 38 H 4.431440 8.050409 9.367192 7.234402 8.165436 39 H 6.775355 9.894518 11.080583 9.497881 10.454998 40 H 7.123134 9.273401 8.911458 9.030939 9.981062 41 H 4.918593 7.251281 6.640931 6.581447 7.521565 42 H 5.267238 6.497881 2.223774 3.351856 3.512671 43 H 4.666092 6.966668 3.798410 2.601150 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197528 6.630579 6.149552 0.000000 10 N 15.698478 14.237287 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200647 14.602479 13 C 3.608941 2.433207 1.453658 4.892455 12.324104 14 C 4.483132 2.890240 2.442485 3.774874 11.368318 15 C 4.964120 3.795432 3.314840 3.603986 10.971354 16 C 5.586579 4.289014 4.231401 4.024104 11.127830 17 C 6.166751 5.234501 5.155167 4.838883 11.390897 18 C 6.429939 5.897547 5.521068 5.127255 11.275197 19 C 5.686906 5.398747 4.754087 5.073491 11.463652 20 C 4.801856 4.315368 3.553542 4.521868 11.462429 21 C 5.792670 4.353044 3.768611 2.409316 9.945624 22 C 7.090483 5.402153 5.044618 1.299112 8.870251 23 C 9.187231 7.247502 7.169136 2.303219 7.766135 24 C 9.309887 7.570370 7.251774 1.377656 6.860268 25 C 10.640894 8.983584 8.579218 2.458635 5.385824 26 C 11.817114 10.045023 9.752156 3.743095 4.826384 27 C 13.052006 11.345059 10.983964 4.878480 3.505833 28 C 13.232558 11.694450 11.182900 5.072188 2.591202 29 C 12.202182 10.805756 10.184573 4.219985 3.506254 30 C 10.875092 9.433784 8.845846 2.835835 4.827424 31 C 14.591542 13.099018 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345495 14.520660 34 H 5.902495 4.280711 4.497706 4.100751 11.201960 35 H 7.461639 6.978961 6.604422 5.587441 11.057002 36 H 6.046038 4.896156 4.044031 2.566962 9.704904 37 H 10.040502 8.017499 8.055491 3.346295 7.734353 38 H 11.857102 9.960830 9.809817 4.102908 5.626899 39 H 13.959928 12.182697 11.890819 5.843226 3.488354 40 H 12.521307 11.278903 10.552427 4.848579 3.489119 41 H 10.100299 8.806529 8.111317 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954371 12.123716 43 H 4.151340 2.778085 2.083250 5.079795 12.381216 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611939 1.516220 0.000000 15 C 4.719887 4.143926 2.696114 1.568245 0.000000 16 C 5.115320 5.056908 3.898079 2.589621 1.478262 17 C 5.832459 5.738409 4.983892 3.819809 2.449376 18 C 6.394714 5.870153 5.300776 4.368355 2.816526 19 C 5.872709 4.960484 4.503156 3.885029 2.437971 20 C 4.941526 3.921289 3.176177 2.672574 1.468644 21 C 5.499966 4.799825 2.594246 1.467274 1.580480 22 C 6.622864 6.176823 3.871144 2.617057 2.687349 23 C 8.502967 8.397657 6.064548 4.789326 4.902381 24 C 8.808653 8.382629 6.024779 4.833239 4.740566 25 C 10.211015 9.655031 7.301656 6.185093 5.972349 26 C 11.292111 10.882312 8.499727 7.339218 7.180923 27 C 12.584744 12.072599 9.697699 8.585131 8.354458 28 C 12.902697 12.175457 9.859668 8.844165 8.507142 29 C 11.977337 11.100037 8.855481 7.920880 7.522297 30 C 10.613429 9.796987 7.528768 6.552888 6.197224 31 C 14.299127 13.510754 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499662 33 H 3.151004 1.079890 2.879904 4.054637 4.431418 34 H 5.195349 5.483978 4.174866 2.766702 2.218418 35 H 7.450253 6.917089 6.345494 5.378435 3.813959 36 H 5.972807 4.902194 2.750792 2.174797 2.208852 37 H 9.268309 9.315185 7.001914 5.728460 5.882162 38 H 11.217549 11.003623 8.618941 7.404097 7.349551 39 H 13.432456 13.013855 10.621744 9.482097 9.286623 40 H 12.407601 11.373438 9.224114 8.393348 7.923949 41 H 9.942220 8.981113 6.797822 5.919265 5.502411 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892998 3.180739 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743267 4.084228 3.662960 2.647669 22 C 3.118375 4.179776 4.712354 4.634715 3.879838 23 C 4.785096 5.671175 6.420941 6.698377 6.157612 24 C 4.861553 5.630314 6.081335 6.237289 5.773998 25 C 6.106584 6.701543 6.967097 7.141652 6.827681 26 C 7.154042 7.720949 8.096451 8.395856 8.117459 27 C 8.358966 8.824589 9.067596 9.361522 9.173726 28 C 8.657192 9.037990 9.059139 9.245280 9.129734 29 C 7.821870 8.191410 8.071162 8.128356 8.010736 30 C 6.520589 6.991231 6.967478 7.001137 6.781833 31 C 10.016598 10.325678 10.263506 10.451448 10.405245 32 H 5.662573 6.310551 6.998014 6.627916 5.797518 33 H 5.513426 6.102382 5.985149 4.898281 3.913958 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324095 36 H 3.477773 4.397460 4.404463 3.726550 2.718501 37 H 5.621055 6.457002 7.293885 7.672465 7.171129 38 H 7.189035 7.816455 8.373418 8.753935 8.425473 39 H 9.205927 9.663679 9.977386 10.338709 10.160390 40 H 8.326046 8.617538 8.320667 8.282692 8.231470 41 H 5.995332 6.455456 6.288825 6.172810 5.936914 42 H 4.304846 5.236589 5.258579 4.252263 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050968 9.478683 10.911474 33 H 5.010438 6.458297 8.786862 8.609063 9.785833 34 H 2.952025 3.072494 4.321418 4.695977 6.030489 35 H 4.931567 5.375929 6.850078 6.427587 7.134226 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148450 6.475071 6.207048 7.351562 43 H 3.058294 4.074051 6.035938 6.088346 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776005 11.401620 33 H 11.073974 12.194321 12.174848 11.023103 9.775351 34 H 6.935586 8.212512 8.681233 7.985606 6.665580 35 H 8.198883 9.057282 8.981794 8.026054 7.048351 36 H 6.270947 7.330044 7.305118 6.205931 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632099 9.740512 9.747870 8.641039 7.374946 43 H 8.488622 9.694613 9.918446 8.981530 7.667515 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461630 4.166459 0.000000 34 H 10.071463 5.609850 6.085957 0.000000 35 H 10.100493 8.019549 6.977667 4.187812 0.000000 36 H 8.619195 6.900443 4.881784 3.961066 5.186517 37 H 6.628317 9.737200 9.759499 5.031798 7.667878 38 H 4.579088 11.772764 11.295615 6.810964 8.526441 39 H 2.673642 14.052291 13.176605 8.979868 9.941954 40 H 2.673776 13.254800 11.196090 8.609008 8.220126 41 H 4.593491 10.782642 8.885085 6.286954 6.419626 42 H 11.050439 5.198708 2.576512 4.789809 6.249698 43 H 11.273963 4.796803 3.545860 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634287 2.242991 0.000000 39 H 8.333610 4.693493 2.450771 0.000000 40 H 6.514527 6.336644 4.950947 4.298020 0.000000 41 H 4.098037 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882437 10.717445 8.887545 43 H 3.194803 6.906396 8.552339 10.579203 9.395735 41 42 43 41 H 0.000000 42 H 6.536441 0.000000 43 H 7.011102 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404966991 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000005 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3105 2922. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000076 -0.000000518 2 9 0.000000632 0.000001908 -0.000000474 3 9 0.000001314 -0.000000096 0.000000719 4 8 -0.000000455 0.000000004 -0.000000207 5 1 -0.000000378 0.000000073 -0.000000225 6 7 0.000000787 -0.000000040 0.000000439 7 7 0.000000242 -0.000000136 0.000000080 8 7 0.000000410 -0.000000386 0.000000344 9 7 -0.000000287 -0.000000248 -0.000000011 10 7 -0.000000657 -0.000000620 -0.000000129 11 6 0.000000354 0.000000042 0.000000182 12 6 0.000000864 -0.000000419 0.000000640 13 6 0.000000272 -0.000000661 0.000000359 14 6 0.000000089 -0.000000214 0.000000092 15 6 0.000000496 0.000000335 0.000000085 16 6 0.000000351 0.000000879 -0.000000167 17 6 0.000000713 0.000001425 -0.000000188 18 6 0.000001307 0.000001185 0.000000118 19 6 0.000001545 0.000000802 0.000000397 20 6 0.000001102 0.000000318 0.000000403 21 6 0.000000111 -0.000000245 0.000000150 22 6 -0.000000333 -0.000000140 -0.000000077 23 6 -0.000001153 0.000000058 -0.000000574 24 6 -0.000000725 -0.000000122 -0.000000307 25 6 -0.000000718 -0.000000237 -0.000000252 26 6 -0.000001187 -0.000000128 -0.000000545 27 6 -0.000001199 -0.000000270 -0.000000496 28 6 -0.000000688 -0.000000442 -0.000000187 29 6 -0.000000182 -0.000000501 0.000000067 30 6 -0.000000225 -0.000000454 0.000000048 31 6 -0.000000697 -0.000000452 0.000000015 32 1 0.000000220 0.000000334 -0.000000045 33 1 0.000001214 -0.000000613 0.000000849 34 1 -0.000000095 0.000000943 -0.000000416 35 1 0.000001510 0.000001582 0.000000077 36 1 0.000000368 -0.000000540 0.000000395 37 1 -0.000001564 0.000000154 -0.000000819 38 1 -0.000001571 0.000000020 -0.000000757 39 1 -0.000001549 -0.000000147 -0.000000673 40 1 0.000000158 -0.000000669 0.000000352 41 1 0.000000123 -0.000000512 0.000000271 42 1 0.000000598 -0.000000844 0.000000630 43 1 -0.000000124 -0.000001003 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000051 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 125 DE= -3.73D-11 DEPred=-8.30D-12 R= 4.49D+00 Trust test= 4.49D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.72144661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43642 0.56358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 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0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.081412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734424 5.275622 7.319849 2 9 0 -1.123710 7.877796 3.771946 3 9 0 3.834772 9.718641 3.963121 4 8 0 3.139271 5.677172 4.877655 5 1 0 3.376041 5.429665 3.957817 6 7 0 5.317180 7.407687 0.969222 7 7 0 4.494000 6.002638 2.518427 8 7 0 4.996589 7.113321 3.109807 9 7 0 2.017302 7.547413 8.471934 10 7 0 -0.449370 9.374770 15.437103 11 6 0 4.706590 6.229367 1.236530 12 6 0 5.477594 7.936963 2.169243 13 6 0 4.934303 7.259640 4.554740 14 6 0 3.530821 6.986902 5.059492 15 6 0 2.381043 8.044357 4.920954 16 6 0 1.044949 7.520003 4.567166 17 6 0 0.091354 8.347395 4.105519 18 6 0 0.283933 9.777857 4.192991 19 6 0 1.559366 10.217598 4.182324 20 6 0 2.589803 9.395662 4.384941 21 6 0 3.040285 7.614705 6.291617 22 6 0 2.291238 6.927542 7.363597 23 6 0 1.091178 5.481711 8.896181 24 6 0 1.333748 6.743507 9.357611 25 6 0 0.942742 7.293561 10.668697 26 6 0 0.246048 6.522705 11.606163 27 6 0 -0.114117 7.052526 12.832175 28 6 0 0.220525 8.374469 13.142551 29 6 0 0.916210 9.154834 12.215204 30 6 0 1.271245 8.614240 10.991307 31 6 0 -0.150218 8.927969 14.412038 32 1 0 4.411142 5.520663 0.476184 33 1 0 5.924904 8.892563 2.399254 34 1 0 0.837904 6.466529 4.696106 35 1 0 -0.579218 10.398173 4.428318 36 1 0 3.647493 8.419841 6.691305 37 1 0 0.581957 4.666750 9.388043 38 1 0 -0.021195 5.496581 11.382685 39 1 0 -0.653623 6.447258 13.551216 40 1 0 1.175400 10.179311 12.456032 41 1 0 1.810069 9.212339 10.267576 42 1 0 5.279397 8.255999 4.811001 43 1 0 5.595630 6.521754 5.015358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596862 7.039981 4.062201 4.797272 4.075818 7 N 5.585469 6.053609 4.041089 2.739922 1.910491 8 N 5.634120 6.203298 2.977524 2.938953 2.485960 9 N 2.562880 5.662596 5.324174 4.204219 5.168005 10 N 9.352100 11.780134 12.252526 11.749576 12.726807 11 C 6.837409 6.567956 4.513246 4.002399 3.132936 12 C 6.900927 6.793332 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757837 2.414668 2.476552 14 C 3.356297 4.910817 2.959191 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806887 3.189798 17 C 4.739977 1.344683 3.989208 4.125056 4.395923 18 C 5.670210 2.401868 3.558765 5.043544 5.340713 19 C 5.856435 3.583570 2.339762 4.857474 5.125916 20 C 5.130310 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074927 7.057901 4.514581 5.441576 24 C 2.543167 6.206880 6.648840 4.946412 5.920719 25 C 3.989188 7.223346 7.694778 6.401064 7.377734 26 C 4.705632 8.067680 9.028236 7.372821 8.335994 27 C 6.079492 9.153583 10.067871 8.703478 9.673113 28 C 6.767467 9.479551 9.956482 9.170769 10.148325 29 C 6.299385 8.779561 8.771132 8.418774 9.386804 30 C 4.984025 7.641814 7.562194 7.035100 8.002603 31 C 8.196991 10.736019 11.210941 10.596834 11.574255 32 H 7.352592 6.859497 5.487617 4.584222 3.633384 33 H 7.406392 7.252379 2.738017 4.923511 4.573563 34 H 3.017620 2.587214 4.482714 2.439741 2.839419 35 H 6.320951 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282462 6.154372 38 H 4.431440 8.050408 9.367188 7.234403 8.165437 39 H 6.775355 9.894521 11.080579 9.497881 10.454999 40 H 7.123134 9.273414 8.911454 9.030938 9.981063 41 H 4.918593 7.251294 6.640928 6.581446 7.521565 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433207 1.453658 4.892455 12.324104 14 C 4.483130 2.890242 2.442484 3.774874 11.368318 15 C 4.964116 3.795437 3.314840 3.603986 10.971355 16 C 5.586571 4.289018 4.231400 4.024106 11.127833 17 C 6.166739 5.234504 5.155164 4.838887 11.390904 18 C 6.429928 5.897550 5.521065 5.127261 11.275206 19 C 5.686897 5.398751 4.754086 5.073495 11.463657 20 C 4.801851 4.315373 3.553542 4.521868 11.462430 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045024 9.752156 3.743095 4.826384 27 C 13.052003 11.345061 10.983963 4.878480 3.505833 28 C 13.232555 11.694451 11.182899 5.072189 2.591202 29 C 12.202179 10.805758 10.184572 4.219985 3.506254 30 C 10.875089 9.433785 8.845846 2.835835 4.827424 31 C 14.591539 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902488 4.280715 4.497705 4.100752 11.201962 35 H 7.461627 6.978965 6.604419 5.587449 11.057015 36 H 6.046036 4.896157 4.044031 2.566961 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960831 9.809818 4.102909 5.626899 39 H 13.959925 12.182699 11.890819 5.843226 3.488354 40 H 12.521304 11.278905 10.552426 4.848579 3.489119 41 H 10.100297 8.806530 8.111316 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123715 43 H 4.151341 2.778082 2.083249 5.079795 12.381215 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115319 5.056899 3.898079 2.589621 1.478262 17 C 5.832456 5.738397 4.983891 3.819809 2.449376 18 C 6.394711 5.870141 5.300775 4.368356 2.816526 19 C 5.872708 4.960474 4.503156 3.885030 2.437971 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382627 6.024779 4.833239 4.740566 25 C 10.211015 9.655028 7.301656 6.185093 5.972349 26 C 11.292111 10.882309 8.499728 7.339218 7.180923 27 C 12.584744 12.072596 9.697699 8.585131 8.354458 28 C 12.902696 12.175454 9.859668 8.844165 8.507142 29 C 11.977337 11.100034 8.855480 7.920879 7.522298 30 C 10.613429 9.796983 7.528766 6.552888 6.197225 31 C 14.299127 13.510751 11.216149 10.236597 9.862491 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195348 5.483971 4.174865 2.766702 2.218418 35 H 7.450250 6.917076 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003620 8.618943 7.404097 7.349550 39 H 13.432455 13.013852 10.621745 9.482097 9.286622 40 H 12.407601 11.373435 9.224112 8.393348 7.923951 41 H 9.942220 8.981109 6.797821 5.919265 5.502414 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712357 4.634717 3.879838 23 C 4.785096 5.671176 6.420943 6.698379 6.157611 24 C 4.861554 5.630318 6.081340 6.237292 5.773997 25 C 6.106586 6.701547 6.967103 7.141656 6.827681 26 C 7.154042 7.720952 8.096455 8.395858 8.117458 27 C 8.358967 8.824593 9.067600 9.361525 9.173725 28 C 8.657194 9.037997 9.059147 9.245285 9.129734 29 C 7.821874 8.191419 8.071173 8.128362 8.010738 30 C 6.520594 6.991240 6.967488 7.001144 6.781835 31 C 10.016601 10.325685 10.263514 10.451453 10.405245 32 H 5.662574 6.310550 6.998014 6.627917 5.797522 33 H 5.513413 6.102365 5.985131 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621055 6.457004 7.293887 7.672467 7.171128 38 H 7.189033 7.816455 8.373418 8.753935 8.425471 39 H 9.205927 9.663680 9.977389 10.338710 10.160389 40 H 8.326051 8.617549 8.320680 8.282701 8.231473 41 H 5.995338 6.455468 6.288838 6.172819 5.936917 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010433 6.458292 8.786858 8.609059 9.785828 34 H 2.952024 3.072494 4.321417 4.695978 6.030490 35 H 4.931570 5.375934 6.850083 6.427594 7.134235 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207048 7.351562 43 H 3.058294 4.074051 6.035939 6.088347 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643399 12.776006 11.401621 33 H 11.073970 12.194317 12.174843 11.023097 9.775346 34 H 6.935585 8.212512 8.681234 7.985609 6.665583 35 H 8.198889 9.057289 8.981806 8.026070 7.048366 36 H 6.270947 7.330044 7.305118 6.205931 4.916743 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632100 9.740513 9.747869 8.641037 7.374945 43 H 8.488624 9.694615 9.918446 8.981528 7.667513 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071465 5.609851 6.085946 0.000000 35 H 10.100506 8.019548 6.977648 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961065 5.186520 37 H 6.628317 9.737199 9.759495 5.031797 7.667882 38 H 4.579088 11.772763 11.295611 6.810961 8.526443 39 H 2.673641 14.052291 13.176601 8.979866 9.941959 40 H 2.673776 13.254802 11.196084 8.609013 8.220145 41 H 4.593491 10.782643 8.885079 6.286959 6.419644 42 H 11.050438 5.198708 2.576512 4.789809 6.249699 43 H 11.273963 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634287 2.242991 0.000000 39 H 8.333611 4.693493 2.450771 0.000000 40 H 6.514526 6.336644 4.950947 4.298020 0.000000 41 H 4.098035 4.790012 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882438 10.717446 8.887543 43 H 3.194804 6.906397 8.552342 10.579205 9.395732 41 42 43 41 H 0.000000 42 H 6.536439 0.000000 43 H 7.011099 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405111108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2283 1565. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2839 2681. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000986 0.000000043 -0.000000518 2 9 0.000000627 0.000001923 -0.000000464 3 9 0.000001303 -0.000000117 0.000000657 4 8 -0.000000431 -0.000000022 -0.000000215 5 1 -0.000000395 0.000000086 -0.000000223 6 7 0.000000963 -0.000000136 0.000000395 7 7 0.000000000 0.000000058 0.000000092 8 7 0.000000399 -0.000000437 0.000000332 9 7 -0.000000321 -0.000000265 0.000000021 10 7 -0.000000632 -0.000000647 -0.000000206 11 6 0.000000317 0.000000029 0.000000166 12 6 0.000000938 -0.000000453 0.000000737 13 6 0.000000273 -0.000000654 0.000000328 14 6 0.000000080 -0.000000175 0.000000073 15 6 0.000000521 0.000000262 0.000000115 16 6 0.000000328 0.000000905 -0.000000210 17 6 0.000000746 0.000001358 -0.000000182 18 6 0.000001305 0.000001292 0.000000141 19 6 0.000001439 0.000000757 0.000000419 20 6 0.000001191 0.000000355 0.000000392 21 6 0.000000107 -0.000000219 0.000000151 22 6 -0.000000354 -0.000000126 -0.000000066 23 6 -0.000001145 0.000000078 -0.000000549 24 6 -0.000000710 -0.000000099 -0.000000317 25 6 -0.000000723 -0.000000242 -0.000000254 26 6 -0.000001130 -0.000000129 -0.000000565 27 6 -0.000001188 -0.000000394 -0.000000515 28 6 -0.000000666 -0.000000463 -0.000000260 29 6 -0.000000161 -0.000000433 -0.000000030 30 6 -0.000000265 -0.000000483 0.000000008 31 6 -0.000000772 -0.000000358 0.000000258 32 1 0.000000196 0.000000345 -0.000000052 33 1 0.000001276 -0.000000635 0.000000848 34 1 -0.000000092 0.000000944 -0.000000430 35 1 0.000001530 0.000001563 0.000000111 36 1 0.000000376 -0.000000542 0.000000402 37 1 -0.000001558 0.000000154 -0.000000821 38 1 -0.000001541 0.000000020 -0.000000736 39 1 -0.000001526 -0.000000156 -0.000000639 40 1 0.000000124 -0.000000644 0.000000355 41 1 0.000000089 -0.000000503 0.000000267 42 1 0.000000601 -0.000000843 0.000000632 43 1 -0.000000130 -0.000000996 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000050 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 126 DE= -7.73D-12 DEPred=-9.08D-12 R= 8.51D-01 Trust test= 8.51D-01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.13126181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61898 0.38102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 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-0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-1.070517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734447 5.275613 7.319856 2 9 0 -1.123713 7.877806 3.771977 3 9 0 3.834776 9.718637 3.963116 4 8 0 3.139272 5.677169 4.877651 5 1 0 3.376035 5.429665 3.957812 6 7 0 5.317175 7.407688 0.969213 7 7 0 4.493984 6.002643 2.518416 8 7 0 4.996585 7.113320 3.109798 9 7 0 2.017309 7.547410 8.471934 10 7 0 -0.449402 9.374780 15.437086 11 6 0 4.706574 6.229373 1.236520 12 6 0 5.477596 7.936959 2.169236 13 6 0 4.934306 7.259635 4.554733 14 6 0 3.530825 6.986898 5.059490 15 6 0 2.381049 8.044356 4.920960 16 6 0 1.044952 7.520006 4.567180 17 6 0 0.091355 8.347401 4.105542 18 6 0 0.283939 9.777862 4.193016 19 6 0 1.559372 10.217600 4.182340 20 6 0 2.589809 9.395661 4.384947 21 6 0 3.040297 7.614700 6.291618 22 6 0 2.291251 6.927537 7.363600 23 6 0 1.091198 5.481703 8.896187 24 6 0 1.333758 6.743503 9.357613 25 6 0 0.942745 7.293560 10.668695 26 6 0 0.246052 6.522703 11.606162 27 6 0 -0.114121 7.052527 12.832170 28 6 0 0.220511 8.374474 13.142542 29 6 0 0.916194 9.154839 12.215193 30 6 0 1.271237 8.614242 10.991300 31 6 0 -0.150242 8.927977 14.412024 32 1 0 4.411117 5.520674 0.476173 33 1 0 5.924916 8.892554 2.399248 34 1 0 0.837905 6.466532 4.696119 35 1 0 -0.579209 10.398181 4.428352 36 1 0 3.647508 8.419834 6.691306 37 1 0 0.581980 4.666742 9.388050 38 1 0 -0.021183 5.496576 11.382688 39 1 0 -0.653626 6.447258 13.551212 40 1 0 1.175375 10.179319 12.456017 41 1 0 1.810059 9.212342 10.267568 42 1 0 5.279403 8.255993 4.810994 43 1 0 5.595633 6.521747 5.015346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246707 0.000000 3 F 5.951432 5.292617 0.000000 4 O 2.845899 4.923246 4.201614 0.000000 5 H 3.744581 5.125979 4.313439 0.981540 0.000000 6 N 7.596864 7.039995 4.062198 4.797275 4.075821 7 N 5.585467 6.053608 4.041080 2.739921 1.910490 8 N 5.634119 6.203303 2.977521 2.938953 2.485961 9 N 2.562880 5.662577 5.324176 4.204220 5.168006 10 N 9.352101 11.780084 12.252526 11.749577 12.726808 11 C 6.837410 6.567961 4.513239 4.002399 3.132936 12 C 6.900928 6.793346 3.015169 4.232012 3.728550 13 C 4.671332 6.139579 2.757838 2.414668 2.476552 14 C 3.356296 4.910817 2.959192 1.379047 1.913800 15 C 3.720045 3.692053 2.415368 2.486031 2.958760 16 C 3.618001 2.337408 3.603053 2.806887 3.189797 17 C 4.739984 1.344683 3.989207 4.125057 4.395923 18 C 5.670216 2.401868 3.558765 5.043544 5.340712 19 C 5.856440 3.583570 2.339762 4.857474 5.125915 20 C 5.130314 4.058308 1.353586 3.791022 4.065676 21 C 2.869467 4.874094 3.237232 2.400651 3.214616 22 C 1.743788 5.046260 4.662188 2.909037 3.875535 23 C 1.714952 6.074921 7.057904 4.514581 5.441575 24 C 2.543168 6.206861 6.648842 4.946413 5.920719 25 C 3.989188 7.223316 7.694779 6.401065 7.377734 26 C 4.705631 8.067652 9.028238 7.372822 8.335994 27 C 6.079492 9.153548 10.067872 8.703478 9.673113 28 C 6.767467 9.479509 9.956482 9.170770 10.148325 29 C 6.299385 8.779517 8.771132 8.418776 9.386804 30 C 4.984025 7.641776 7.562194 7.035101 8.002604 31 C 8.196991 10.735972 11.210940 10.596836 11.574256 32 H 7.352593 6.859500 5.487608 4.584222 3.633385 33 H 7.406394 7.252397 2.738025 4.923514 4.573566 34 H 3.017627 2.587214 4.482713 2.439742 2.839419 35 H 6.320957 2.660752 4.490154 6.026352 6.368007 36 H 3.733765 5.619681 3.027371 3.327139 4.060394 37 H 2.444654 6.690336 8.095198 5.282462 6.154372 38 H 4.431440 8.050388 9.367190 7.234403 8.165436 39 H 6.775355 9.894487 11.080579 9.497882 10.454999 40 H 7.123134 9.273366 8.911454 9.030940 9.981063 41 H 4.918593 7.251255 6.640928 6.581448 7.521566 42 H 5.267235 6.497882 2.223774 3.351856 3.512671 43 H 4.666087 6.966668 3.798410 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197527 6.630580 6.149554 0.000000 10 N 15.698478 14.237289 13.665101 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200648 14.602482 13 C 3.608941 2.433207 1.453658 4.892458 12.324113 14 C 4.483132 2.890240 2.442485 3.774875 11.368320 15 C 4.964120 3.795432 3.314840 3.603981 10.971344 16 C 5.586580 4.289015 4.231402 4.024094 11.127809 17 C 6.166751 5.234501 5.155167 4.838871 11.390866 18 C 6.429938 5.897546 5.521067 5.127244 11.275166 19 C 5.686904 5.398745 4.754086 5.073484 11.463630 20 C 4.801854 4.315367 3.553541 4.521863 11.462417 21 C 5.792670 4.353044 3.768610 2.409317 9.945625 22 C 7.090482 5.402153 5.044618 1.299112 8.870251 23 C 9.187231 7.247502 7.169136 2.303219 7.766135 24 C 9.309887 7.570370 7.251775 1.377656 6.860268 25 C 10.640893 8.983585 8.579220 2.458635 5.385825 26 C 11.817113 10.045024 9.752158 3.743095 4.826384 27 C 13.052006 11.345060 10.983966 4.878480 3.505833 28 C 13.232558 11.694451 11.182903 5.072189 2.591202 29 C 12.202182 10.805758 10.184577 4.219985 3.506254 30 C 10.875091 9.433785 8.845849 2.835835 4.827425 31 C 14.591542 13.099020 12.550822 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195916 33 H 2.149227 3.226972 2.128932 7.345496 14.520664 34 H 5.902497 4.280712 4.497707 4.100740 11.201939 35 H 7.461638 6.978961 6.604421 5.587429 11.056963 36 H 6.046038 4.896155 4.044030 2.566965 9.704909 37 H 10.040502 8.017498 8.055491 3.346295 7.734353 38 H 11.857102 9.960830 9.809819 4.102908 5.626899 39 H 13.959928 12.182699 11.890821 5.843226 3.488354 40 H 12.521307 11.278905 10.552431 4.848579 3.489119 41 H 10.100299 8.806530 8.111320 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954374 12.123726 43 H 4.151340 2.778085 2.083250 5.079802 12.381232 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611938 1.516220 0.000000 15 C 4.719886 4.143926 2.696114 1.568245 0.000000 16 C 5.115321 5.056908 3.898079 2.589621 1.478262 17 C 5.832459 5.738409 4.983893 3.819809 2.449376 18 C 6.394712 5.870152 5.300776 4.368355 2.816526 19 C 5.872707 4.960483 4.503156 3.885029 2.437971 20 C 4.941524 3.921288 3.176176 2.672575 1.468644 21 C 5.499966 4.799824 2.594246 1.467274 1.580480 22 C 6.622863 6.176823 3.871145 2.617057 2.687348 23 C 8.502967 8.397657 6.064548 4.789325 4.902381 24 C 8.808652 8.382630 6.024781 4.833239 4.740562 25 C 10.211014 9.655032 7.301660 6.185094 5.972342 26 C 11.292110 10.882313 8.499732 7.339218 7.180917 27 C 12.584743 12.072600 9.697705 8.585132 8.354451 28 C 12.902696 12.175459 9.859675 8.844166 8.507133 29 C 11.977336 11.100039 8.855489 7.920881 7.522288 30 C 10.613428 9.796988 7.528774 6.552889 6.197216 31 C 14.299127 13.510757 11.216158 10.236599 9.862481 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054637 4.431417 34 H 5.195351 5.483979 4.174866 2.766702 2.218418 35 H 7.450252 6.917088 6.345494 5.378435 3.813959 36 H 5.972807 4.902194 2.750792 2.174797 2.208852 37 H 9.268308 9.315184 7.001914 5.728460 5.882162 38 H 11.217548 11.003623 8.618945 7.404097 7.349546 39 H 13.432455 13.013857 10.621750 9.482098 9.286615 40 H 12.407601 11.373441 9.224122 8.393350 7.923939 41 H 9.942219 8.981114 6.797829 5.919267 5.502403 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180739 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743266 4.084228 3.662961 2.647670 22 C 3.118372 4.179773 4.712352 4.634714 3.879838 23 C 4.785093 5.671172 6.420940 6.698377 6.157612 24 C 4.861544 5.630302 6.081325 6.237283 5.773994 25 C 6.106570 6.701524 6.967080 7.141641 6.827674 26 C 7.154028 7.720930 8.096433 8.395844 8.117452 27 C 8.358950 8.824566 9.067573 9.361507 9.173717 28 C 8.657173 9.037963 9.059113 9.245262 9.129724 29 C 7.821851 8.191383 8.071135 8.128337 8.010726 30 C 6.520573 6.991208 6.967455 7.001122 6.781824 31 C 10.016578 10.325649 10.263476 10.451428 10.405233 32 H 5.662573 6.310551 6.998012 6.627913 5.797517 33 H 5.513426 6.102382 5.985148 4.898279 3.913956 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181642 1.088670 2.160245 3.324095 36 H 3.477772 4.397460 4.404463 3.726551 2.718502 37 H 5.621054 6.457001 7.293885 7.672467 7.171129 38 H 7.189023 7.816439 8.373404 8.753926 8.425468 39 H 9.205910 9.663655 9.977363 10.338694 10.160382 40 H 8.326026 8.617509 8.320638 8.282672 8.231459 41 H 5.995316 6.455435 6.288803 6.172794 5.936905 42 H 4.304846 5.236589 5.258578 4.252263 2.951994 43 H 4.680393 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228293 32 H 6.331153 7.342325 9.050968 9.478682 10.911472 33 H 5.010437 6.458297 8.786862 8.609064 9.785835 34 H 2.952023 3.072490 4.321413 4.695967 6.030475 35 H 4.931567 5.375927 6.850078 6.427576 7.134206 36 H 1.084756 2.125644 4.475358 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475071 6.207051 7.351567 43 H 3.058294 4.074052 6.035938 6.088352 7.362433 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643396 12.776002 11.401619 33 H 11.073976 12.194323 12.174851 11.023106 9.775354 34 H 6.935570 8.212494 8.681213 7.985587 6.665563 35 H 8.198862 9.057255 8.981762 8.026022 7.048324 36 H 6.270950 7.330047 7.305122 6.205936 4.916748 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632104 9.740518 9.747878 8.641047 7.374952 43 H 8.488632 9.694625 9.918460 8.981544 7.667527 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461634 4.166459 0.000000 34 H 10.071443 5.609852 6.085958 0.000000 35 H 10.100457 8.019548 6.977665 4.187812 0.000000 36 H 8.619200 6.900442 4.881783 3.961064 5.186517 37 H 6.628318 9.737199 9.759498 5.031795 7.667879 38 H 4.579089 11.772762 11.295616 6.810950 8.526424 39 H 2.673642 14.052289 13.176607 8.979850 9.941927 40 H 2.673777 13.254798 11.196094 8.608989 8.220090 41 H 4.593491 10.782641 8.885087 6.286939 6.419600 42 H 11.050448 5.198708 2.576512 4.789809 6.249697 43 H 11.273979 4.796803 3.545860 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514532 6.336643 4.950947 4.298020 0.000000 41 H 4.098041 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882440 10.717451 8.887554 43 H 3.194803 6.906396 8.552346 10.579215 9.395750 41 42 43 41 H 0.000000 42 H 6.536448 0.000000 43 H 7.011113 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202531 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4408936323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3244 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1177 245. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000989 0.000000115 -0.000000519 2 9 0.000000622 0.000001917 -0.000000474 3 9 0.000001391 -0.000000080 0.000000657 4 8 -0.000000441 0.000000000 -0.000000189 5 1 -0.000000387 0.000000089 -0.000000240 6 7 0.000000849 -0.000000134 0.000000540 7 7 0.000000076 -0.000000163 0.000000067 8 7 0.000000465 -0.000000400 0.000000418 9 7 -0.000000238 -0.000000229 -0.000000036 10 7 -0.000000682 -0.000000538 0.000000065 11 6 0.000000409 0.000000125 0.000000101 12 6 0.000000866 -0.000000362 0.000000487 13 6 0.000000226 -0.000000660 0.000000387 14 6 0.000000091 -0.000000123 0.000000141 15 6 0.000000432 0.000000217 0.000000122 16 6 0.000000368 0.000000897 -0.000000195 17 6 0.000000778 0.000001385 -0.000000190 18 6 0.000001292 0.000001262 0.000000112 19 6 0.000001451 0.000000806 0.000000395 20 6 0.000001088 0.000000258 0.000000484 21 6 0.000000112 -0.000000230 0.000000130 22 6 -0.000000345 -0.000000151 -0.000000143 23 6 -0.000001192 0.000000027 -0.000000594 24 6 -0.000000723 -0.000000152 -0.000000295 25 6 -0.000000730 -0.000000236 -0.000000253 26 6 -0.000001211 -0.000000135 -0.000000475 27 6 -0.000001156 -0.000000149 -0.000000444 28 6 -0.000000686 -0.000000396 -0.000000120 29 6 -0.000000271 -0.000000573 0.000000172 30 6 -0.000000242 -0.000000390 0.000000087 31 6 -0.000000613 -0.000000643 -0.000000399 32 1 0.000000217 0.000000333 -0.000000016 33 1 0.000001244 -0.000000637 0.000000863 34 1 -0.000000087 0.000000974 -0.000000431 35 1 0.000001532 0.000001556 0.000000086 36 1 0.000000361 -0.000000553 0.000000393 37 1 -0.000001555 0.000000158 -0.000000812 38 1 -0.000001554 0.000000013 -0.000000758 39 1 -0.000001516 -0.000000145 -0.000000687 40 1 0.000000149 -0.000000689 0.000000335 41 1 0.000000117 -0.000000507 0.000000249 42 1 0.000000608 -0.000000839 0.000000633 43 1 -0.000000124 -0.000001013 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000028 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 127 DE= 2.36D-11 DEPred=-1.07D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.24335651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 -0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 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0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.243973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734432 5.275621 7.319852 2 9 0 -1.123712 7.877779 3.771948 3 9 0 3.834762 9.718643 3.963116 4 8 0 3.139277 5.677173 4.877656 5 1 0 3.376049 5.429665 3.957820 6 7 0 5.317179 7.407690 0.969221 7 7 0 4.494005 6.002641 2.518429 8 7 0 4.996590 7.113327 3.109807 9 7 0 2.017302 7.547415 8.471933 10 7 0 -0.449366 9.374770 15.437105 11 6 0 4.706594 6.229368 1.236532 12 6 0 5.477591 7.936969 2.169241 13 6 0 4.934304 7.259648 4.554740 14 6 0 3.530822 6.986905 5.059492 15 6 0 2.381040 8.044355 4.920953 16 6 0 1.044949 7.519996 4.567167 17 6 0 0.091349 8.347383 4.105519 18 6 0 0.283923 9.777846 4.192989 19 6 0 1.559354 10.217592 4.182321 20 6 0 2.589795 9.395660 4.384939 21 6 0 3.040285 7.614708 6.291616 22 6 0 2.291240 6.927544 7.363597 23 6 0 1.091186 5.481710 8.896184 24 6 0 1.333750 6.743508 9.357612 25 6 0 0.942743 7.293562 10.668697 26 6 0 0.246020 6.522716 11.606150 27 6 0 -0.114145 7.052537 12.832162 28 6 0 0.220527 8.374470 13.142552 29 6 0 0.916240 9.154825 12.215217 30 6 0 1.271274 8.614231 10.991319 31 6 0 -0.150215 8.927969 14.412039 32 1 0 4.411148 5.520662 0.476187 33 1 0 5.924898 8.892570 2.399250 34 1 0 0.837907 6.466521 4.696108 35 1 0 -0.579230 10.398159 4.428316 36 1 0 3.647489 8.419846 6.691303 37 1 0 0.581970 4.666748 9.388048 38 1 0 -0.021248 5.496601 11.382661 39 1 0 -0.653673 6.447277 13.551194 40 1 0 1.175452 10.179294 12.456055 41 1 0 1.810119 9.212322 10.267598 42 1 0 5.279393 8.256009 4.810998 43 1 0 5.595633 6.521765 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951429 5.292617 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596862 7.039982 4.062201 4.797272 4.075818 7 N 5.585469 6.053610 4.041089 2.739922 1.910490 8 N 5.634120 6.203299 2.977525 2.938952 2.485960 9 N 2.562880 5.662595 5.324174 4.204220 5.168006 10 N 9.352100 11.780136 12.252527 11.749576 12.726808 11 C 6.837409 6.567957 4.513246 4.002398 3.132935 12 C 6.900927 6.793333 3.015168 4.232009 3.728547 13 C 4.671336 6.139577 2.757837 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379046 1.913801 15 C 3.720041 3.692053 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806887 3.189799 17 C 4.739977 1.344683 3.989207 4.125056 4.395924 18 C 5.670209 2.401868 3.558764 5.043544 5.340714 19 C 5.856435 3.583570 2.339762 4.857475 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074925 7.057902 4.514582 5.441576 24 C 2.543167 6.206878 6.648840 4.946413 5.920720 25 C 3.989188 7.223344 7.694778 6.401065 7.377734 26 C 4.705632 8.067657 9.028233 7.372822 8.335994 27 C 6.079493 9.153564 10.067868 8.703479 9.673113 28 C 6.767467 9.479552 9.956482 9.170769 10.148325 29 C 6.299385 8.779581 8.771136 8.418774 9.386804 30 C 4.984025 7.641835 7.562198 7.035099 8.002603 31 C 8.196991 10.736021 11.210941 10.596834 11.574255 32 H 7.352591 6.859498 5.487617 4.584221 3.633383 33 H 7.406392 7.252379 2.738017 4.923511 4.573564 34 H 3.017620 2.587214 4.482713 2.439741 2.839419 35 H 6.320950 2.660751 4.490154 6.026352 6.368009 36 H 3.733766 5.619683 3.027367 3.327139 4.060394 37 H 2.444654 6.690341 8.095196 5.282463 6.154373 38 H 4.431440 8.050366 9.367182 7.234405 8.165438 39 H 6.775356 9.894490 11.080574 9.497883 10.455000 40 H 7.123134 9.273448 8.911461 9.030937 9.981062 41 H 4.918592 7.251334 6.640936 6.581445 7.521565 42 H 5.267239 6.497880 2.223772 3.351856 3.512671 43 H 4.666094 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149552 0.000000 10 N 15.698475 14.237287 13.665095 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433206 1.453658 4.892455 12.324102 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964116 3.795437 3.314840 3.603986 10.971356 16 C 5.586572 4.289019 4.231400 4.024105 11.127835 17 C 6.166740 5.234505 5.155165 4.838886 11.390906 18 C 6.429929 5.897551 5.521066 5.127259 11.275208 19 C 5.686899 5.398752 4.754087 5.073493 11.463658 20 C 4.801852 4.315374 3.553543 4.521867 11.462430 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045025 9.752158 3.743095 4.826384 27 C 13.052003 11.345062 10.983965 4.878480 3.505833 28 C 13.232555 11.694451 11.182899 5.072188 2.591202 29 C 12.202179 10.805756 10.184570 4.219985 3.506254 30 C 10.875089 9.433784 8.845843 2.835835 4.827424 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902488 4.280715 4.497705 4.100751 11.201964 35 H 7.461628 6.978966 6.604420 5.587447 11.057017 36 H 6.046036 4.896157 4.044031 2.566961 9.704903 37 H 10.040499 8.017499 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809822 4.102908 5.626899 39 H 13.959925 12.182700 11.890822 5.843226 3.488354 40 H 12.521304 11.278902 10.552422 4.848579 3.489119 41 H 10.100297 8.806527 8.111310 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123714 43 H 4.151341 2.778082 2.083249 5.079795 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115320 5.056899 3.898079 2.589621 1.478262 17 C 5.832457 5.738398 4.983891 3.819809 2.449376 18 C 6.394712 5.870142 5.300775 4.368356 2.816526 19 C 5.872710 4.960475 4.503156 3.885030 2.437971 20 C 4.941529 3.921283 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502966 8.397655 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024779 4.833239 4.740565 25 C 10.211014 9.655028 7.301656 6.185093 5.972348 26 C 11.292110 10.882311 8.499733 7.339219 7.180916 27 C 12.584743 12.072597 9.697703 8.585132 8.354453 28 C 12.902696 12.175453 9.859667 8.844165 8.507143 29 C 11.977337 11.100032 8.855475 7.920878 7.522304 30 C 10.613429 9.796982 7.528761 6.552887 6.197232 31 C 14.299127 13.510751 11.216148 10.236596 9.862492 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195348 5.483971 4.174865 2.766702 2.218417 35 H 7.450251 6.917077 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003623 8.618952 7.404098 7.349538 39 H 13.432455 13.013855 10.621752 9.482099 9.286614 40 H 12.407601 11.373432 9.224103 8.393346 7.923961 41 H 9.942220 8.981106 6.797810 5.919263 5.502428 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179778 4.712356 4.634716 3.879838 23 C 4.785095 5.671175 6.420942 6.698378 6.157610 24 C 4.861553 5.630316 6.081338 6.237290 5.773996 25 C 6.106585 6.701546 6.967101 7.141654 6.827680 26 C 7.154029 7.720933 8.096435 8.395844 8.117449 27 C 8.358957 8.824577 9.067584 9.361513 9.173718 28 C 8.657195 9.037997 9.059148 9.245285 9.129734 29 C 7.821886 8.191435 8.071190 8.128375 8.010745 30 C 6.520606 6.991257 6.967507 7.001158 6.781843 31 C 10.016602 10.325686 10.263515 10.451454 10.405245 32 H 5.662575 6.310551 6.998015 6.627919 5.797523 33 H 5.513413 6.102366 5.985132 4.898265 3.913945 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621056 6.457004 7.293887 7.672467 7.171128 38 H 7.189010 7.816421 8.373385 8.753911 8.425457 39 H 9.205910 9.663655 9.977363 10.338691 10.160378 40 H 8.326070 8.617577 8.320711 8.282724 8.231486 41 H 5.995362 6.455502 6.288876 6.172847 5.936934 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478683 10.911474 33 H 5.010433 6.458292 8.786859 8.609059 9.785829 34 H 2.952024 3.072494 4.321416 4.695977 6.030490 35 H 4.931570 5.375933 6.850081 6.427591 7.134233 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351563 43 H 3.058294 4.074051 6.035939 6.088347 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643398 12.776006 11.401622 33 H 11.073973 12.194319 12.174843 11.023095 9.775344 34 H 6.935573 8.212502 8.681235 7.985619 6.665595 35 H 8.198866 9.057269 8.981806 8.026091 7.048388 36 H 6.270950 7.330046 7.305117 6.205927 4.916739 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632105 9.740517 9.747869 8.641032 7.374938 43 H 8.488633 9.694622 9.918444 8.981518 7.667503 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071466 5.609851 6.085946 0.000000 35 H 10.100507 8.019550 6.977649 4.187812 0.000000 36 H 8.619194 6.900443 4.881780 3.961065 5.186520 37 H 6.628317 9.737199 9.759495 5.031798 7.667881 38 H 4.579088 11.772760 11.295615 6.810939 8.526402 39 H 2.673641 14.052289 13.176604 8.979851 9.941927 40 H 2.673776 13.254803 11.196080 8.609030 8.220183 41 H 4.593491 10.782645 8.885074 6.286980 6.419690 42 H 11.050437 5.198708 2.576512 4.789809 6.249698 43 H 11.273961 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514521 6.336644 4.950947 4.298020 0.000000 41 H 4.098028 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882448 10.717453 8.887533 43 H 3.194803 6.906397 8.552359 10.579218 9.395716 41 42 43 41 H 0.000000 42 H 6.536427 0.000000 43 H 7.011079 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404720642 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000009 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2743 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2101 1820. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001033 0.000000012 -0.000000528 2 9 0.000000749 0.000001950 -0.000000433 3 9 0.000001089 -0.000000177 0.000000775 4 8 -0.000000465 -0.000000028 -0.000000208 5 1 -0.000000384 0.000000175 -0.000000159 6 7 0.000000961 -0.000000024 0.000000297 7 7 0.000000138 0.000000098 0.000000128 8 7 0.000000353 -0.000000505 0.000000138 9 7 -0.000000382 -0.000000244 0.000000065 10 7 -0.000000638 -0.000000658 -0.000000228 11 6 0.000000269 -0.000000040 0.000000297 12 6 0.000000882 -0.000000472 0.000000930 13 6 0.000000297 -0.000000670 0.000000289 14 6 0.000000149 -0.000000271 0.000000002 15 6 0.000000649 0.000000461 0.000000129 16 6 0.000000317 0.000000844 -0.000000200 17 6 0.000000439 0.000001361 -0.000000285 18 6 0.000001427 0.000001303 0.000000149 19 6 0.000001704 0.000000474 0.000000498 20 6 0.000001172 0.000000630 0.000000145 21 6 0.000000108 -0.000000230 0.000000198 22 6 -0.000000324 -0.000000155 -0.000000002 23 6 -0.000001142 0.000000112 -0.000000532 24 6 -0.000000656 -0.000000139 -0.000000367 25 6 -0.000000708 -0.000000246 -0.000000264 26 6 -0.000001135 -0.000000140 -0.000000527 27 6 -0.000001139 -0.000000281 -0.000000488 28 6 -0.000000713 -0.000000413 -0.000000122 29 6 -0.000000235 -0.000000500 0.000000039 30 6 -0.000000272 -0.000000443 0.000000020 31 6 -0.000000705 -0.000000432 0.000000062 32 1 0.000000202 0.000000341 -0.000000089 33 1 0.000001254 -0.000000630 0.000000810 34 1 -0.000000112 0.000000837 -0.000000412 35 1 0.000001454 0.000001619 0.000000116 36 1 0.000000380 -0.000000525 0.000000403 37 1 -0.000001561 0.000000162 -0.000000835 38 1 -0.000001524 -0.000000006 -0.000000737 39 1 -0.000001500 -0.000000173 -0.000000653 40 1 0.000000105 -0.000000642 0.000000322 41 1 0.000000069 -0.000000494 0.000000254 42 1 0.000000596 -0.000000850 0.000000639 43 1 -0.000000136 -0.000000988 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000070 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 128 DE= -2.46D-11 DEPred=-6.24D-12 R= 3.93D+00 Trust test= 3.93D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-9.59320177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12082 0.87918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.390598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734426 5.275622 7.319849 2 9 0 -1.123710 7.877795 3.771948 3 9 0 3.834772 9.718641 3.963121 4 8 0 3.139272 5.677171 4.877654 5 1 0 3.376042 5.429665 3.957817 6 7 0 5.317179 7.407688 0.969221 7 7 0 4.494000 6.002639 2.518426 8 7 0 4.996589 7.113322 3.109806 9 7 0 2.017303 7.547413 8.471934 10 7 0 -0.449372 9.374771 15.437102 11 6 0 4.706589 6.229368 1.236530 12 6 0 5.477592 7.936964 2.169242 13 6 0 4.934304 7.259640 4.554740 14 6 0 3.530822 6.986902 5.059492 15 6 0 2.381043 8.044357 4.920954 16 6 0 1.044950 7.520002 4.567167 17 6 0 0.091354 8.347394 4.105520 18 6 0 0.283933 9.777856 4.192993 19 6 0 1.559365 10.217598 4.182325 20 6 0 2.589803 9.395661 4.384942 21 6 0 3.040286 7.614705 6.291617 22 6 0 2.291239 6.927542 7.363597 23 6 0 1.091180 5.481710 8.896182 24 6 0 1.333749 6.743506 9.357611 25 6 0 0.942743 7.293561 10.668697 26 6 0 0.246046 6.522706 11.606162 27 6 0 -0.114120 7.052527 12.832173 28 6 0 0.220525 8.374470 13.142551 29 6 0 0.916212 9.154833 12.215204 30 6 0 1.271247 8.614239 10.991307 31 6 0 -0.150220 8.927970 14.412037 32 1 0 4.411140 5.520664 0.476184 33 1 0 5.924903 8.892564 2.399253 34 1 0 0.837905 6.466528 4.696107 35 1 0 -0.579219 10.398172 4.428320 36 1 0 3.647493 8.419841 6.691305 37 1 0 0.581959 4.666750 9.388044 38 1 0 -0.021199 5.496582 11.382683 39 1 0 -0.653628 6.447260 13.551214 40 1 0 1.175403 10.179310 12.456033 41 1 0 1.810073 9.212337 10.267577 42 1 0 5.279398 8.256000 4.811000 43 1 0 5.595631 6.521754 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596862 7.039980 4.062201 4.797272 4.075818 7 N 5.585469 6.053609 4.041089 2.739922 1.910490 8 N 5.634121 6.203298 2.977525 2.938953 2.485960 9 N 2.562880 5.662595 5.324173 4.204219 5.168006 10 N 9.352100 11.780131 12.252525 11.749576 12.726808 11 C 6.837409 6.567956 4.513246 4.002398 3.132935 12 C 6.900927 6.793332 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806887 3.189798 17 C 4.739977 1.344683 3.989208 4.125056 4.395923 18 C 5.670209 2.401868 3.558765 5.043544 5.340713 19 C 5.856435 3.583570 2.339762 4.857474 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514582 5.441576 24 C 2.543168 6.206879 6.648840 4.946412 5.920719 25 C 3.989188 7.223344 7.694777 6.401064 7.377734 26 C 4.705632 8.067677 9.028235 7.372822 8.335994 27 C 6.079492 9.153579 10.067870 8.703478 9.673113 28 C 6.767467 9.479549 9.956481 9.170769 10.148325 29 C 6.299385 8.779560 8.771131 8.418774 9.386804 30 C 4.984025 7.641814 7.562193 7.035100 8.002603 31 C 8.196991 10.736016 11.210940 10.596834 11.574255 32 H 7.352592 6.859497 5.487617 4.584222 3.633384 33 H 7.406392 7.252378 2.738016 4.923511 4.573563 34 H 3.017621 2.587214 4.482714 2.439741 2.839419 35 H 6.320950 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282463 6.154373 38 H 4.431440 8.050403 9.367187 7.234403 8.165437 39 H 6.775355 9.894516 11.080577 9.497882 10.454999 40 H 7.123134 9.273414 8.911454 9.030938 9.981063 41 H 4.918592 7.251295 6.640928 6.581446 7.521565 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698475 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433206 1.453658 4.892455 12.324104 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964115 3.795436 3.314840 3.603986 10.971354 16 C 5.586571 4.289018 4.231400 4.024106 11.127832 17 C 6.166739 5.234504 5.155164 4.838886 11.390901 18 C 6.429927 5.897550 5.521065 5.127259 11.275203 19 C 5.686897 5.398752 4.754086 5.073493 11.463655 20 C 4.801850 4.315373 3.553542 4.521867 11.462428 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752156 3.743095 4.826384 27 C 13.052003 11.345061 10.983964 4.878480 3.505833 28 C 13.232555 11.694451 11.182900 5.072188 2.591202 29 C 12.202179 10.805757 10.184572 4.219985 3.506254 30 C 10.875088 9.433785 8.845845 2.835835 4.827424 31 C 14.591539 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902487 4.280714 4.497705 4.100752 11.201961 35 H 7.461626 6.978965 6.604419 5.587447 11.057011 36 H 6.046036 4.896157 4.044031 2.566961 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960832 9.809818 4.102908 5.626899 39 H 13.959925 12.182699 11.890819 5.843226 3.488354 40 H 12.521304 11.278905 10.552426 4.848579 3.489119 41 H 10.100296 8.806530 8.111315 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123716 43 H 4.151341 2.778082 2.083249 5.079796 12.381216 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115318 5.056898 3.898079 2.589621 1.478262 17 C 5.832455 5.738396 4.983891 3.819809 2.449376 18 C 6.394711 5.870140 5.300775 4.368356 2.816526 19 C 5.872709 4.960474 4.503156 3.885030 2.437971 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024779 4.833239 4.740565 25 C 10.211014 9.655027 7.301656 6.185093 5.972348 26 C 11.292111 10.882309 8.499729 7.339218 7.180922 27 C 12.584744 12.072596 9.697700 8.585132 8.354457 28 C 12.902696 12.175453 9.859668 8.844165 8.507142 29 C 11.977337 11.100033 8.855480 7.920879 7.522298 30 C 10.613429 9.796983 7.528766 6.552888 6.197225 31 C 14.299127 13.510751 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195347 5.483970 4.174865 2.766702 2.218417 35 H 7.450249 6.917076 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003621 8.618944 7.404097 7.349549 39 H 13.432455 13.013853 10.621746 9.482098 9.286621 40 H 12.407601 11.373434 9.224112 8.393348 7.923951 41 H 9.942219 8.981108 6.797820 5.919265 5.502414 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634716 3.879838 23 C 4.785096 5.671176 6.420943 6.698378 6.157611 24 C 4.861554 5.630317 6.081338 6.237291 5.773997 25 C 6.106585 6.701546 6.967101 7.141654 6.827680 26 C 7.154041 7.720949 8.096451 8.395855 8.117456 27 C 8.358965 8.824589 9.067596 9.361522 9.173723 28 C 8.657193 9.037994 9.059145 9.245283 9.129733 29 C 7.821874 8.191418 8.071172 8.128361 8.010737 30 C 6.520594 6.991239 6.967487 7.001143 6.781834 31 C 10.016599 10.325683 10.263511 10.451451 10.405244 32 H 5.662573 6.310550 6.998013 6.627918 5.797522 33 H 5.513412 6.102364 5.985130 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621055 6.457003 7.293887 7.672466 7.171128 38 H 7.189031 7.816451 8.373414 8.753932 8.425469 39 H 9.205924 9.663676 9.977384 10.338707 10.160387 40 H 8.326051 8.617549 8.320680 8.282700 8.231472 41 H 5.995339 6.455469 6.288839 6.172819 5.936917 42 H 4.304846 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609059 9.785828 34 H 2.952024 3.072494 4.321417 4.695977 6.030490 35 H 4.931570 5.375933 6.850081 6.427592 7.134233 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351563 43 H 3.058294 4.074052 6.035939 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643398 12.776005 11.401621 33 H 11.073970 12.194317 12.174843 11.023097 9.775345 34 H 6.935583 8.212510 8.681233 7.985609 6.665583 35 H 8.198885 9.057285 8.981802 8.026068 7.048365 36 H 6.270948 7.330044 7.305118 6.205930 4.916742 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632101 9.740513 9.747870 8.641037 7.374944 43 H 8.488626 9.694616 9.918447 8.981529 7.667513 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071464 5.609850 6.085946 0.000000 35 H 10.100502 8.019548 6.977648 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961065 5.186520 37 H 6.628318 9.737199 9.759495 5.031797 7.667881 38 H 4.579089 11.772763 11.295611 6.810959 8.526438 39 H 2.673642 14.052291 13.176601 8.979864 9.941953 40 H 2.673776 13.254801 11.196084 8.609013 8.220144 41 H 4.593491 10.782643 8.885078 6.286960 6.419645 42 H 11.050439 5.198708 2.576512 4.789809 6.249699 43 H 11.273964 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634288 2.242991 0.000000 39 H 8.333611 4.693493 2.450771 0.000000 40 H 6.514526 6.336644 4.950947 4.298020 0.000000 41 H 4.098035 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882440 10.717447 8.887543 43 H 3.194804 6.906398 8.552344 10.579207 9.395732 41 42 43 41 H 0.000000 42 H 6.536439 0.000000 43 H 7.011098 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405510443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1926. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3277 2663. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000947 0.000000166 -0.000000498 2 9 0.000000570 0.000001891 -0.000000492 3 9 0.000001315 -0.000000083 0.000000689 4 8 -0.000000423 0.000000007 -0.000000193 5 1 -0.000000382 0.000000085 -0.000000220 6 7 0.000000848 -0.000000167 0.000000562 7 7 0.000000038 -0.000000194 0.000000036 8 7 0.000000426 -0.000000356 0.000000413 9 7 -0.000000248 -0.000000226 -0.000000152 10 7 -0.000000642 -0.000000625 -0.000000139 11 6 0.000000433 0.000000171 0.000000091 12 6 0.000000924 -0.000000399 0.000000453 13 6 0.000000224 -0.000000662 0.000000468 14 6 0.000000009 -0.000000183 0.000000128 15 6 0.000000469 0.000000301 0.000000131 16 6 0.000000344 0.000000918 -0.000000202 17 6 0.000000869 0.000001377 -0.000000145 18 6 0.000001273 0.000001229 0.000000128 19 6 0.000001468 0.000000810 0.000000389 20 6 0.000001164 0.000000250 0.000000410 21 6 0.000000073 -0.000000257 0.000000171 22 6 -0.000000296 -0.000000140 -0.000000143 23 6 -0.000001146 0.000000002 -0.000000575 24 6 -0.000000778 -0.000000161 -0.000000248 25 6 -0.000000724 -0.000000225 -0.000000245 26 6 -0.000001239 -0.000000135 -0.000000513 27 6 -0.000001209 -0.000000190 -0.000000496 28 6 -0.000000695 -0.000000421 -0.000000146 29 6 -0.000000178 -0.000000557 0.000000138 30 6 -0.000000198 -0.000000420 0.000000077 31 6 -0.000000678 -0.000000496 -0.000000066 32 1 0.000000213 0.000000343 -0.000000016 33 1 0.000001232 -0.000000635 0.000000865 34 1 -0.000000091 0.000000978 -0.000000429 35 1 0.000001526 0.000001579 0.000000091 36 1 0.000000359 -0.000000561 0.000000385 37 1 -0.000001572 0.000000141 -0.000000801 38 1 -0.000001619 0.000000025 -0.000000790 39 1 -0.000001584 -0.000000135 -0.000000706 40 1 0.000000204 -0.000000693 0.000000359 41 1 0.000000168 -0.000000521 0.000000274 42 1 0.000000610 -0.000000826 0.000000620 43 1 -0.000000109 -0.000001008 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000075 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 129 DE= 2.82D-11 DEPred=-2.39D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.86721451D-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: 0.34339 0.65661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 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-0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000014 0.000004 NO Predicted change in Energy=-1.464063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734453 5.275613 7.319858 2 9 0 -1.123714 7.877796 3.771978 3 9 0 3.834770 9.718639 3.963113 4 8 0 3.139276 5.677170 4.877653 5 1 0 3.376041 5.429665 3.957814 6 7 0 5.317171 7.407689 0.969212 7 7 0 4.493990 6.002642 2.518418 8 7 0 4.996585 7.113323 3.109798 9 7 0 2.017309 7.547412 8.471934 10 7 0 -0.449400 9.374779 15.437087 11 6 0 4.706577 6.229372 1.236522 12 6 0 5.477591 7.936963 2.169234 13 6 0 4.934306 7.259640 4.554732 14 6 0 3.530826 6.986900 5.059490 15 6 0 2.381048 8.044355 4.920959 16 6 0 1.044952 7.520002 4.567180 17 6 0 0.091352 8.347394 4.105541 18 6 0 0.283933 9.777856 4.193015 19 6 0 1.559365 10.217596 4.182337 20 6 0 2.589805 9.395660 4.384945 21 6 0 3.040297 7.614702 6.291618 22 6 0 2.291253 6.927538 7.363600 23 6 0 1.091203 5.481703 8.896188 24 6 0 1.333760 6.743504 9.357613 25 6 0 0.942745 7.293561 10.668695 26 6 0 0.246034 6.522710 11.606153 27 6 0 -0.114139 7.052534 12.832161 28 6 0 0.220512 8.374474 13.142542 29 6 0 0.916213 9.154833 12.215202 30 6 0 1.271256 8.614236 10.991309 31 6 0 -0.150241 8.927977 14.412025 32 1 0 4.411123 5.520670 0.476176 33 1 0 5.924906 8.892561 2.399244 34 1 0 0.837907 6.466527 4.696120 35 1 0 -0.579216 10.398172 4.428351 36 1 0 3.647506 8.419838 6.691305 37 1 0 0.581988 4.666740 9.388053 38 1 0 -0.021217 5.496589 11.382671 39 1 0 -0.653659 6.447270 13.551197 40 1 0 1.175408 10.179308 12.456033 41 1 0 1.810092 9.212331 10.267583 42 1 0 5.279401 8.255999 4.810992 43 1 0 5.595635 6.521754 5.015347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246706 0.000000 3 F 5.951432 5.292617 0.000000 4 O 2.845899 4.923247 4.201615 0.000000 5 H 3.744581 5.125981 4.313439 0.981540 0.000000 6 N 7.596863 7.039993 4.062197 4.797274 4.075820 7 N 5.585467 6.053611 4.041082 2.739922 1.910490 8 N 5.634118 6.203303 2.977521 2.938953 2.485960 9 N 2.562880 5.662576 5.324176 4.204220 5.168006 10 N 9.352100 11.780086 12.252527 11.749577 12.726808 11 C 6.837409 6.567962 4.513240 4.002399 3.132936 12 C 6.900927 6.793343 3.015167 4.232011 3.728548 13 C 4.671332 6.139579 2.757838 2.414668 2.476552 14 C 3.356296 4.910817 2.959192 1.379047 1.913800 15 C 3.720045 3.692053 2.415368 2.486031 2.958761 16 C 3.618000 2.337408 3.603053 2.806887 3.189798 17 C 4.739984 1.344683 3.989207 4.125057 4.395924 18 C 5.670216 2.401868 3.558765 5.043544 5.340713 19 C 5.856440 3.583570 2.339762 4.857474 5.125915 20 C 5.130314 4.058308 1.353586 3.791022 4.065676 21 C 2.869467 4.874094 3.237232 2.400651 3.214616 22 C 1.743788 5.046260 4.662188 2.909037 3.875535 23 C 1.714952 6.074920 7.057904 4.514581 5.441575 24 C 2.543167 6.206860 6.648843 4.946412 5.920719 25 C 3.989188 7.223316 7.694780 6.401065 7.377734 26 C 4.705631 8.067637 9.028236 7.372822 8.335993 27 C 6.079492 9.153536 10.067871 8.703478 9.673112 28 C 6.767466 9.479510 9.956483 9.170770 10.148325 29 C 6.299385 8.779531 8.771136 8.418775 9.386804 30 C 4.984025 7.641790 7.562198 7.035101 8.002604 31 C 8.196991 10.735974 11.210942 10.596835 11.574255 32 H 7.352592 6.859502 5.487609 4.584222 3.633384 33 H 7.406392 7.252392 2.738021 4.923513 4.573565 34 H 3.017626 2.587214 4.482713 2.439741 2.839420 35 H 6.320957 2.660752 4.490154 6.026352 6.368009 36 H 3.733765 5.619682 3.027372 3.327139 4.060394 37 H 2.444654 6.690336 8.095199 5.282461 6.154371 38 H 4.431440 8.050360 9.367186 7.234403 8.165436 39 H 6.775355 9.894467 11.080577 9.497882 10.454998 40 H 7.123134 9.273389 8.911459 9.030939 9.981063 41 H 4.918593 7.251282 6.640935 6.581447 7.521566 42 H 5.267235 6.497882 2.223774 3.351856 3.512671 43 H 4.666087 6.966669 3.798410 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197527 6.630581 6.149554 0.000000 10 N 15.698477 14.237289 13.665101 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431582 12 C 1.321332 2.197953 1.339556 7.200647 14.602481 13 C 3.608941 2.433207 1.453658 4.892459 12.324113 14 C 4.483131 2.890241 2.442485 3.774875 11.368319 15 C 4.964118 3.795434 3.314840 3.603981 10.971345 16 C 5.586578 4.289017 4.231402 4.024094 11.127810 17 C 6.166749 5.234504 5.155167 4.838870 11.390867 18 C 6.429936 5.897549 5.521068 5.127244 11.275168 19 C 5.686902 5.398748 4.754086 5.073484 11.463632 20 C 4.801852 4.315369 3.553541 4.521863 11.462419 21 C 5.792669 4.353044 3.768610 2.409317 9.945625 22 C 7.090481 5.402154 5.044618 1.299112 8.870251 23 C 9.187230 7.247502 7.169136 2.303219 7.766135 24 C 9.309886 7.570370 7.251775 1.377656 6.860268 25 C 10.640892 8.983586 8.579220 2.458635 5.385824 26 C 11.817112 10.045025 9.752159 3.743095 4.826384 27 C 13.052005 11.345061 10.983968 4.878480 3.505833 28 C 13.232557 11.694452 11.182904 5.072188 2.591202 29 C 12.202182 10.805758 10.184576 4.219985 3.506254 30 C 10.875091 9.433785 8.845848 2.835835 4.827425 31 C 14.591542 13.099020 12.550822 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195916 33 H 2.149227 3.226972 2.128932 7.345495 14.520663 34 H 5.902494 4.280714 4.497707 4.100740 11.201940 35 H 7.461636 6.978964 6.604421 5.587428 11.056964 36 H 6.046037 4.896156 4.044031 2.566965 9.704909 37 H 10.040500 8.017498 8.055490 3.346295 7.734352 38 H 11.857100 9.960831 9.809822 4.102908 5.626898 39 H 13.959927 12.182700 11.890824 5.843226 3.488354 40 H 12.521307 11.278905 10.552429 4.848579 3.489119 41 H 10.100299 8.806530 8.111317 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954375 12.123726 43 H 4.151340 2.778084 2.083250 5.079802 12.381231 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719887 4.143924 2.696114 1.568245 0.000000 16 C 5.115321 5.056906 3.898079 2.589621 1.478262 17 C 5.832460 5.738406 4.983893 3.819809 2.449376 18 C 6.394714 5.870150 5.300776 4.368356 2.816526 19 C 5.872708 4.960480 4.503156 3.885029 2.437970 20 C 4.941525 3.921285 3.176176 2.672575 1.468644 21 C 5.499966 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176822 3.871145 2.617057 2.687348 23 C 8.502966 8.397655 6.064548 4.789325 4.902380 24 C 8.808652 8.382629 6.024782 4.833239 4.740561 25 C 10.211014 9.655031 7.301661 6.185094 5.972342 26 C 11.292110 10.882313 8.499735 7.339219 7.180913 27 C 12.584743 12.072600 9.697707 8.585133 8.354447 28 C 12.902696 12.175458 9.859675 8.844166 8.507133 29 C 11.977337 11.100038 8.855486 7.920881 7.522292 30 C 10.613429 9.796987 7.528771 6.552889 6.197221 31 C 14.299127 13.510756 11.216158 10.236598 9.862481 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054635 4.431414 34 H 5.195351 5.483977 4.174866 2.766702 2.218418 35 H 7.450254 6.917085 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268307 9.315183 7.001914 5.728459 5.882162 38 H 11.217547 11.003624 8.618951 7.404098 7.349538 39 H 13.432454 13.013857 10.621755 9.482099 9.286610 40 H 12.407602 11.373439 9.224117 8.393349 7.923946 41 H 9.942220 8.981112 6.797822 5.919266 5.502413 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180740 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743267 4.084227 3.662961 2.647670 22 C 3.118372 4.179773 4.712352 4.634714 3.879838 23 C 4.785092 5.671171 6.420939 6.698377 6.157612 24 C 4.861543 5.630302 6.081324 6.237282 5.773994 25 C 6.106570 6.701523 6.967079 7.141641 6.827674 26 C 7.154020 7.720918 8.096421 8.395836 8.117447 27 C 8.358943 8.824556 9.067563 9.361501 9.173713 28 C 8.657173 9.037964 9.059114 9.245263 9.129725 29 C 7.821859 8.191395 8.071148 8.128347 8.010732 30 C 6.520582 6.991221 6.967469 7.001133 6.781831 31 C 10.016578 10.325650 10.263478 10.451430 10.405235 32 H 5.662575 6.310553 6.998015 6.627916 5.797519 33 H 5.513422 6.102377 5.985143 4.898274 3.913951 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324095 36 H 3.477772 4.397460 4.404463 3.726551 2.718503 37 H 5.621054 6.457001 7.293885 7.672466 7.171130 38 H 7.189008 7.816417 8.373382 8.753911 8.425459 39 H 9.205899 9.663639 9.977347 10.338682 10.160375 40 H 8.326039 8.617529 8.320659 8.282689 8.231469 41 H 5.995333 6.455459 6.288829 6.172815 5.936918 42 H 4.304846 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870080 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478682 10.911472 33 H 5.010436 6.458295 8.786861 8.609063 9.785833 34 H 2.952023 3.072490 4.321413 4.695966 6.030474 35 H 4.931566 5.375927 6.850076 6.427574 7.134205 36 H 1.084756 2.125644 4.475359 3.908032 4.940027 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207051 7.351568 43 H 3.058294 4.074052 6.035939 6.088352 7.362433 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643396 12.776004 11.401620 33 H 11.073976 12.194323 12.174850 11.023104 9.775351 34 H 6.935562 8.212488 8.681214 7.985594 6.665571 35 H 8.198847 9.057242 8.981762 8.026036 7.048340 36 H 6.270952 7.330049 7.305122 6.205934 4.916746 37 H 2.911607 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632108 9.740522 9.747878 8.641044 7.374949 43 H 8.488638 9.694630 9.918459 8.981538 7.667520 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461633 4.166459 0.000000 34 H 10.071443 5.609853 6.085954 0.000000 35 H 10.100458 8.019551 6.977660 4.187813 0.000000 36 H 8.619200 6.900443 4.881782 3.961064 5.186517 37 H 6.628317 9.737198 9.759497 5.031795 7.667878 38 H 4.579089 11.772760 11.295617 6.810935 8.526398 39 H 2.673642 14.052287 13.176608 8.979839 9.941906 40 H 2.673776 13.254801 11.196091 8.609001 8.220115 41 H 4.593491 10.782643 8.885083 6.286953 6.419630 42 H 11.050448 5.198708 2.576512 4.789809 6.249697 43 H 11.273978 4.796802 3.545862 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514530 6.336643 4.950947 4.298020 0.000000 41 H 4.098037 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882447 10.717457 8.887549 43 H 3.194803 6.906396 8.552358 10.579223 9.395740 41 42 43 41 H 0.000000 42 H 6.536442 0.000000 43 H 7.011101 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202532 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409059527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000024 -0.000015 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2504 1750. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001033 0.000000065 -0.000000543 2 9 0.000000603 0.000001905 -0.000000500 3 9 0.000001437 -0.000000072 0.000000651 4 8 -0.000000431 0.000000006 -0.000000192 5 1 -0.000000385 0.000000065 -0.000000256 6 7 0.000000880 -0.000000108 0.000000429 7 7 0.000000142 -0.000000052 0.000000099 8 7 0.000000419 -0.000000445 0.000000376 9 7 -0.000000222 -0.000000295 0.000000072 10 7 -0.000000632 -0.000000575 -0.000000004 11 6 0.000000363 0.000000014 0.000000143 12 6 0.000000841 -0.000000361 0.000000671 13 6 0.000000244 -0.000000650 0.000000318 14 6 0.000000112 -0.000000115 0.000000134 15 6 0.000000368 0.000000178 0.000000080 16 6 0.000000372 0.000000888 -0.000000166 17 6 0.000000841 0.000001406 -0.000000169 18 6 0.000001303 0.000001240 0.000000093 19 6 0.000001357 0.000000856 0.000000377 20 6 0.000001106 0.000000240 0.000000556 21 6 0.000000139 -0.000000221 0.000000107 22 6 -0.000000388 -0.000000124 -0.000000112 23 6 -0.000001208 0.000000066 -0.000000585 24 6 -0.000000688 -0.000000085 -0.000000333 25 6 -0.000000738 -0.000000244 -0.000000264 26 6 -0.000001168 -0.000000131 -0.000000508 27 6 -0.000001144 -0.000000257 -0.000000466 28 6 -0.000000662 -0.000000413 -0.000000160 29 6 -0.000000241 -0.000000524 0.000000085 30 6 -0.000000273 -0.000000424 0.000000040 31 6 -0.000000704 -0.000000544 -0.000000170 32 1 0.000000231 0.000000330 -0.000000035 33 1 0.000001241 -0.000000622 0.000000845 34 1 -0.000000080 0.000001003 -0.000000435 35 1 0.000001538 0.000001551 0.000000070 36 1 0.000000366 -0.000000543 0.000000400 37 1 -0.000001562 0.000000160 -0.000000822 38 1 -0.000001534 0.000000015 -0.000000741 39 1 -0.000001497 -0.000000159 -0.000000654 40 1 0.000000132 -0.000000667 0.000000340 41 1 0.000000084 -0.000000502 0.000000247 42 1 0.000000602 -0.000000849 0.000000638 43 1 -0.000000132 -0.000001005 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000651 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 0.000000047 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 130 DE= -1.41D-11 DEPred=-1.46D-11 R= 9.63D-01 Trust test= 9.63D-01 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.73453272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70071 0.29929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 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-3.14154 D90 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D93 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D96 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.164486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734391 5.275637 7.319839 2 9 0 -1.123708 7.877765 3.771897 3 9 0 3.834758 9.718648 3.963122 4 8 0 3.139275 5.677176 4.877662 5 1 0 3.376055 5.429666 3.957828 6 7 0 5.317193 7.407688 0.969235 7 7 0 4.494023 6.002637 2.518444 8 7 0 4.996596 7.113329 3.109820 9 7 0 2.017290 7.547420 8.471934 10 7 0 -0.449314 9.374752 15.437133 11 6 0 4.706617 6.229362 1.236547 12 6 0 5.477594 7.936972 2.169255 13 6 0 4.934300 7.259655 4.554752 14 6 0 3.530815 6.986910 5.059495 15 6 0 2.381030 8.044356 4.920943 16 6 0 1.044945 7.519991 4.567144 17 6 0 0.091348 8.347374 4.105482 18 6 0 0.283916 9.777838 4.192949 19 6 0 1.559345 10.217589 4.182296 20 6 0 2.589787 9.395661 4.384929 21 6 0 3.040265 7.614716 6.291613 22 6 0 2.291218 6.927552 7.363593 23 6 0 1.091151 5.481723 8.896174 24 6 0 1.333733 6.743514 9.357609 25 6 0 0.942739 7.293564 10.668700 26 6 0 0.246020 6.522717 11.606156 27 6 0 -0.114131 7.052533 12.832174 28 6 0 0.220551 8.374462 13.142568 29 6 0 0.916260 9.154818 12.215231 30 6 0 1.271280 8.614229 10.991327 31 6 0 -0.150177 8.927956 14.412062 32 1 0 4.411181 5.520650 0.476203 33 1 0 5.924892 8.892579 2.399262 34 1 0 0.837905 6.466516 4.696085 35 1 0 -0.579243 10.398149 4.428263 36 1 0 3.647464 8.419858 6.691302 37 1 0 0.581928 4.666763 9.388034 38 1 0 -0.021255 5.496604 11.382663 39 1 0 -0.653656 6.447272 13.551207 40 1 0 1.175480 10.179284 12.456073 41 1 0 1.810122 9.212321 10.267605 42 1 0 5.279385 8.256018 4.811010 43 1 0 5.595627 6.521775 5.015379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246684 0.000000 3 F 5.951424 5.292618 0.000000 4 O 2.845903 4.923244 4.201616 0.000000 5 H 3.744583 5.125975 4.313445 0.981540 0.000000 6 N 7.596860 7.039964 4.062205 4.797270 4.075816 7 N 5.585472 6.053607 4.041097 2.739923 1.910491 8 N 5.634124 6.203292 2.977529 2.938952 2.485959 9 N 2.562880 5.662627 5.324172 4.204218 5.168005 10 N 9.352100 11.780217 12.252529 11.749573 12.726806 11 C 6.837408 6.567946 4.513255 4.002397 3.132934 12 C 6.900927 6.793317 3.015168 4.232007 3.728545 13 C 4.671343 6.139575 2.757837 2.414668 2.476551 14 C 3.356300 4.910816 2.959191 1.379047 1.913801 15 C 3.720034 3.692052 2.415367 2.486031 2.958762 16 C 3.617982 2.337407 3.603053 2.806886 3.189797 17 C 4.739963 1.344683 3.989208 4.125055 4.395921 18 C 5.670197 2.401868 3.558764 5.043543 5.340712 19 C 5.856425 3.583571 2.339762 4.857475 5.125918 20 C 5.130302 4.058307 1.353586 3.791022 4.065680 21 C 2.869468 4.874099 3.237225 2.400650 3.214616 22 C 1.743788 5.046276 4.662181 2.909037 3.875535 23 C 1.714952 6.074935 7.057898 4.514582 5.441577 24 C 2.543167 6.206909 6.648838 4.946412 5.920719 25 C 3.989188 7.223392 7.694777 6.401063 7.377734 26 C 4.705632 8.067708 9.028232 7.372821 8.335994 27 C 6.079492 9.153626 10.067868 8.703477 9.673113 28 C 6.767467 9.479621 9.956483 9.170767 10.148324 29 C 6.299385 8.779648 8.771137 8.418771 9.386802 30 C 4.984025 7.641892 7.562198 7.035097 8.002602 31 C 8.196991 10.736097 11.210943 10.596832 11.574254 32 H 7.352590 6.859489 5.487627 4.584221 3.633383 33 H 7.406391 7.252360 2.738011 4.923508 4.573561 34 H 3.017609 2.587213 4.482714 2.439740 2.839417 35 H 6.320937 2.660750 4.490154 6.026352 6.368007 36 H 3.733769 5.619686 3.027359 3.327138 4.060394 37 H 2.444654 6.690346 8.095192 5.282464 6.154373 38 H 4.431440 8.050409 9.367181 7.234404 8.165438 39 H 6.775356 9.894552 11.080575 9.497882 10.454999 40 H 7.123134 9.273519 8.911462 9.030935 9.981061 41 H 4.918592 7.251387 6.640935 6.581442 7.521563 42 H 5.267246 6.497879 2.223770 3.351856 3.512670 43 H 4.666106 6.966665 3.798408 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197522 6.630581 6.149549 0.000000 10 N 15.698472 14.237285 13.665087 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431583 12 C 1.321332 2.197953 1.339556 7.200640 14.602467 13 C 3.608941 2.433206 1.453658 4.892449 12.324088 14 C 4.483127 2.890244 2.442484 3.774873 11.368315 15 C 4.964111 3.795440 3.314840 3.603996 10.971374 16 C 5.586562 4.289019 4.231397 4.024126 11.127875 17 C 6.166726 5.234504 5.155159 4.838914 11.390968 18 C 6.429917 5.897552 5.521062 5.127286 11.275272 19 C 5.686891 5.398756 4.754086 5.073511 11.463701 20 C 4.801848 4.315379 3.553544 4.521875 11.462451 21 C 5.792665 4.353047 3.768611 2.409316 9.945623 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169137 2.303219 7.766135 24 C 9.309882 7.570371 7.251772 1.377656 6.860268 25 C 10.640888 8.983585 8.579214 2.458635 5.385824 26 C 11.817109 10.045025 9.752154 3.743095 4.826384 27 C 13.052001 11.345060 10.983960 4.878479 3.505833 28 C 13.232553 11.694449 11.182892 5.072188 2.591202 29 C 12.202176 10.805754 10.184563 4.219985 3.506254 30 C 10.875086 9.433783 8.845837 2.835835 4.827424 31 C 14.591537 13.099017 12.550809 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195924 33 H 2.149227 3.226973 2.128933 7.345484 14.520642 34 H 5.902478 4.280714 4.497701 4.100772 11.202003 35 H 7.461615 6.978966 6.604416 5.587479 11.057100 36 H 6.046035 4.896159 4.044031 2.566956 9.704894 37 H 10.040498 8.017501 8.055492 3.346295 7.734353 38 H 11.857097 9.960833 9.809820 4.102908 5.626899 39 H 13.959923 12.182699 11.890817 5.843226 3.488354 40 H 12.521301 11.278900 10.552414 4.848579 3.489118 41 H 10.100294 8.806526 8.111305 2.457489 5.644064 42 H 3.934505 3.309136 2.068757 4.954365 12.123698 43 H 4.151343 2.778079 2.083249 5.079785 12.381186 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611933 1.516220 0.000000 15 C 4.719887 4.143915 2.696115 1.568246 0.000000 16 C 5.115315 5.056889 3.898078 2.589621 1.478262 17 C 5.832449 5.738384 4.983890 3.819809 2.449376 18 C 6.394707 5.870129 5.300775 4.368356 2.816526 19 C 5.872709 4.960466 4.503156 3.885030 2.437972 20 C 4.941531 3.921277 3.176177 2.672575 1.468644 21 C 5.499966 4.799819 2.594247 1.467274 1.580480 22 C 6.622863 6.176817 3.871144 2.617058 2.687351 23 C 8.502966 8.397653 6.064550 4.789327 4.902381 24 C 8.808652 8.382623 6.024775 4.833239 4.740572 25 C 10.211015 9.655023 7.301648 6.185091 5.972360 26 C 11.292111 10.882306 8.499725 7.339218 7.180927 27 C 12.584744 12.072591 9.697693 8.585131 8.354466 28 C 12.902696 12.175447 9.859655 8.844162 8.507159 29 C 11.977337 11.100025 8.855462 7.920876 7.522321 30 C 10.613429 9.796975 7.528750 6.552885 6.197246 31 C 14.299127 13.510743 11.216135 10.236594 9.862509 32 H 1.080591 3.137240 4.464567 4.891986 5.499666 33 H 3.151004 1.079890 2.879904 4.054629 4.431400 34 H 5.195342 5.483961 4.174864 2.766702 2.218418 35 H 7.450245 6.917065 6.345494 5.378437 3.813960 36 H 5.972808 4.902190 2.750793 2.174797 2.208852 37 H 9.268307 9.315181 7.001917 5.728461 5.882160 38 H 11.217548 11.003619 8.618946 7.404098 7.349547 39 H 13.432455 13.013849 10.621742 9.482097 9.286627 40 H 12.407601 11.373424 9.224089 8.393343 7.923979 41 H 9.942220 8.981099 6.797799 5.919260 5.502442 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180745 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743270 4.084232 3.662962 2.647667 22 C 3.118382 4.179786 4.712363 4.634720 3.879838 23 C 4.785099 5.671181 6.420946 6.698379 6.157609 24 C 4.861571 5.630340 6.081360 6.237304 5.774002 25 C 6.106611 6.701584 6.967138 7.141678 6.827691 26 C 7.154056 7.720972 8.096473 8.395868 8.117461 27 C 8.358988 8.824624 9.067631 9.361543 9.173733 28 C 8.657230 9.038050 9.059202 9.245321 9.129752 29 C 7.821921 8.191488 8.071246 8.128412 8.010763 30 C 6.520638 6.991303 6.967554 7.001189 6.781858 31 C 10.016640 10.325745 10.263576 10.451494 10.405265 32 H 5.662571 6.310546 6.998012 6.627920 5.797527 33 H 5.513401 6.102349 5.985115 4.898251 3.913935 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397463 4.404467 3.726552 2.718498 37 H 5.621057 6.457006 7.293888 7.672465 7.171125 38 H 7.189032 7.816453 8.373415 8.753930 8.425466 39 H 9.205941 9.663702 9.977409 10.338721 10.160392 40 H 8.326108 8.617633 8.320772 8.282765 8.231506 41 H 5.995392 6.455546 6.288923 6.172879 5.936949 42 H 4.304845 5.236587 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269084 2.794623 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911476 33 H 5.010429 6.458289 8.786856 8.609054 9.785821 34 H 2.952027 3.072502 4.321423 4.695996 6.030516 35 H 4.931574 5.375942 6.850087 6.427619 7.134279 36 H 1.084756 2.125642 4.475358 3.908026 4.940017 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759912 4.148451 6.475074 6.207044 7.351554 43 H 3.058295 4.074051 6.035941 6.088339 7.362410 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247457 13.643402 12.776010 11.401625 33 H 11.073965 12.194310 12.174833 11.023085 9.775334 34 H 6.935601 8.212534 8.681270 7.985653 6.665625 35 H 8.198913 9.057329 8.981876 8.026162 7.048448 36 H 6.270945 7.330039 7.305109 6.205919 4.916731 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632097 9.740506 9.747855 8.641018 7.374927 43 H 8.488618 9.694603 9.918422 8.981496 7.667484 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461614 4.166459 0.000000 34 H 10.071504 5.609846 6.085935 0.000000 35 H 10.100585 8.019545 6.977632 4.187812 0.000000 36 H 8.619186 6.900444 4.881777 3.961067 5.186525 37 H 6.628318 9.737199 9.759494 5.031801 7.667883 38 H 4.579089 11.772763 11.295609 6.810963 8.526440 39 H 2.673641 14.052292 13.176596 8.979883 9.941986 40 H 2.673776 13.254807 11.196069 8.609065 8.220261 41 H 4.593491 10.782648 8.885065 6.287009 6.419748 42 H 11.050422 5.198708 2.576512 4.789809 6.249700 43 H 11.273935 4.796799 3.545869 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634288 2.242991 0.000000 39 H 8.333608 4.693494 2.450771 0.000000 40 H 6.514512 6.336644 4.950947 4.298020 0.000000 41 H 4.098019 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476497 8.882442 10.717443 8.887518 43 H 3.194805 6.906401 8.552348 10.579199 9.395691 41 42 43 41 H 0.000000 42 H 6.536415 0.000000 43 H 7.011060 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202515 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4398486037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000030 0.000014 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3404 2664. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000902 0.000000240 -0.000000414 2 9 0.000000727 0.000001951 -0.000000393 3 9 0.000001166 -0.000000136 0.000000711 4 8 -0.000000442 0.000000008 -0.000000217 5 1 -0.000000386 0.000000125 -0.000000170 6 7 0.000000794 -0.000000223 0.000000705 7 7 -0.000000117 -0.000000363 -0.000000036 8 7 0.000000432 -0.000000263 0.000000470 9 7 -0.000000267 -0.000000119 -0.000000346 10 7 -0.000000708 -0.000000658 -0.000000275 11 6 0.000000475 0.000000390 0.000000045 12 6 0.000001085 -0.000000479 0.000000169 13 6 0.000000231 -0.000000655 0.000000637 14 6 -0.000000098 -0.000000372 0.000000098 15 6 0.000000758 0.000000528 0.000000182 16 6 0.000000316 0.000000895 -0.000000244 17 6 0.000000502 0.000001382 -0.000000278 18 6 0.000001318 0.000001225 0.000000186 19 6 0.000001586 0.000000704 0.000000445 20 6 0.000001185 0.000000382 0.000000212 21 6 0.000000053 -0.000000291 0.000000285 22 6 -0.000000187 -0.000000163 -0.000000231 23 6 -0.000001071 -0.000000045 -0.000000597 24 6 -0.000000870 -0.000000331 -0.000000147 25 6 -0.000000692 -0.000000212 -0.000000217 26 6 -0.000001175 -0.000000188 -0.000000433 27 6 -0.000001123 -0.000000102 -0.000000445 28 6 -0.000000750 -0.000000448 -0.000000170 29 6 -0.000000317 -0.000000552 0.000000173 30 6 -0.000000245 -0.000000359 0.000000092 31 6 -0.000000595 -0.000000473 -0.000000025 32 1 0.000000176 0.000000379 0.000000012 33 1 0.000001243 -0.000000648 0.000000893 34 1 -0.000000105 0.000000872 -0.000000413 35 1 0.000001522 0.000001590 0.000000144 36 1 0.000000359 -0.000000574 0.000000377 37 1 -0.000001581 0.000000148 -0.000000800 38 1 -0.000001536 -0.000000023 -0.000000758 39 1 -0.000001515 -0.000000164 -0.000000695 40 1 0.000000104 -0.000000667 0.000000298 41 1 0.000000112 -0.000000478 0.000000230 42 1 0.000000614 -0.000000810 0.000000602 43 1 -0.000000075 -0.000001024 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000103 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 131 DE= 1.18D-11 DEPred=-1.16D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.53138925D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25429 0.49728 0.24843 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 -0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 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0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000027 0.000004 NO Predicted change in Energy=-4.969481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734432 5.275620 7.319852 2 9 0 -1.123710 7.877788 3.771950 3 9 0 3.834769 9.718642 3.963121 4 8 0 3.139275 5.677172 4.877655 5 1 0 3.376045 5.429665 3.957818 6 7 0 5.317176 7.407690 0.969220 7 7 0 4.494001 6.002640 2.518426 8 7 0 4.996589 7.113324 3.109806 9 7 0 2.017304 7.547413 8.471934 10 7 0 -0.449373 9.374772 15.437101 11 6 0 4.706589 6.229369 1.236530 12 6 0 5.477589 7.936967 2.169241 13 6 0 4.934304 7.259643 4.554739 14 6 0 3.530823 6.986902 5.059492 15 6 0 2.381043 8.044356 4.920955 16 6 0 1.044950 7.519999 4.567169 17 6 0 0.091352 8.347389 4.105521 18 6 0 0.283930 9.777851 4.192993 19 6 0 1.559361 10.217595 4.182325 20 6 0 2.589800 9.395661 4.384942 21 6 0 3.040287 7.614705 6.291617 22 6 0 2.291242 6.927542 7.363598 23 6 0 1.091185 5.481709 8.896184 24 6 0 1.333751 6.743506 9.357612 25 6 0 0.942743 7.293561 10.668697 26 6 0 0.246033 6.522711 11.606156 27 6 0 -0.114133 7.052532 12.832167 28 6 0 0.220524 8.374470 13.142550 29 6 0 0.916224 9.154830 12.215209 30 6 0 1.271260 8.614235 10.991313 31 6 0 -0.150221 8.927971 14.412036 32 1 0 4.411141 5.520664 0.476184 33 1 0 5.924898 8.892568 2.399251 34 1 0 0.837906 6.466525 4.696109 35 1 0 -0.579223 10.398166 4.428320 36 1 0 3.647493 8.419842 6.691305 37 1 0 0.581966 4.666748 9.388047 38 1 0 -0.021222 5.496591 11.382673 39 1 0 -0.653651 6.447269 13.551203 40 1 0 1.175425 10.179303 12.456042 41 1 0 1.810095 9.212330 10.267587 42 1 0 5.279397 8.256003 4.810999 43 1 0 5.595633 6.521758 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596862 7.039979 4.062201 4.797272 4.075818 7 N 5.585469 6.053609 4.041090 2.739922 1.910491 8 N 5.634120 6.203297 2.977525 2.938952 2.485960 9 N 2.562880 5.662594 5.324172 4.204220 5.168006 10 N 9.352100 11.780129 12.252524 11.749576 12.726808 11 C 6.837409 6.567955 4.513247 4.002398 3.132935 12 C 6.900927 6.793330 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476551 14 C 3.356298 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958762 16 C 3.617995 2.337407 3.603053 2.806887 3.189798 17 C 4.739978 1.344683 3.989208 4.125056 4.395923 18 C 5.670211 2.401868 3.558765 5.043544 5.340713 19 C 5.856436 3.583570 2.339762 4.857474 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514582 5.441576 24 C 2.543167 6.206878 6.648839 4.946412 5.920719 25 C 3.989188 7.223342 7.694776 6.401065 7.377734 26 C 4.705632 8.067665 9.028233 7.372822 8.335994 27 C 6.079492 9.153570 10.067867 8.703478 9.673113 28 C 6.767467 9.479547 9.956480 9.170769 10.148325 29 C 6.299385 8.779567 8.771132 8.418774 9.386804 30 C 4.984025 7.641822 7.562194 7.035100 8.002603 31 C 8.196991 10.736015 11.210938 10.596834 11.574255 32 H 7.352592 6.859496 5.487618 4.584222 3.633384 33 H 7.406391 7.252376 2.738015 4.923511 4.573563 34 H 3.017621 2.587214 4.482714 2.439741 2.839419 35 H 6.320952 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154373 38 H 4.431440 8.050384 9.367184 7.234404 8.165438 39 H 6.775355 9.894501 11.080574 9.497882 10.454999 40 H 7.123134 9.273427 8.911455 9.030938 9.981062 41 H 4.918592 7.251312 6.640930 6.581446 7.521565 42 H 5.267239 6.497880 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795437 3.314840 3.603985 10.971353 16 C 5.586570 4.289019 4.231399 4.024104 11.127831 17 C 6.166737 5.234504 5.155163 4.838885 11.390900 18 C 6.429926 5.897550 5.521065 5.127258 11.275202 19 C 5.686896 5.398752 4.754085 5.073493 11.463654 20 C 4.801850 4.315374 3.553542 4.521867 11.462427 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752157 3.743095 4.826384 27 C 13.052003 11.345062 10.983965 4.878480 3.505833 28 C 13.232555 11.694452 11.182900 5.072188 2.591202 29 C 12.202178 10.805757 10.184571 4.219985 3.506254 30 C 10.875088 9.433785 8.845845 2.835835 4.827424 31 C 14.591539 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345489 14.520654 34 H 5.902487 4.280715 4.497705 4.100750 11.201960 35 H 7.461624 6.978965 6.604418 5.587447 11.057010 36 H 6.046036 4.896158 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809821 4.102909 5.626899 39 H 13.959925 12.182700 11.890821 5.843226 3.488354 40 H 12.521303 11.278904 10.552424 4.848579 3.489119 41 H 10.100296 8.806529 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123716 43 H 4.151342 2.778081 2.083249 5.079797 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696114 1.568245 0.000000 16 C 5.115318 5.056897 3.898079 2.589621 1.478262 17 C 5.832455 5.738395 4.983891 3.819809 2.449376 18 C 6.394710 5.870139 5.300775 4.368356 2.816526 19 C 5.872708 4.960472 4.503156 3.885030 2.437971 20 C 4.941528 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502967 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211015 9.655027 7.301657 6.185093 5.972348 26 C 11.292110 10.882310 8.499732 7.339218 7.180918 27 C 12.584743 12.072596 9.697702 8.585132 8.354454 28 C 12.902696 12.175453 9.859669 8.844165 8.507141 29 C 11.977337 11.100033 8.855479 7.920879 7.522300 30 C 10.613429 9.796982 7.528765 6.552887 6.197227 31 C 14.299127 13.510750 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195348 5.483970 4.174865 2.766702 2.218418 35 H 7.450249 6.917074 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003622 8.618948 7.404098 7.349543 39 H 13.432455 13.013853 10.621750 9.482098 9.286616 40 H 12.407601 11.373433 9.224109 8.393347 7.923955 41 H 9.942220 8.981107 6.797816 5.919264 5.502420 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118376 4.179778 4.712357 4.634717 3.879838 23 C 4.785095 5.671176 6.420943 6.698378 6.157611 24 C 4.861553 5.630315 6.081338 6.237290 5.773996 25 C 6.106584 6.701544 6.967100 7.141653 6.827679 26 C 7.154034 7.720939 8.096442 8.395849 8.117452 27 C 8.358959 8.824581 9.067588 9.361516 9.173719 28 C 8.657192 9.037993 9.059144 9.245282 9.129732 29 C 7.821878 8.191424 8.071178 8.128366 8.010740 30 C 6.520598 6.991246 6.967495 7.001149 6.781837 31 C 10.016598 10.325681 10.263510 10.451450 10.405243 32 H 5.662574 6.310550 6.998013 6.627917 5.797522 33 H 5.513411 6.102363 5.985128 4.898261 3.913942 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621056 6.457004 7.293888 7.672467 7.171128 38 H 7.189019 7.816435 8.373399 8.753921 8.425463 39 H 9.205915 9.663664 9.977372 10.338698 10.160381 40 H 8.326058 8.617559 8.320692 8.282709 8.231477 41 H 5.995348 6.455483 6.288855 6.172831 5.936924 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458291 8.786858 8.609058 9.785828 34 H 2.952024 3.072494 4.321416 4.695976 6.030488 35 H 4.931570 5.375933 6.850082 6.427591 7.134232 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207049 7.351564 43 H 3.058295 4.074052 6.035940 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643398 12.776006 11.401621 33 H 11.073971 12.194317 12.174842 11.023096 9.775344 34 H 6.935577 8.212504 8.681232 7.985611 6.665587 35 H 8.198874 9.057275 8.981801 8.026076 7.048374 36 H 6.270949 7.330045 7.305118 6.205929 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632104 9.740516 9.747870 8.641036 7.374942 43 H 8.488631 9.694621 9.918448 8.981526 7.667510 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166458 0.000000 34 H 10.071463 5.609851 6.085945 0.000000 35 H 10.100501 8.019547 6.977645 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186521 37 H 6.628318 9.737199 9.759495 5.031797 7.667882 38 H 4.579089 11.772762 11.295613 6.810948 8.526420 39 H 2.673642 14.052290 13.176602 8.979856 9.941938 40 H 2.673776 13.254802 11.196081 8.609019 8.220159 41 H 4.593491 10.782644 8.885076 6.286968 6.419665 42 H 11.050439 5.198708 2.576512 4.789809 6.249699 43 H 11.273965 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634290 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514524 6.336644 4.950947 4.298020 0.000000 41 H 4.098032 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882444 10.717451 8.887540 43 H 3.194804 6.906398 8.552353 10.579214 9.395726 41 42 43 41 H 0.000000 42 H 6.536434 0.000000 43 H 7.011091 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405726213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000017 -0.000007 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2290 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1211. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3309 1211. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000997 0.000000090 -0.000000534 2 9 0.000000527 0.000001883 -0.000000506 3 9 0.000001449 -0.000000051 0.000000635 4 8 -0.000000436 0.000000007 -0.000000197 5 1 -0.000000381 0.000000081 -0.000000232 6 7 0.000000887 -0.000000129 0.000000475 7 7 0.000000064 -0.000000113 0.000000067 8 7 0.000000429 -0.000000372 0.000000385 9 7 -0.000000259 -0.000000240 0.000000016 10 7 -0.000000658 -0.000000579 -0.000000019 11 6 0.000000376 0.000000075 0.000000121 12 6 0.000000895 -0.000000391 0.000000604 13 6 0.000000250 -0.000000655 0.000000396 14 6 0.000000070 -0.000000141 0.000000092 15 6 0.000000383 0.000000145 0.000000137 16 6 0.000000380 0.000000902 -0.000000178 17 6 0.000000935 0.000001363 -0.000000138 18 6 0.000001281 0.000001302 0.000000120 19 6 0.000001390 0.000000816 0.000000381 20 6 0.000001088 0.000000256 0.000000479 21 6 0.000000097 -0.000000224 0.000000115 22 6 -0.000000355 -0.000000160 -0.000000096 23 6 -0.000001168 0.000000054 -0.000000580 24 6 -0.000000715 -0.000000115 -0.000000309 25 6 -0.000000725 -0.000000239 -0.000000259 26 6 -0.000001194 -0.000000134 -0.000000512 27 6 -0.000001164 -0.000000196 -0.000000467 28 6 -0.000000695 -0.000000408 -0.000000122 29 6 -0.000000235 -0.000000547 0.000000130 30 6 -0.000000240 -0.000000423 0.000000055 31 6 -0.000000651 -0.000000564 -0.000000234 32 1 0.000000216 0.000000334 -0.000000033 33 1 0.000001237 -0.000000636 0.000000855 34 1 -0.000000084 0.000001009 -0.000000435 35 1 0.000001537 0.000001562 0.000000089 36 1 0.000000376 -0.000000540 0.000000399 37 1 -0.000001567 0.000000152 -0.000000815 38 1 -0.000001567 0.000000015 -0.000000763 39 1 -0.000001530 -0.000000152 -0.000000682 40 1 0.000000158 -0.000000679 0.000000339 41 1 0.000000114 -0.000000510 0.000000258 42 1 0.000000603 -0.000000847 0.000000627 43 1 -0.000000123 -0.000001002 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000653 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 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 132 DE= 1.82D-12 DEPred=-4.97D-11 R=-3.66D-02 Trust test=-3.66D-02 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.46094257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68180 0.31820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 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0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000016 0.000004 NO Predicted change in Energy=-1.436983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734461 5.275611 7.319861 2 9 0 -1.123715 7.877786 3.771981 3 9 0 3.834766 9.718641 3.963114 4 8 0 3.139280 5.677170 4.877654 5 1 0 3.376045 5.429664 3.957815 6 7 0 5.317167 7.407693 0.969211 7 7 0 4.493992 6.002644 2.518418 8 7 0 4.996585 7.113326 3.109797 9 7 0 2.017311 7.547412 8.471934 10 7 0 -0.449401 9.374782 15.437085 11 6 0 4.706577 6.229374 1.236521 12 6 0 5.477587 7.936968 2.169232 13 6 0 4.934307 7.259643 4.554731 14 6 0 3.530828 6.986901 5.059490 15 6 0 2.381047 8.044354 4.920960 16 6 0 1.044952 7.519997 4.567183 17 6 0 0.091351 8.347387 4.105543 18 6 0 0.283928 9.777850 4.193015 19 6 0 1.559359 10.217593 4.182338 20 6 0 2.589801 9.395659 4.384946 21 6 0 3.040298 7.614702 6.291618 22 6 0 2.291256 6.927537 7.363601 23 6 0 1.091209 5.481701 8.896191 24 6 0 1.333762 6.743503 9.357614 25 6 0 0.942746 7.293561 10.668695 26 6 0 0.246017 6.522717 11.606145 27 6 0 -0.114157 7.052541 12.832153 28 6 0 0.220511 8.374475 13.142541 29 6 0 0.916229 9.154828 12.215208 30 6 0 1.271272 8.614231 10.991315 31 6 0 -0.150242 8.927979 14.412023 32 1 0 4.411124 5.520671 0.476175 33 1 0 5.924899 8.892567 2.399242 34 1 0 0.837909 6.466523 4.696123 35 1 0 -0.579222 10.398164 4.428351 36 1 0 3.647507 8.419839 6.691304 37 1 0 0.581997 4.666737 9.388057 38 1 0 -0.021249 5.496601 11.382657 39 1 0 -0.653690 6.447283 13.551182 40 1 0 1.175437 10.179298 12.456045 41 1 0 1.810121 9.212321 10.267596 42 1 0 5.279399 8.256003 4.810990 43 1 0 5.595638 6.521759 5.015345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246708 0.000000 3 F 5.951432 5.292618 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744582 5.125981 4.313441 0.981540 0.000000 6 N 7.596863 7.039991 4.062198 4.797273 4.075820 7 N 5.585468 6.053611 4.041084 2.739922 1.910490 8 N 5.634119 6.203302 2.977522 2.938953 2.485960 9 N 2.562880 5.662574 5.324174 4.204220 5.168006 10 N 9.352100 11.780083 12.252523 11.749577 12.726808 11 C 6.837409 6.567962 4.513242 4.002399 3.132936 12 C 6.900927 6.793341 3.015167 4.232011 3.728548 13 C 4.671332 6.139578 2.757838 2.414668 2.476552 14 C 3.356296 4.910817 2.959193 1.379046 1.913800 15 C 3.720045 3.692053 2.415368 2.486032 2.958762 16 C 3.618001 2.337407 3.603053 2.806887 3.189799 17 C 4.739985 1.344683 3.989208 4.125056 4.395924 18 C 5.670217 2.401868 3.558765 5.043544 5.340714 19 C 5.856441 3.583570 2.339762 4.857474 5.125916 20 C 5.130315 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874094 3.237231 2.400651 3.214616 22 C 1.743788 5.046260 4.662187 2.909037 3.875535 23 C 1.714952 6.074919 7.057904 4.514581 5.441576 24 C 2.543167 6.206858 6.648841 4.946413 5.920720 25 C 3.989188 7.223312 7.694777 6.401065 7.377735 26 C 4.705632 8.067622 9.028232 7.372823 8.335995 27 C 6.079492 9.153522 10.067866 8.703480 9.673113 28 C 6.767467 9.479507 9.956480 9.170771 10.148325 29 C 6.299385 8.779539 8.771134 8.418775 9.386804 30 C 4.984025 7.641800 7.562197 7.035101 8.002604 31 C 8.196991 10.735971 11.210938 10.596835 11.574255 32 H 7.352593 6.859502 5.487611 4.584222 3.633384 33 H 7.406392 7.252389 2.738020 4.923513 4.573565 34 H 3.017627 2.587214 4.482713 2.439741 2.839420 35 H 6.320958 2.660751 4.490154 6.026352 6.368009 36 H 3.733764 5.619682 3.027371 3.327139 4.060394 37 H 2.444654 6.690337 8.095198 5.282462 6.154372 38 H 4.431440 8.050334 9.367181 7.234405 8.165438 39 H 6.775355 9.894446 11.080571 9.497884 10.455000 40 H 7.123134 9.273405 8.911459 9.030939 9.981063 41 H 4.918592 7.251303 6.640936 6.581446 7.521565 42 H 5.267235 6.497881 2.223773 3.351856 3.512671 43 H 4.666087 6.966668 3.798410 2.601151 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149554 0.000000 10 N 15.698476 14.237290 13.665101 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200647 14.602480 13 C 3.608941 2.433207 1.453658 4.892459 12.324113 14 C 4.483131 2.890241 2.442485 3.774874 11.368319 15 C 4.964118 3.795435 3.314840 3.603980 10.971343 16 C 5.586577 4.289018 4.231401 4.024092 11.127808 17 C 6.166747 5.234505 5.155166 4.838869 11.390865 18 C 6.429934 5.897550 5.521067 5.127242 11.275165 19 C 5.686901 5.398749 4.754086 5.073482 11.463629 20 C 4.801852 4.315370 3.553542 4.521862 11.462415 21 C 5.792669 4.353045 3.768610 2.409317 9.945624 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247503 7.169136 2.303219 7.766135 24 C 9.309886 7.570371 7.251776 1.377656 6.860268 25 C 10.640892 8.983586 8.579221 2.458635 5.385824 26 C 11.817112 10.045026 9.752161 3.743095 4.826383 27 C 13.052005 11.345063 10.983969 4.878480 3.505832 28 C 13.232556 11.694452 11.182903 5.072188 2.591202 29 C 12.202180 10.805758 10.184574 4.219985 3.506254 30 C 10.875090 9.433785 8.845846 2.835835 4.827424 31 C 14.591540 13.099021 12.550821 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195916 33 H 2.149227 3.226973 2.128932 7.345494 14.520661 34 H 5.902494 4.280715 4.497707 4.100738 11.201937 35 H 7.461634 6.978964 6.604421 5.587427 11.056962 36 H 6.046037 4.896156 4.044030 2.566965 9.704909 37 H 10.040500 8.017499 8.055491 3.346295 7.734352 38 H 11.857100 9.960834 9.809825 4.102909 5.626898 39 H 13.959926 12.182702 11.890826 5.843226 3.488354 40 H 12.521305 11.278904 10.552426 4.848579 3.489119 41 H 10.100298 8.806528 8.111314 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954375 12.123725 43 H 4.151341 2.778084 2.083250 5.079803 12.381232 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719887 4.143923 2.696114 1.568245 0.000000 16 C 5.115321 5.056904 3.898079 2.589621 1.478262 17 C 5.832459 5.738404 4.983892 3.819809 2.449376 18 C 6.394714 5.870148 5.300776 4.368356 2.816526 19 C 5.872709 4.960479 4.503156 3.885030 2.437971 20 C 4.941526 3.921285 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617057 2.687348 23 C 8.502967 8.397656 6.064549 4.789325 4.902380 24 C 8.808652 8.382629 6.024782 4.833239 4.740560 25 C 10.211015 9.655031 7.301661 6.185094 5.972341 26 C 11.292110 10.882314 8.499739 7.339219 7.180908 27 C 12.584743 12.072601 9.697711 8.585133 8.354443 28 C 12.902696 12.175458 9.859675 8.844166 8.507132 29 C 11.977337 11.100036 8.855483 7.920880 7.522294 30 C 10.613429 9.796985 7.528768 6.552888 6.197223 31 C 14.299127 13.510755 11.216158 10.236598 9.862479 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054635 4.431412 34 H 5.195351 5.483976 4.174866 2.766701 2.218417 35 H 7.450253 6.917083 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750791 2.174797 2.208852 37 H 9.268308 9.315183 7.001914 5.728460 5.882162 38 H 11.217547 11.003626 8.618957 7.404099 7.349530 39 H 13.432454 13.013858 10.621759 9.482100 9.286603 40 H 12.407601 11.373436 9.224112 8.393348 7.923950 41 H 9.942220 8.981109 6.797816 5.919264 5.502419 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743267 4.084228 3.662961 2.647670 22 C 3.118372 4.179773 4.712352 4.634714 3.879838 23 C 4.785092 5.671171 6.420939 6.698377 6.157611 24 C 4.861541 5.630300 6.081323 6.237281 5.773992 25 C 6.106568 6.701521 6.967076 7.141638 6.827672 26 C 7.154010 7.720905 8.096408 8.395826 8.117440 27 C 8.358935 8.824544 9.067551 9.361491 9.173707 28 C 8.657171 9.037961 9.059111 9.245260 9.129722 29 C 7.821863 8.191401 8.071155 8.128351 8.010734 30 C 6.520587 6.991229 6.967477 7.001138 6.781833 31 C 10.016576 10.325647 10.263475 10.451426 10.405232 32 H 5.662576 6.310553 6.998015 6.627916 5.797520 33 H 5.513420 6.102374 5.985140 4.898271 3.913950 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397460 4.404464 3.726552 2.718502 37 H 5.621054 6.457002 7.293886 7.672467 7.171129 38 H 7.188992 7.816396 8.373361 8.753896 8.425449 39 H 9.205887 9.663622 9.977329 10.338669 10.160366 40 H 8.326047 8.617542 8.320674 8.282698 8.231473 41 H 5.995344 6.455476 6.288848 6.172829 5.936925 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680393 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478682 10.911473 33 H 5.010435 6.458294 8.786860 8.609062 9.785833 34 H 2.952023 3.072489 4.321412 4.695964 6.030472 35 H 4.931568 5.375927 6.850077 6.427573 7.134202 36 H 1.084756 2.125644 4.475359 3.908033 4.940027 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207052 7.351569 43 H 3.058294 4.074052 6.035940 6.088354 7.362435 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643396 12.776004 11.401621 33 H 11.073977 12.194324 12.174849 11.023101 9.775349 34 H 6.935553 8.212480 8.681212 7.985597 6.665575 35 H 8.198832 9.057228 8.981760 8.026046 7.048351 36 H 6.270954 7.330050 7.305122 6.205933 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632112 9.740525 9.747878 8.641041 7.374946 43 H 8.488645 9.694637 9.918461 8.981534 7.667516 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461631 4.166458 0.000000 34 H 10.071441 5.609854 6.085952 0.000000 35 H 10.100455 8.019550 6.977657 4.187812 0.000000 36 H 8.619200 6.900443 4.881781 3.961064 5.186518 37 H 6.628317 9.737199 9.759496 5.031795 7.667880 38 H 4.579088 11.772759 11.295619 6.810920 8.526373 39 H 2.673641 14.052287 13.176609 8.979828 9.941885 40 H 2.673776 13.254801 11.196087 8.609008 8.220134 41 H 4.593491 10.782644 8.885079 6.286963 6.419655 42 H 11.050448 5.198708 2.576512 4.789809 6.249697 43 H 11.273979 4.796802 3.545862 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333618 4.693493 2.450771 0.000000 40 H 6.514527 6.336643 4.950947 4.298020 0.000000 41 H 4.098033 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882453 10.717461 8.887544 43 H 3.194802 6.906396 8.552370 10.579233 9.395732 41 42 43 41 H 0.000000 42 H 6.536435 0.000000 43 H 7.011091 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202532 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409387914 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000028 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2530 1347. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001043 0.000000076 -0.000000574 2 9 0.000000616 0.000001908 -0.000000503 3 9 0.000001268 -0.000000108 0.000000721 4 8 -0.000000448 -0.000000004 -0.000000183 5 1 -0.000000383 0.000000124 -0.000000228 6 7 0.000000910 -0.000000098 0.000000412 7 7 0.000000143 -0.000000027 0.000000118 8 7 0.000000422 -0.000000468 0.000000307 9 7 -0.000000254 -0.000000264 0.000000092 10 7 -0.000000596 -0.000000619 -0.000000098 11 6 0.000000361 0.000000030 0.000000187 12 6 0.000000803 -0.000000373 0.000000718 13 6 0.000000243 -0.000000671 0.000000299 14 6 0.000000195 -0.000000104 0.000000101 15 6 0.000000384 0.000000250 0.000000087 16 6 0.000000377 0.000000892 -0.000000173 17 6 0.000000758 0.000001383 -0.000000181 18 6 0.000001274 0.000001229 0.000000094 19 6 0.000001569 0.000000760 0.000000417 20 6 0.000001183 0.000000316 0.000000436 21 6 0.000000120 -0.000000224 0.000000139 22 6 -0.000000389 -0.000000175 -0.000000086 23 6 -0.000001227 0.000000096 -0.000000578 24 6 -0.000000658 -0.000000100 -0.000000307 25 6 -0.000000735 -0.000000234 -0.000000261 26 6 -0.000001146 -0.000000128 -0.000000553 27 6 -0.000001166 -0.000000424 -0.000000515 28 6 -0.000000627 -0.000000448 -0.000000240 29 6 -0.000000168 -0.000000443 -0.000000047 30 6 -0.000000279 -0.000000455 0.000000002 31 6 -0.000000815 -0.000000398 0.000000156 32 1 0.000000225 0.000000314 -0.000000050 33 1 0.000001250 -0.000000622 0.000000841 34 1 -0.000000096 0.000000952 -0.000000430 35 1 0.000001500 0.000001585 0.000000069 36 1 0.000000359 -0.000000543 0.000000387 37 1 -0.000001554 0.000000163 -0.000000825 38 1 -0.000001516 0.000000021 -0.000000729 39 1 -0.000001493 -0.000000165 -0.000000621 40 1 0.000000118 -0.000000641 0.000000354 41 1 0.000000061 -0.000000503 0.000000258 42 1 0.000000597 -0.000000860 0.000000638 43 1 -0.000000141 -0.000000999 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000062 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 133 DE= 2.14D-11 DEPred=-1.44D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.97938335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17810 0.82190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 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-0.00000 -0.00000 0.00015 D91 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D92 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14142 D93 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000033 0.000004 NO Predicted change in Energy=-2.192649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734401 5.275633 7.319842 2 9 0 -1.123709 7.877766 3.771910 3 9 0 3.834758 9.718647 3.963120 4 8 0 3.139277 5.677175 4.877661 5 1 0 3.376054 5.429666 3.957826 6 7 0 5.317191 7.407689 0.969232 7 7 0 4.494018 6.002639 2.518439 8 7 0 4.996595 7.113329 3.109817 9 7 0 2.017294 7.547419 8.471934 10 7 0 -0.449327 9.374757 15.437126 11 6 0 4.706611 6.229364 1.236543 12 6 0 5.477594 7.936972 2.169252 13 6 0 4.934301 7.259654 4.554749 14 6 0 3.530817 6.986909 5.059495 15 6 0 2.381033 8.044356 4.920946 16 6 0 1.044946 7.519991 4.567150 17 6 0 0.091348 8.347374 4.105491 18 6 0 0.283917 9.777838 4.192959 19 6 0 1.559346 10.217589 4.182302 20 6 0 2.589788 9.395660 4.384931 21 6 0 3.040270 7.614714 6.291614 22 6 0 2.291224 6.927550 7.363594 23 6 0 1.091160 5.481720 8.896176 24 6 0 1.333737 6.743513 9.357610 25 6 0 0.942740 7.293564 10.668700 26 6 0 0.246018 6.522718 11.606153 27 6 0 -0.114136 7.052535 12.832170 28 6 0 0.220545 8.374464 13.142564 29 6 0 0.916257 9.154819 12.215228 30 6 0 1.271281 8.614229 10.991326 31 6 0 -0.150186 8.927960 14.412056 32 1 0 4.411172 5.520655 0.476199 33 1 0 5.924895 8.892577 2.399260 34 1 0 0.837906 6.466516 4.696091 35 1 0 -0.579241 10.398149 4.428276 36 1 0 3.647470 8.419856 6.691302 37 1 0 0.581938 4.666759 9.388038 38 1 0 -0.021257 5.496605 11.382661 39 1 0 -0.653664 6.447275 13.551202 40 1 0 1.175477 10.179285 12.456070 41 1 0 1.810125 9.212320 10.267605 42 1 0 5.279387 8.256016 4.811007 43 1 0 5.595629 6.521773 5.015374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246686 0.000000 3 F 5.951425 5.292618 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125975 4.313444 0.981540 0.000000 6 N 7.596861 7.039969 4.062204 4.797271 4.075817 7 N 5.585471 6.053606 4.041094 2.739923 1.910491 8 N 5.634123 6.203293 2.977528 2.938952 2.485960 9 N 2.562880 5.662619 5.324172 4.204219 5.168005 10 N 9.352100 11.780197 12.252528 11.749574 12.726807 11 C 6.837409 6.567948 4.513252 4.002398 3.132935 12 C 6.900928 6.793322 3.015169 4.232008 3.728546 13 C 4.671342 6.139575 2.757837 2.414668 2.476552 14 C 3.356299 4.910816 2.959191 1.379047 1.913800 15 C 3.720035 3.692052 2.415368 2.486031 2.958762 16 C 3.617984 2.337407 3.603053 2.806886 3.189796 17 C 4.739966 1.344683 3.989208 4.125055 4.395921 18 C 5.670199 2.401868 3.558765 5.043544 5.340712 19 C 5.856426 3.583570 2.339762 4.857475 5.125917 20 C 5.130303 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874098 3.237226 2.400650 3.214616 22 C 1.743788 5.046273 4.662182 2.909037 3.875535 23 C 1.714952 6.074931 7.057898 4.514582 5.441576 24 C 2.543167 6.206901 6.648838 4.946412 5.920719 25 C 3.989188 7.223380 7.694777 6.401063 7.377734 26 C 4.705632 8.067694 9.028232 7.372822 8.335994 27 C 6.079492 9.153609 10.067868 8.703478 9.673113 28 C 6.767466 9.479604 9.956483 9.170768 10.148324 29 C 6.299385 8.779633 8.771137 8.418772 9.386803 30 C 4.984025 7.641880 7.562198 7.035098 8.002602 31 C 8.196991 10.736078 11.210942 10.596832 11.574254 32 H 7.352591 6.859490 5.487624 4.584222 3.633384 33 H 7.406392 7.252367 2.738014 4.923509 4.573562 34 H 3.017611 2.587213 4.482714 2.439740 2.839417 35 H 6.320939 2.660751 4.490154 6.026352 6.368007 36 H 3.733769 5.619685 3.027361 3.327139 4.060394 37 H 2.444654 6.690343 8.095192 5.282464 6.154373 38 H 4.431440 8.050395 9.367181 7.234404 8.165438 39 H 6.775356 9.894534 11.080574 9.497882 10.454999 40 H 7.123134 9.273504 8.911462 9.030935 9.981061 41 H 4.918592 7.251377 6.640936 6.581443 7.521563 42 H 5.267244 6.497880 2.223771 3.351856 3.512670 43 H 4.666103 6.966665 3.798408 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630581 6.149550 0.000000 10 N 15.698473 14.237285 13.665089 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200641 14.602469 13 C 3.608941 2.433206 1.453658 4.892451 12.324091 14 C 4.483128 2.890243 2.442484 3.774873 11.368315 15 C 4.964113 3.795438 3.314840 3.603993 10.971369 16 C 5.586565 4.289018 4.231397 4.024121 11.127865 17 C 6.166730 5.234503 5.155160 4.838907 11.390953 18 C 6.429920 5.897550 5.521063 5.127279 11.275256 19 C 5.686893 5.398754 4.754086 5.073506 11.463690 20 C 4.801849 4.315377 3.553543 4.521873 11.462446 21 C 5.792666 4.353047 3.768610 2.409316 9.945623 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309883 7.570371 7.251772 1.377656 6.860268 25 C 10.640889 8.983585 8.579215 2.458635 5.385824 26 C 11.817109 10.045025 9.752155 3.743095 4.826384 27 C 13.052002 11.345061 10.983962 4.878479 3.505833 28 C 13.232553 11.694449 11.182894 5.072188 2.591202 29 C 12.202177 10.805754 10.184564 4.219985 3.506254 30 C 10.875087 9.433783 8.845838 2.835835 4.827424 31 C 14.591537 13.099017 12.550810 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195922 33 H 2.149227 3.226973 2.128932 7.345486 14.520646 34 H 5.902481 4.280713 4.497702 4.100767 11.201994 35 H 7.461619 6.978965 6.604417 5.587471 11.057079 36 H 6.046035 4.896158 4.044031 2.566957 9.704896 37 H 10.040499 8.017501 8.055492 3.346295 7.734353 38 H 11.857098 9.960834 9.809821 4.102908 5.626899 39 H 13.959924 12.182700 11.890819 5.843226 3.488354 40 H 12.521302 11.278900 10.552416 4.848579 3.489118 41 H 10.100294 8.806526 8.111305 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954367 12.123702 43 H 4.151342 2.778080 2.083249 5.079788 12.381192 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719887 4.143917 2.696115 1.568246 0.000000 16 C 5.115315 5.056893 3.898078 2.589621 1.478262 17 C 5.832450 5.738388 4.983890 3.819809 2.449376 18 C 6.394708 5.870133 5.300775 4.368356 2.816526 19 C 5.872708 4.960469 4.503156 3.885030 2.437972 20 C 4.941529 3.921279 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176818 3.871144 2.617058 2.687350 23 C 8.502967 8.397654 6.064550 4.789327 4.902380 24 C 8.808652 8.382624 6.024776 4.833239 4.740570 25 C 10.211015 9.655024 7.301650 6.185092 5.972357 26 C 11.292111 10.882308 8.499728 7.339218 7.180924 27 C 12.584744 12.072593 9.697696 8.585131 8.354462 28 C 12.902696 12.175449 9.859658 8.844163 8.507155 29 C 11.977337 11.100027 8.855465 7.920876 7.522317 30 C 10.613429 9.796977 7.528753 6.552885 6.197243 31 C 14.299127 13.510745 11.216138 10.236595 9.862505 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054630 4.431404 34 H 5.195343 5.483964 4.174864 2.766702 2.218417 35 H 7.450246 6.917069 6.345494 5.378437 3.813960 36 H 5.972808 4.902191 2.750793 2.174797 2.208852 37 H 9.268308 9.315182 7.001917 5.728461 5.882160 38 H 11.217548 11.003621 8.618948 7.404098 7.349544 39 H 13.432455 13.013851 10.621745 9.482098 9.286623 40 H 12.407601 11.373426 9.224092 8.393344 7.923975 41 H 9.942220 8.981101 6.797801 5.919261 5.502439 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084231 3.662962 2.647668 22 C 3.118380 4.179784 4.712361 4.634719 3.879838 23 C 4.785098 5.671179 6.420944 6.698378 6.157609 24 C 4.861566 5.630334 6.081354 6.237300 5.774001 25 C 6.106605 6.701574 6.967128 7.141672 6.827688 26 C 7.154049 7.720961 8.096462 8.395860 8.117457 27 C 8.358980 8.824611 9.067617 9.361534 9.173728 28 C 8.657222 9.038037 9.059189 9.245312 9.129747 29 C 7.821913 8.191477 8.071233 8.128404 8.010760 30 C 6.520631 6.991293 6.967544 7.001182 6.781855 31 C 10.016631 10.325730 10.263561 10.451484 10.405260 32 H 5.662571 6.310546 6.998011 6.627919 5.797525 33 H 5.513405 6.102355 5.985121 4.898256 3.913939 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397463 4.404466 3.726552 2.718499 37 H 5.621056 6.457005 7.293887 7.672465 7.171126 38 H 7.189025 7.816443 8.373404 8.753923 8.425462 39 H 9.205932 9.663689 9.977395 10.338712 10.160388 40 H 8.326100 8.617622 8.320759 8.282757 8.231502 41 H 5.995387 6.455538 6.288914 6.172873 5.936947 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911476 33 H 5.010430 6.458290 8.786857 8.609055 9.785823 34 H 2.952026 3.072500 4.321421 4.695991 6.030510 35 H 4.931572 5.375939 6.850084 6.427611 7.134267 36 H 1.084756 2.125642 4.475358 3.908027 4.940019 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207045 7.351556 43 H 3.058295 4.074051 6.035941 6.088342 7.362413 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247456 13.643401 12.776009 11.401624 33 H 11.073968 12.194313 12.174836 11.023087 9.775337 34 H 6.935593 8.212526 8.681262 7.985646 6.665619 35 H 8.198899 9.057312 8.981858 8.026146 7.048435 36 H 6.270946 7.330041 7.305111 6.205921 4.916733 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632099 9.740509 9.747859 8.641021 7.374929 43 H 8.488623 9.694608 9.918428 8.981501 7.667488 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461617 4.166459 0.000000 34 H 10.071495 5.609846 6.085939 0.000000 35 H 10.100565 8.019545 6.977639 4.187812 0.000000 36 H 8.619188 6.900444 4.881778 3.961067 5.186523 37 H 6.628318 9.737199 9.759495 5.031800 7.667881 38 H 4.579088 11.772762 11.295611 6.810955 8.526427 39 H 2.673641 14.052292 13.176598 8.979874 9.941968 40 H 2.673776 13.254806 11.196072 8.609058 8.220244 41 H 4.593491 10.782647 8.885067 6.287004 6.419737 42 H 11.050426 5.198708 2.576512 4.789809 6.249700 43 H 11.273942 4.796800 3.545867 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333609 4.693493 2.450771 0.000000 40 H 6.514514 6.336644 4.950947 4.298020 0.000000 41 H 4.098021 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476497 8.882444 10.717446 8.887521 43 H 3.194805 6.906401 8.552352 10.579205 9.395696 41 42 43 41 H 0.000000 42 H 6.536417 0.000000 43 H 7.011064 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202518 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4400270789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000037 0.000020 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3309 1211. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000074 -0.000000486 2 9 0.000000662 0.000001913 -0.000000449 3 9 0.000001254 -0.000000117 0.000000712 4 8 -0.000000439 0.000000022 -0.000000225 5 1 -0.000000376 0.000000092 -0.000000194 6 7 0.000000890 -0.000000079 0.000000412 7 7 0.000000098 -0.000000049 0.000000056 8 7 0.000000363 -0.000000392 0.000000271 9 7 -0.000000333 -0.000000250 -0.000000102 10 7 -0.000000649 -0.000000669 -0.000000254 11 6 0.000000342 0.000000049 0.000000233 12 6 0.000000946 -0.000000478 0.000000674 13 6 0.000000252 -0.000000662 0.000000408 14 6 -0.000000016 -0.000000303 0.000000094 15 6 0.000000676 0.000000450 0.000000129 16 6 0.000000297 0.000000916 -0.000000216 17 6 0.000000654 0.000001410 -0.000000225 18 6 0.000001360 0.000001229 0.000000145 19 6 0.000001552 0.000000682 0.000000424 20 6 0.000001071 0.000000382 0.000000316 21 6 0.000000130 -0.000000247 0.000000172 22 6 -0.000000274 -0.000000093 -0.000000079 23 6 -0.000001109 0.000000047 -0.000000556 24 6 -0.000000742 -0.000000159 -0.000000290 25 6 -0.000000713 -0.000000234 -0.000000249 26 6 -0.000001160 -0.000000139 -0.000000531 27 6 -0.000001172 -0.000000232 -0.000000472 28 6 -0.000000707 -0.000000463 -0.000000198 29 6 -0.000000210 -0.000000498 0.000000086 30 6 -0.000000248 -0.000000456 0.000000046 31 6 -0.000000691 -0.000000406 0.000000122 32 1 0.000000201 0.000000358 -0.000000052 33 1 0.000001239 -0.000000624 0.000000848 34 1 -0.000000105 0.000000882 -0.000000418 35 1 0.000001514 0.000001586 0.000000115 36 1 0.000000359 -0.000000558 0.000000400 37 1 -0.000001571 0.000000151 -0.000000820 38 1 -0.000001565 0.000000004 -0.000000752 39 1 -0.000001537 -0.000000155 -0.000000674 40 1 0.000000135 -0.000000663 0.000000338 41 1 0.000000113 -0.000000497 0.000000260 42 1 0.000000602 -0.000000829 0.000000626 43 1 -0.000000107 -0.000000998 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000032 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 134 DE= -5.23D-11 DEPred=-2.19D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.89567098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83158 0.16842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.249961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734437 5.275619 7.319854 2 9 0 -1.123711 7.877788 3.771954 3 9 0 3.834769 9.718643 3.963121 4 8 0 3.139276 5.677171 4.877655 5 1 0 3.376046 5.429664 3.957818 6 7 0 5.317173 7.407691 0.969218 7 7 0 4.494000 6.002640 2.518425 8 7 0 4.996588 7.113324 3.109804 9 7 0 2.017305 7.547413 8.471934 10 7 0 -0.449378 9.374773 15.437099 11 6 0 4.706587 6.229369 1.236528 12 6 0 5.477587 7.936967 2.169239 13 6 0 4.934305 7.259643 4.554738 14 6 0 3.530823 6.986902 5.059492 15 6 0 2.381043 8.044356 4.920956 16 6 0 1.044950 7.519999 4.567171 17 6 0 0.091352 8.347389 4.105524 18 6 0 0.283930 9.777851 4.192996 19 6 0 1.559361 10.217595 4.182326 20 6 0 2.589801 9.395660 4.384943 21 6 0 3.040289 7.614705 6.291617 22 6 0 2.291244 6.927541 7.363599 23 6 0 1.091189 5.481708 8.896185 24 6 0 1.333753 6.743506 9.357612 25 6 0 0.942743 7.293561 10.668696 26 6 0 0.246030 6.522712 11.606154 27 6 0 -0.114137 7.052534 12.832165 28 6 0 0.220522 8.374471 13.142549 29 6 0 0.916226 9.154829 12.215209 30 6 0 1.271262 8.614234 10.991313 31 6 0 -0.150224 8.927972 14.412034 32 1 0 4.411139 5.520664 0.476183 33 1 0 5.924895 8.892569 2.399249 34 1 0 0.837907 6.466525 4.696112 35 1 0 -0.579223 10.398166 4.428324 36 1 0 3.647496 8.419842 6.691305 37 1 0 0.581972 4.666746 9.388049 38 1 0 -0.021228 5.496593 11.382669 39 1 0 -0.653659 6.447271 13.551199 40 1 0 1.175427 10.179302 12.456043 41 1 0 1.810100 9.212328 10.267589 42 1 0 5.279397 8.256003 4.810997 43 1 0 5.595633 6.521758 5.015354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313443 0.981540 0.000000 6 N 7.596861 7.039979 4.062201 4.797272 4.075818 7 N 5.585469 6.053610 4.041090 2.739923 1.910491 8 N 5.634120 6.203297 2.977525 2.938952 2.485959 9 N 2.562880 5.662591 5.324172 4.204220 5.168006 10 N 9.352100 11.780123 12.252523 11.749576 12.726808 11 C 6.837409 6.567955 4.513248 4.002398 3.132935 12 C 6.900926 6.793330 3.015167 4.232009 3.728547 13 C 4.671335 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910816 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617996 2.337407 3.603054 2.806887 3.189799 17 C 4.739980 1.344683 3.989208 4.125056 4.395923 18 C 5.670212 2.401868 3.558765 5.043544 5.340713 19 C 5.856437 3.583570 2.339762 4.857474 5.125917 20 C 5.130311 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514581 5.441576 24 C 2.543167 6.206875 6.648838 4.946412 5.920719 25 C 3.989188 7.223338 7.694775 6.401065 7.377734 26 C 4.705632 8.067658 9.028232 7.372822 8.335994 27 C 6.079492 9.153562 10.067866 8.703479 9.673113 28 C 6.767467 9.479541 9.956478 9.170770 10.148325 29 C 6.299385 8.779564 8.771131 8.418774 9.386804 30 C 4.984025 7.641819 7.562193 7.035100 8.002603 31 C 8.196991 10.736008 11.210937 10.596834 11.574255 32 H 7.352592 6.859497 5.487619 4.584222 3.633384 33 H 7.406390 7.252375 2.738015 4.923510 4.573563 34 H 3.017622 2.587214 4.482714 2.439741 2.839420 35 H 6.320954 2.660751 4.490154 6.026352 6.368009 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282462 6.154372 38 H 4.431440 8.050375 9.367182 7.234404 8.165437 39 H 6.775355 9.894492 11.080573 9.497882 10.454999 40 H 7.123134 9.273425 8.911455 9.030938 9.981062 41 H 4.918592 7.251311 6.640930 6.581446 7.521565 42 H 5.267238 6.497880 2.223771 3.351856 3.512670 43 H 4.666093 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149553 0.000000 10 N 15.698474 14.237289 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433207 1.453658 4.892456 12.324106 14 C 4.483129 2.890243 2.442484 3.774874 11.368318 15 C 4.964114 3.795437 3.314839 3.603984 10.971352 16 C 5.586570 4.289019 4.231399 4.024102 11.127827 17 C 6.166737 5.234505 5.155163 4.838883 11.390895 18 C 6.429925 5.897551 5.521064 5.127256 11.275197 19 C 5.686895 5.398752 4.754085 5.073491 11.463650 20 C 4.801850 4.315374 3.553542 4.521866 11.462425 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983587 8.579219 2.458635 5.385824 26 C 11.817110 10.045026 9.752158 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878480 3.505833 28 C 13.232555 11.694452 11.182900 5.072188 2.591202 29 C 12.202178 10.805758 10.184572 4.219985 3.506254 30 C 10.875088 9.433785 8.845845 2.835835 4.827425 31 C 14.591539 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345489 14.520655 34 H 5.902487 4.280716 4.497705 4.100748 11.201956 35 H 7.461624 6.978965 6.604418 5.587444 11.057003 36 H 6.046036 4.896158 4.044030 2.566963 9.704905 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809821 4.102908 5.626899 39 H 13.959925 12.182701 11.890822 5.843226 3.488354 40 H 12.521303 11.278904 10.552425 4.848579 3.489119 41 H 10.100296 8.806529 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123718 43 H 4.151342 2.778081 2.083249 5.079798 12.381220 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696114 1.568246 0.000000 16 C 5.115319 5.056897 3.898078 2.589621 1.478262 17 C 5.832455 5.738395 4.983891 3.819809 2.449376 18 C 6.394710 5.870138 5.300775 4.368356 2.816526 19 C 5.872708 4.960472 4.503156 3.885030 2.437971 20 C 4.941528 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655027 7.301658 6.185093 5.972346 26 C 11.292110 10.882310 8.499733 7.339218 7.180916 27 C 12.584743 12.072597 9.697704 8.585132 8.354452 28 C 12.902696 12.175454 9.859670 8.844165 8.507139 29 C 11.977337 11.100033 8.855480 7.920879 7.522299 30 C 10.613429 9.796982 7.528765 6.552888 6.197227 31 C 14.299127 13.510751 11.216152 10.236597 9.862488 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195348 5.483970 4.174865 2.766702 2.218418 35 H 7.450249 6.917074 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003622 8.618950 7.404098 7.349540 39 H 13.432455 13.013854 10.621751 9.482098 9.286614 40 H 12.407601 11.373433 9.224109 8.393347 7.923954 41 H 9.942220 8.981107 6.797816 5.919264 5.502420 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118375 4.179778 4.712356 4.634717 3.879838 23 C 4.785095 5.671176 6.420943 6.698379 6.157611 24 C 4.861551 5.630313 6.081336 6.237289 5.773995 25 C 6.106581 6.701541 6.967096 7.141651 6.827677 26 C 7.154030 7.720934 8.096437 8.395845 8.117450 27 C 8.358955 8.824575 9.067583 9.361512 9.173717 28 C 8.657188 9.037988 9.059139 9.245279 9.129730 29 C 7.821875 8.191421 8.071175 8.128364 8.010739 30 C 6.520596 6.991244 6.967493 7.001148 6.781836 31 C 10.016595 10.325676 10.263505 10.451447 10.405241 32 H 5.662574 6.310550 6.998014 6.627918 5.797523 33 H 5.513410 6.102362 5.985127 4.898260 3.913941 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404465 3.726553 2.718501 37 H 5.621056 6.457004 7.293888 7.672468 7.171128 38 H 7.189014 7.816428 8.373392 8.753917 8.425460 39 H 9.205910 9.663657 9.977365 10.338693 10.160378 40 H 8.326057 8.617557 8.320690 8.282709 8.231477 41 H 5.995348 6.455483 6.288855 6.172832 5.936924 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786858 8.609058 9.785828 34 H 2.952024 3.072493 4.321416 4.695974 6.030485 35 H 4.931570 5.375933 6.850082 6.427589 7.134228 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207050 7.351564 43 H 3.058295 4.074052 6.035940 6.088350 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643398 12.776006 11.401622 33 H 11.073971 12.194318 12.174843 11.023096 9.775344 34 H 6.935572 8.212500 8.681228 7.985609 6.665585 35 H 8.198868 9.057268 8.981796 8.026073 7.048372 36 H 6.270950 7.330046 7.305119 6.205930 4.916742 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632105 9.740518 9.747872 8.641037 7.374943 43 H 8.488634 9.694624 9.918451 8.981528 7.667511 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166458 0.000000 34 H 10.071459 5.609852 6.085944 0.000000 35 H 10.100495 8.019548 6.977644 4.187812 0.000000 36 H 8.619196 6.900443 4.881779 3.961065 5.186521 37 H 6.628318 9.737199 9.759494 5.031797 7.667883 38 H 4.579089 11.772761 11.295613 6.810942 8.526412 39 H 2.673642 14.052289 13.176602 8.979851 9.941930 40 H 2.673776 13.254802 11.196082 8.609017 8.220157 41 H 4.593491 10.782644 8.885075 6.286967 6.419665 42 H 11.050441 5.198708 2.576512 4.789809 6.249698 43 H 11.273968 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634291 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514525 6.336644 4.950947 4.298020 0.000000 41 H 4.098032 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882446 10.717453 8.887540 43 H 3.194804 6.906398 8.552356 10.579218 9.395728 41 42 43 41 H 0.000000 42 H 6.536434 0.000000 43 H 7.011091 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406315870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000014 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2241 180. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000170 -0.000000550 2 9 0.000000475 0.000001870 -0.000000541 3 9 0.000001395 -0.000000058 0.000000647 4 8 -0.000000414 0.000000031 -0.000000177 5 1 -0.000000383 0.000000060 -0.000000258 6 7 0.000000886 -0.000000174 0.000000562 7 7 0.000000036 -0.000000160 0.000000060 8 7 0.000000452 -0.000000375 0.000000452 9 7 -0.000000138 -0.000000272 -0.000000041 10 7 -0.000000640 -0.000000543 0.000000087 11 6 0.000000428 0.000000112 0.000000058 12 6 0.000000871 -0.000000333 0.000000481 13 6 0.000000218 -0.000000646 0.000000421 14 6 0.000000056 -0.000000092 0.000000148 15 6 0.000000262 0.000000155 0.000000103 16 6 0.000000430 0.000000906 -0.000000155 17 6 0.000001047 0.000001317 -0.000000089 18 6 0.000001185 0.000001264 0.000000071 19 6 0.000001409 0.000000944 0.000000347 20 6 0.000001218 0.000000110 0.000000593 21 6 0.000000079 -0.000000234 0.000000113 22 6 -0.000000370 -0.000000144 -0.000000170 23 6 -0.000001217 0.000000003 -0.000000602 24 6 -0.000000750 -0.000000101 -0.000000264 25 6 -0.000000741 -0.000000229 -0.000000248 26 6 -0.000001239 -0.000000126 -0.000000486 27 6 -0.000001168 -0.000000157 -0.000000463 28 6 -0.000000671 -0.000000384 -0.000000103 29 6 -0.000000238 -0.000000592 0.000000174 30 6 -0.000000229 -0.000000393 0.000000086 31 6 -0.000000648 -0.000000647 -0.000000409 32 1 0.000000230 0.000000325 -0.000000012 33 1 0.000001235 -0.000000640 0.000000862 34 1 -0.000000076 0.000001072 -0.000000447 35 1 0.000001530 0.000001564 0.000000075 36 1 0.000000360 -0.000000561 0.000000388 37 1 -0.000001573 0.000000145 -0.000000801 38 1 -0.000001581 0.000000023 -0.000000774 39 1 -0.000001533 -0.000000142 -0.000000692 40 1 0.000000182 -0.000000699 0.000000349 41 1 0.000000131 -0.000000516 0.000000256 42 1 0.000000604 -0.000000847 0.000000624 43 1 -0.000000119 -0.000001008 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000657 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 0.000000074 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 135 DE= -3.64D-12 DEPred=-6.25D-12 R= 5.82D-01 Trust test= 5.82D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.40327015D-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= 7.02806418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012209 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 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A26 2.03154 0.00000 0.00000 -0.00000 -0.00000 2.03154 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A31 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08299 -0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 A38 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 0.00000 0.00000 0.00000 0.00000 2.17186 A40 2.12748 -0.00000 0.00000 0.00000 0.00000 2.12748 A41 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A43 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 -0.00000 0.00000 0.00000 0.00000 2.14631 A47 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 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-0.00000 -0.00000 -2.56365 D41 2.45020 0.00000 0.00000 -0.00000 -0.00000 2.45019 D42 -0.07544 0.00000 0.00000 -0.00000 -0.00000 -0.07544 D43 0.10062 -0.00000 0.00000 0.00001 0.00001 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 0.00001 0.00001 -2.36191 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85201 D48 0.30403 0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32272 D52 -0.80443 0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02924 D54 3.04149 -0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 -0.00000 0.00000 0.00000 0.00000 1.18966 D58 -2.08127 -0.00000 0.00000 -0.00000 -0.00000 -2.08128 D59 -0.21534 -0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 0.00000 0.00000 2.92291 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 -0.00000 0.00000 -0.00001 -0.00001 2.76796 D74 -0.23982 0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09037 -0.00000 0.00000 -0.00005 -0.00005 -0.09042 D76 3.02406 -0.00000 0.00000 -0.00005 -0.00005 3.02401 D77 1.24878 -0.00000 0.00000 -0.00004 -0.00004 1.24874 D78 -1.91997 -0.00000 0.00000 -0.00004 -0.00004 -1.92002 D79 -2.68707 -0.00000 0.00000 -0.00004 -0.00004 -2.68711 D80 0.42736 -0.00000 0.00000 -0.00004 -0.00004 0.42732 D81 0.00529 0.00000 0.00000 -0.00000 -0.00000 0.00529 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13556 D83 3.13987 -0.00000 0.00000 -0.00002 -0.00002 3.13985 D84 -0.00099 0.00000 0.00000 -0.00001 -0.00001 -0.00100 D85 3.14031 -0.00000 0.00000 -0.00016 -0.00016 3.14015 D86 -0.00129 -0.00000 0.00000 -0.00016 -0.00016 -0.00146 D87 -0.00204 -0.00000 0.00000 -0.00017 -0.00017 -0.00222 D88 3.13954 -0.00000 0.00000 -0.00018 -0.00018 3.13936 D89 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D90 0.00016 -0.00000 0.00000 -0.00002 -0.00002 0.00013 D91 0.00006 -0.00000 0.00000 -0.00001 -0.00001 0.00005 D92 -3.14142 -0.00000 0.00000 -0.00002 -0.00002 -3.14144 D93 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140 D94 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D95 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D96 -3.14150 -0.00000 0.00000 0.00001 0.00001 -3.14149 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14128 -0.00000 0.00000 0.00001 0.00001 3.14130 D100 -0.00021 -0.00000 0.00000 0.00001 0.00001 -0.00020 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 0.00000 0.00001 0.00001 -3.14157 D104 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000694 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-9.762487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734399 5.275648 7.319844 2 9 0 -1.123722 7.877655 3.771856 3 9 0 3.834695 9.718663 3.963091 4 8 0 3.139307 5.677186 4.877679 5 1 0 3.376096 5.429668 3.957849 6 7 0 5.317219 7.407697 0.969247 7 7 0 4.494059 6.002652 2.518466 8 7 0 4.996606 7.113362 3.109833 9 7 0 2.017275 7.547438 8.471931 10 7 0 -0.449238 9.374731 15.437172 11 6 0 4.706662 6.229363 1.236569 12 6 0 5.477599 7.937001 2.169261 13 6 0 4.934294 7.259706 4.554763 14 6 0 3.530813 6.986932 5.059499 15 6 0 2.381003 8.044348 4.920928 16 6 0 1.044933 7.519946 4.567125 17 6 0 0.091319 8.347299 4.105445 18 6 0 0.283850 9.777769 4.192897 19 6 0 1.559269 10.217551 4.182249 20 6 0 2.589730 9.395651 4.384898 21 6 0 3.040240 7.614740 6.291606 22 6 0 2.291205 6.927570 7.363590 23 6 0 1.091159 5.481732 8.896179 24 6 0 1.333726 6.743528 9.357609 25 6 0 0.942738 7.293575 10.668703 26 6 0 0.245864 6.522782 11.606089 27 6 0 -0.114267 7.052589 12.832116 28 6 0 0.220587 8.374456 13.142588 29 6 0 0.916444 9.154761 12.215319 30 6 0 1.271444 8.614180 10.991406 31 6 0 -0.150118 8.927941 14.412093 32 1 0 4.411246 5.520635 0.476232 33 1 0 5.924877 8.892618 2.399261 34 1 0 0.837919 6.466467 4.696076 35 1 0 -0.579326 10.398061 4.428197 36 1 0 3.647418 8.419901 6.691290 37 1 0 0.581959 4.666763 9.388049 38 1 0 -0.021556 5.496721 11.382530 39 1 0 -0.653912 6.447371 13.551095 40 1 0 1.175795 10.179179 12.456221 41 1 0 1.810401 9.212231 10.267735 42 1 0 5.279352 8.256081 4.811009 43 1 0 5.595637 6.521850 5.015405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246667 0.000000 3 F 5.951421 5.292615 0.000000 4 O 2.845904 4.923244 4.201616 0.000000 5 H 3.744583 5.125973 4.313446 0.981540 0.000000 6 N 7.596862 7.039972 4.062209 4.797271 4.075819 7 N 5.585471 6.053602 4.041093 2.739921 1.910491 8 N 5.634126 6.203293 2.977529 2.938952 2.485962 9 N 2.562880 5.662650 5.324178 4.204217 5.168005 10 N 9.352100 11.780313 12.252547 11.749570 12.726804 11 C 6.837408 6.567947 4.513254 4.002397 3.132935 12 C 6.900931 6.793325 3.015175 4.232009 3.728549 13 C 4.671347 6.139574 2.757837 2.414668 2.476555 14 C 3.356301 4.910815 2.959191 1.379047 1.913802 15 C 3.720026 3.692053 2.415368 2.486032 2.958764 16 C 3.617969 2.337407 3.603052 2.806887 3.189796 17 C 4.739948 1.344683 3.989206 4.125055 4.395920 18 C 5.670184 2.401868 3.558764 5.043545 5.340713 19 C 5.856414 3.583570 2.339762 4.857475 5.125918 20 C 5.130295 4.058307 1.353586 3.791023 4.065681 21 C 2.869468 4.874100 3.237226 2.400650 3.214617 22 C 1.743788 5.046280 4.662184 2.909037 3.875535 23 C 1.714952 6.074935 7.057899 4.514582 5.441576 24 C 2.543167 6.206926 6.648842 4.946411 5.920719 25 C 3.989188 7.223428 7.694785 6.401062 7.377733 26 C 4.705632 8.067630 9.028221 7.372824 8.335995 27 C 6.079493 9.153581 10.067863 8.703479 9.673113 28 C 6.767466 9.479694 9.956498 9.170764 10.148322 29 C 6.299384 8.779826 8.771171 8.418765 9.386799 30 C 4.984024 7.642067 7.562232 7.035091 8.002599 31 C 8.196990 10.736183 11.210960 10.596828 11.574252 32 H 7.352588 6.859487 5.487625 4.584220 3.633382 33 H 7.406397 7.252373 2.738024 4.923511 4.573565 34 H 3.017596 2.587213 4.482712 2.439740 2.839414 35 H 6.320922 2.660750 4.490154 6.026353 6.368007 36 H 3.733771 5.619689 3.027363 3.327138 4.060395 37 H 2.444654 6.690351 8.095193 5.282464 6.154372 38 H 4.431441 8.050216 9.367152 7.234411 8.165441 39 H 6.775357 9.894440 11.080558 9.497886 10.455001 40 H 7.123133 9.273779 8.911514 9.030926 9.981057 41 H 4.918590 7.251662 6.640992 6.581431 7.521558 42 H 5.267250 6.497877 2.223769 3.351856 3.512673 43 H 4.666114 6.966664 3.798407 2.601150 2.690287 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630578 6.149547 0.000000 10 N 15.698475 14.237277 13.665075 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431584 12 C 1.321332 2.197953 1.339556 7.200642 14.602463 13 C 3.608941 2.433207 1.453658 4.892443 12.324065 14 C 4.483130 2.890242 2.442485 3.774872 11.368311 15 C 4.964119 3.795438 3.314842 3.604003 10.971398 16 C 5.586569 4.289016 4.231398 4.024141 11.127924 17 C 6.166735 5.234500 5.155161 4.838934 11.391043 18 C 6.429927 5.897549 5.521065 5.127306 11.275353 19 C 5.686902 5.398754 4.754089 5.073524 11.463758 20 C 4.801857 4.315377 3.553546 4.521884 11.462484 21 C 5.792669 4.353045 3.768611 2.409316 9.945622 22 C 7.090480 5.402154 5.044617 1.299112 8.870250 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570368 7.251770 1.377656 6.860268 25 C 10.640891 8.983581 8.579210 2.458635 5.385824 26 C 11.817111 10.045027 9.752163 3.743095 4.826384 27 C 13.052004 11.345061 10.983965 4.878479 3.505833 28 C 13.232555 11.694443 11.182884 5.072188 2.591202 29 C 12.202179 10.805742 10.184542 4.219985 3.506253 30 C 10.875089 9.433771 8.845817 2.835834 4.827424 31 C 14.591539 13.099009 12.550798 6.472164 1.157532 32 H 2.150547 2.099981 3.132935 8.588959 16.195928 33 H 2.149227 3.226972 2.128932 7.345487 14.520637 34 H 5.902482 4.280709 4.497701 4.100787 11.202050 35 H 7.461626 6.978963 6.604419 5.587501 11.057200 36 H 6.046038 4.896157 4.044031 2.566951 9.704882 37 H 10.040500 8.017499 8.055492 3.346295 7.734353 38 H 11.857100 9.960842 9.809841 4.102908 5.626899 39 H 13.959926 12.182704 11.890830 5.843226 3.488354 40 H 12.521305 11.278884 10.552383 4.848579 3.489117 41 H 10.100296 8.806507 8.111270 2.457487 5.644064 42 H 3.934505 3.309136 2.068756 4.954359 12.123673 43 H 4.151341 2.778082 2.083249 5.079772 12.381142 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719890 4.143923 2.696115 1.568246 0.000000 16 C 5.115317 5.056897 3.898077 2.589621 1.478262 17 C 5.832451 5.738393 4.983889 3.819808 2.449376 18 C 6.394710 5.870141 5.300775 4.368356 2.816527 19 C 5.872713 4.960478 4.503156 3.885030 2.437971 20 C 4.941534 3.921287 3.176177 2.672574 1.468644 21 C 5.499967 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871142 2.617057 2.687351 23 C 8.502967 8.397656 6.064551 4.789327 4.902379 24 C 8.808652 8.382625 6.024771 4.833238 4.740576 25 C 10.211015 9.655024 7.301639 6.185090 5.972369 26 C 11.292110 10.882315 8.499743 7.339221 7.180902 27 C 12.584743 12.072598 9.697703 8.585132 8.354451 28 C 12.902697 12.175445 9.859637 8.844159 8.507177 29 C 11.977339 11.100016 8.855420 7.920869 7.522372 30 C 10.613431 9.796966 7.528708 6.552878 6.197300 31 C 14.299128 13.510740 11.216114 10.236590 9.862531 32 H 1.080591 3.137240 4.464567 4.891985 5.499667 33 H 3.151004 1.079890 2.879904 4.054633 4.431412 34 H 5.195342 5.483967 4.174864 2.766701 2.218418 35 H 7.450248 6.917076 6.345494 5.378437 3.813961 36 H 5.972808 4.902194 2.750791 2.174797 2.208852 37 H 9.268307 9.315184 7.001916 5.728461 5.882161 38 H 11.217546 11.003635 8.618989 7.404105 7.349490 39 H 13.432454 13.013860 10.621766 9.482102 9.286594 40 H 12.407605 11.373408 9.224027 8.393333 7.924056 41 H 9.942222 8.981081 6.797728 5.919248 5.502534 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117013 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446016 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638953 3.743271 4.084233 3.662962 2.647667 22 C 3.118385 4.179789 4.712367 4.634721 3.879839 23 C 4.785098 5.671180 6.420946 6.698377 6.157608 24 C 4.861581 5.630354 6.081374 6.237312 5.774007 25 C 6.106632 6.701612 6.967168 7.141698 6.827703 26 C 7.154010 7.720907 8.096407 8.395818 8.117431 27 C 8.358962 8.824586 9.067591 9.361512 9.173714 28 C 8.657269 9.038109 9.059264 9.245364 9.129777 29 C 7.822020 8.191635 8.071404 8.128528 8.010831 30 C 6.520739 6.991450 6.967712 7.001305 6.781926 31 C 10.016685 10.325813 10.263649 10.451546 10.405295 32 H 5.662571 6.310545 6.998013 6.627922 5.797528 33 H 5.513412 6.102363 5.985132 4.898268 3.913950 34 H 1.081342 2.108028 3.394835 3.854218 3.427213 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477776 4.397465 4.404471 3.726554 2.718500 37 H 5.621059 6.457010 7.293892 7.672466 7.171126 38 H 7.188921 7.816297 8.373259 8.753816 8.425398 39 H 9.205879 9.663612 9.977315 10.338651 10.160351 40 H 8.326252 8.617849 8.321010 8.282943 8.231609 41 H 5.995558 6.455785 6.289185 6.173077 5.937067 42 H 4.304844 5.236585 5.258577 4.252261 2.951993 43 H 4.680391 5.870077 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023561 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478622 5.512677 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822992 7.722883 6.621362 5.702741 4.228292 32 H 6.331154 7.342326 9.050967 9.478684 10.911477 33 H 5.010435 6.458293 8.786861 8.609057 9.785823 34 H 2.952028 3.072506 4.321423 4.696007 6.030537 35 H 4.931575 5.375945 6.850085 6.427634 7.134314 36 H 1.084756 2.125641 4.475358 3.908024 4.940012 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932169 6.144264 5.894665 4.629258 3.402388 41 H 4.458035 3.726245 4.039195 2.673956 2.143562 42 H 2.759911 4.148449 6.475074 6.207040 7.351546 43 H 3.058293 4.074047 6.035941 6.088330 7.362392 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716887 2.452459 1.433670 2.452513 3.717578 32 H 11.925955 13.247453 13.643405 12.776019 11.401634 33 H 11.073978 12.194320 12.174831 11.023072 9.775322 34 H 6.935559 8.212512 8.681307 7.985744 6.665718 35 H 8.198833 9.057280 8.981951 8.026356 7.048638 36 H 6.270954 7.330044 7.305099 6.205894 4.916705 37 H 2.911608 4.247175 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387049 3.865805 3.390304 2.143723 1.082515 42 H 8.632116 9.740517 9.747837 8.640971 7.374880 43 H 8.488650 9.694620 9.918388 8.981416 7.667404 31 32 33 34 35 31 C 0.000000 32 H 15.054036 0.000000 33 H 13.461610 4.166459 0.000000 34 H 10.071547 5.609844 6.085944 0.000000 35 H 10.100675 8.019546 6.977650 4.187812 0.000000 36 H 8.619175 6.900444 4.881783 3.961069 5.186528 37 H 6.628317 9.737198 9.759497 5.031805 7.667887 38 H 4.579088 11.772750 11.295632 6.810857 8.526253 39 H 2.673640 14.052285 13.176612 8.979827 9.941870 40 H 2.673776 13.254822 11.196047 8.609195 8.220555 41 H 4.593491 10.782662 8.885040 6.287155 6.420061 42 H 11.050400 5.198708 2.576512 4.789808 6.249699 43 H 11.273896 4.796801 3.545864 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634310 2.242992 0.000000 39 H 8.333620 4.693494 2.450772 0.000000 40 H 6.514476 6.336643 4.950947 4.298019 0.000000 41 H 4.097971 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476497 8.882487 10.717469 8.887449 43 H 3.194801 6.906398 8.552428 10.579245 9.395574 41 42 43 41 H 0.000000 42 H 6.536336 0.000000 43 H 7.010929 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202502 0.0637670 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4388984345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000077 -0.000072 0.000045 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1931 31. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001156 0.000000049 -0.000000543 2 9 0.000000618 0.000001875 -0.000000457 3 9 0.000001384 0.000000019 0.000000766 4 8 -0.000000582 0.000000073 -0.000000084 5 1 -0.000000265 0.000000397 -0.000000123 6 7 0.000000962 0.000000059 0.000000234 7 7 0.000000141 -0.000000241 0.000000047 8 7 0.000000174 -0.000000372 -0.000000021 9 7 -0.000000546 -0.000000212 -0.000000048 10 7 -0.000000498 -0.000000929 -0.000000735 11 6 0.000000277 0.000000154 0.000000531 12 6 0.000001006 -0.000000595 0.000000801 13 6 0.000000267 -0.000000846 0.000000489 14 6 0.000000179 -0.000000315 -0.000000192 15 6 0.000000488 0.000000134 0.000000131 16 6 0.000000387 0.000000901 -0.000000159 17 6 0.000000721 0.000001633 -0.000000322 18 6 0.000001371 0.000001050 0.000000400 19 6 0.000001543 0.000000646 0.000000383 20 6 0.000000932 0.000000472 0.000000043 21 6 0.000000036 -0.000000362 0.000000356 22 6 -0.000000050 -0.000000156 0.000000014 23 6 -0.000001074 0.000000117 -0.000000529 24 6 -0.000000582 -0.000000169 -0.000000270 25 6 -0.000000697 -0.000000249 -0.000000240 26 6 -0.000001126 -0.000000130 -0.000000570 27 6 -0.000001135 -0.000000320 -0.000000555 28 6 -0.000000708 -0.000000567 -0.000000236 29 6 -0.000000158 -0.000000454 -0.000000020 30 6 -0.000000270 -0.000000482 0.000000006 31 6 -0.000000899 0.000000003 0.000000778 32 1 0.000000243 0.000000391 -0.000000072 33 1 0.000001213 -0.000000600 0.000000787 34 1 -0.000000121 0.000000862 -0.000000397 35 1 0.000001539 0.000001660 0.000000059 36 1 0.000000376 -0.000000488 0.000000365 37 1 -0.000001591 0.000000148 -0.000000840 38 1 -0.000001575 -0.000000022 -0.000000746 39 1 -0.000001541 -0.000000191 -0.000000648 40 1 0.000000126 -0.000000612 0.000000334 41 1 0.000000082 -0.000000472 0.000000272 42 1 0.000000577 -0.000000870 0.000000621 43 1 -0.000000070 -0.000000991 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000752 RMS 0.000000096 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 136 DE= 3.68D-11 DEPred=-9.76D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 3.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.17892371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61073 0.38927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.062495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734401 5.275640 7.319844 2 9 0 -1.123716 7.877700 3.771882 3 9 0 3.834723 9.718657 3.963109 4 8 0 3.139295 5.677180 4.877671 5 1 0 3.376079 5.429667 3.957839 6 7 0 5.317204 7.407697 0.969239 7 7 0 4.494041 6.002647 2.518453 8 7 0 4.996600 7.113348 3.109825 9 7 0 2.017285 7.547428 8.471933 10 7 0 -0.449280 9.374744 15.437150 11 6 0 4.706638 6.229366 1.236556 12 6 0 5.477594 7.936991 2.169256 13 6 0 4.934297 7.259682 4.554756 14 6 0 3.530816 6.986921 5.059497 15 6 0 2.381016 8.044350 4.920937 16 6 0 1.044939 7.519964 4.567137 17 6 0 0.091332 8.347330 4.105467 18 6 0 0.283879 9.777797 4.192926 19 6 0 1.559302 10.217566 4.182273 20 6 0 2.589755 9.395654 4.384913 21 6 0 3.040255 7.614727 6.291610 22 6 0 2.291216 6.927560 7.363593 23 6 0 1.091161 5.481726 8.896179 24 6 0 1.333733 6.743521 9.357610 25 6 0 0.942740 7.293570 10.668702 26 6 0 0.245928 6.522756 11.606115 27 6 0 -0.114214 7.052568 12.832137 28 6 0 0.220568 8.374461 13.142577 29 6 0 0.916366 9.154786 12.215280 30 6 0 1.271377 8.614200 10.991373 31 6 0 -0.150150 8.927952 14.412075 32 1 0 4.411214 5.520647 0.476215 33 1 0 5.924880 8.892603 2.399260 34 1 0 0.837914 6.466486 4.696085 35 1 0 -0.579290 10.398097 4.428232 36 1 0 3.647442 8.419880 6.691295 37 1 0 0.581950 4.666761 9.388045 38 1 0 -0.021432 5.496674 11.382584 39 1 0 -0.653812 6.447333 13.551137 40 1 0 1.175662 10.179224 12.456156 41 1 0 1.810289 9.212268 10.267681 42 1 0 5.279368 8.256051 4.811008 43 1 0 5.595635 6.521815 5.015389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246674 0.000000 3 F 5.951421 5.292618 0.000000 4 O 2.845904 4.923243 4.201616 0.000000 5 H 3.744584 5.125973 4.313446 0.981540 0.000000 6 N 7.596863 7.039969 4.062209 4.797272 4.075818 7 N 5.585473 6.053603 4.041097 2.739923 1.910492 8 N 5.634126 6.203291 2.977530 2.938953 2.485960 9 N 2.562880 5.662636 5.324172 4.204218 5.168005 10 N 9.352100 11.780258 12.252533 11.749572 12.726806 11 C 6.837410 6.567946 4.513256 4.002399 3.132936 12 C 6.900930 6.793321 3.015173 4.232009 3.728547 13 C 4.671345 6.139574 2.757837 2.414668 2.476551 14 C 3.356300 4.910816 2.959191 1.379046 1.913800 15 C 3.720030 3.692052 2.415368 2.486031 2.958762 16 C 3.617974 2.337407 3.603054 2.806886 3.189796 17 C 4.739955 1.344683 3.989208 4.125054 4.395920 18 C 5.670189 2.401868 3.558765 5.043543 5.340711 19 C 5.856419 3.583571 2.339762 4.857475 5.125917 20 C 5.130298 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874099 3.237224 2.400650 3.214616 22 C 1.743788 5.046278 4.662181 2.909037 3.875535 23 C 1.714952 6.074932 7.057896 4.514583 5.441577 24 C 2.543167 6.206914 6.648837 4.946412 5.920719 25 C 3.989188 7.223405 7.694777 6.401063 7.377734 26 C 4.705632 8.067652 9.028221 7.372824 8.335995 27 C 6.079492 9.153588 10.067860 8.703479 9.673113 28 C 6.767466 9.479652 9.956486 9.170766 10.148323 29 C 6.299385 8.779742 8.771151 8.418768 9.386801 30 C 4.984024 7.641986 7.562212 7.035094 8.002600 31 C 8.196990 10.736134 11.210946 10.596831 11.574253 32 H 7.352592 6.859487 5.487628 4.584223 3.633385 33 H 7.406394 7.252367 2.738018 4.923510 4.573563 34 H 3.017601 2.587213 4.482715 2.439740 2.839416 35 H 6.320929 2.660751 4.490154 6.026352 6.368006 36 H 3.733771 5.619687 3.027358 3.327138 4.060393 37 H 2.444654 6.690345 8.095191 5.282464 6.154374 38 H 4.431441 8.050287 9.367160 7.234409 8.165440 39 H 6.775356 9.894473 11.080559 9.497885 10.455001 40 H 7.123133 9.273661 8.911486 9.030930 9.981058 41 H 4.918591 7.251542 6.640963 6.581436 7.521560 42 H 5.267248 6.497878 2.223769 3.351855 3.512670 43 H 4.666111 6.966664 3.798408 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630580 6.149548 0.000000 10 N 15.698473 14.237282 13.665082 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431584 12 C 1.321332 2.197953 1.339556 7.200641 14.602465 13 C 3.608941 2.433207 1.453658 4.892446 12.324078 14 C 4.483129 2.890243 2.442484 3.774872 11.368313 15 C 4.964115 3.795439 3.314840 3.603999 10.971384 16 C 5.586566 4.289017 4.231397 4.024132 11.127896 17 C 6.166731 5.234501 5.155159 4.838922 11.391000 18 C 6.429921 5.897549 5.521062 5.127294 11.275307 19 C 5.686895 5.398753 4.754086 5.073516 11.463726 20 C 4.801852 4.315377 3.553544 4.521879 11.462465 21 C 5.792667 4.353047 3.768610 2.409316 9.945623 22 C 7.090479 5.402156 5.044617 1.299112 8.870251 23 C 9.187229 7.247506 7.169138 2.303219 7.766135 24 C 9.309884 7.570371 7.251771 1.377656 6.860268 25 C 10.640890 8.983584 8.579212 2.458635 5.385824 26 C 11.817110 10.045028 9.752160 3.743095 4.826384 27 C 13.052003 11.345063 10.983964 4.878479 3.505833 28 C 13.232554 11.694447 11.182888 5.072188 2.591202 29 C 12.202177 10.805749 10.184551 4.219985 3.506254 30 C 10.875087 9.433777 8.845826 2.835835 4.827424 31 C 14.591538 13.099014 12.550804 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588960 16.195927 33 H 2.149227 3.226973 2.128932 7.345485 14.520639 34 H 5.902482 4.280712 4.497701 4.100778 11.202023 35 H 7.461619 6.978963 6.604416 5.587488 11.057143 36 H 6.046036 4.896158 4.044031 2.566954 9.704889 37 H 10.040500 8.017502 8.055493 3.346295 7.734353 38 H 11.857099 9.960840 9.809833 4.102908 5.626899 39 H 13.959925 12.182704 11.890826 5.843226 3.488354 40 H 12.521302 11.278892 10.552397 4.848579 3.489119 41 H 10.100294 8.806516 8.111285 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954362 12.123687 43 H 4.151342 2.778081 2.083249 5.079780 12.381168 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719888 4.143919 2.696115 1.568246 0.000000 16 C 5.115316 5.056893 3.898077 2.589621 1.478261 17 C 5.832450 5.738388 4.983889 3.819808 2.449376 18 C 6.394707 5.870134 5.300775 4.368356 2.816527 19 C 5.872709 4.960471 4.503156 3.885030 2.437972 20 C 4.941531 3.921281 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594247 1.467274 1.580480 22 C 6.622864 6.176819 3.871143 2.617057 2.687351 23 C 8.502968 8.397655 6.064551 4.789327 4.902379 24 C 8.808653 8.382624 6.024773 4.833238 4.740573 25 C 10.211016 9.655023 7.301645 6.185091 5.972363 26 C 11.292111 10.882311 8.499737 7.339220 7.180910 27 C 12.584744 12.072595 9.697701 8.585132 8.354454 28 C 12.902697 12.175445 9.859647 8.844161 8.507166 29 C 11.977338 11.100019 8.855440 7.920872 7.522348 30 C 10.613430 9.796969 7.528727 6.552881 6.197275 31 C 14.299128 13.510741 11.216125 10.236592 9.862518 32 H 1.080591 3.137240 4.464567 4.891987 5.499666 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195343 5.483965 4.174864 2.766702 2.218417 35 H 7.450245 6.917070 6.345494 5.378437 3.813960 36 H 5.972808 4.902191 2.750792 2.174797 2.208852 37 H 9.268309 9.315183 7.001917 5.728462 5.882160 38 H 11.217548 11.003629 8.618973 7.404102 7.349511 39 H 13.432455 13.013856 10.621759 9.482100 9.286604 40 H 12.407603 11.373414 9.224055 8.393338 7.924021 41 H 9.942221 8.981088 6.797759 5.919253 5.502493 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180743 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743271 4.084232 3.662963 2.647668 22 C 3.118383 4.179787 4.712365 4.634721 3.879838 23 C 4.785097 5.671178 6.420944 6.698377 6.157608 24 C 4.861574 5.630344 6.081364 6.237306 5.774003 25 C 6.106619 6.701594 6.967148 7.141685 6.827695 26 C 7.154023 7.720926 8.096426 8.395833 8.117440 27 C 8.358966 8.824593 9.067597 9.361518 9.173717 28 C 8.657246 9.038075 9.059228 9.245339 9.129762 29 C 7.821973 8.191565 8.071329 8.128473 8.010798 30 C 6.520692 6.991382 6.967639 7.001252 6.781895 31 C 10.016659 10.325774 10.263607 10.451516 10.405277 32 H 5.662572 6.310545 6.998011 6.627919 5.797526 33 H 5.513407 6.102356 5.985123 4.898258 3.913942 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477775 4.397464 4.404468 3.726553 2.718499 37 H 5.621056 6.457006 7.293887 7.672465 7.171125 38 H 7.188962 7.816354 8.373316 8.753858 8.425422 39 H 9.205898 9.663639 9.977343 10.338673 10.160364 40 H 8.326186 8.617751 8.320901 8.282862 8.231562 41 H 5.995485 6.455681 6.289070 6.172990 5.937015 42 H 4.304845 5.236587 5.258578 4.252263 2.951995 43 H 4.680391 5.870077 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864323 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419852 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478622 5.512677 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822992 7.722884 6.621362 5.702741 4.228292 32 H 6.331155 7.342327 9.050970 9.478686 10.911478 33 H 5.010431 6.458290 8.786858 8.609055 9.785821 34 H 2.952027 3.072503 4.321421 4.695999 6.030523 35 H 4.931574 5.375944 6.850084 6.427624 7.134292 36 H 1.084756 2.125642 4.475359 3.908026 4.940015 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402388 41 H 4.458036 3.726245 4.039196 2.673957 2.143562 42 H 2.759911 4.148450 6.475074 6.207043 7.351550 43 H 3.058294 4.074049 6.035943 6.088337 7.362404 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247456 13.643404 12.776016 11.401631 33 H 11.073972 12.194315 12.174830 11.023076 9.775326 34 H 6.935570 8.212514 8.681285 7.985700 6.665674 35 H 8.198857 9.057288 8.981908 8.026264 7.048551 36 H 6.270951 7.330044 7.305105 6.205906 4.916717 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632110 9.740514 9.747847 8.640993 7.374901 43 H 8.488642 9.694619 9.918408 8.981455 7.667442 31 32 33 34 35 31 C 0.000000 32 H 15.054035 0.000000 33 H 13.461611 4.166459 0.000000 34 H 10.071522 5.609847 6.085940 0.000000 35 H 10.100624 8.019544 6.977640 4.187812 0.000000 36 H 8.619181 6.900444 4.881778 3.961068 5.186526 37 H 6.628317 9.737201 9.759495 5.031801 7.667883 38 H 4.579089 11.772757 11.295622 6.810895 8.526322 39 H 2.673641 14.052289 13.176604 8.979843 9.941905 40 H 2.673776 13.254815 11.196054 8.609135 8.220421 41 H 4.593491 10.782656 8.885049 6.287091 6.419925 42 H 11.050412 5.198708 2.576512 4.789808 6.249700 43 H 11.273919 4.796800 3.545866 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634302 2.242992 0.000000 39 H 8.333616 4.693494 2.450771 0.000000 40 H 6.514492 6.336643 4.950947 4.298020 0.000000 41 H 4.097992 4.790011 4.289971 4.949520 2.475315 42 H 2.495096 7.476497 8.882470 10.717460 8.887479 43 H 3.194804 6.906401 8.552399 10.579232 9.395628 41 42 43 41 H 0.000000 42 H 6.536370 0.000000 43 H 7.010988 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202510 0.0637671 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4394748905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000035 0.000031 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2329 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 391. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2334 1820. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000975 0.000000057 -0.000000503 2 9 0.000000679 0.000001937 -0.000000438 3 9 0.000001254 -0.000000140 0.000000661 4 8 -0.000000457 0.000000008 -0.000000227 5 1 -0.000000386 0.000000084 -0.000000218 6 7 0.000000878 -0.000000124 0.000000434 7 7 0.000000077 -0.000000053 0.000000060 8 7 0.000000401 -0.000000397 0.000000357 9 7 -0.000000293 -0.000000244 -0.000000013 10 7 -0.000000653 -0.000000620 -0.000000149 11 6 0.000000338 0.000000056 0.000000155 12 6 0.000000930 -0.000000433 0.000000670 13 6 0.000000277 -0.000000622 0.000000376 14 6 0.000000065 -0.000000280 0.000000066 15 6 0.000000583 0.000000380 0.000000147 16 6 0.000000341 0.000000874 -0.000000208 17 6 0.000000606 0.000001393 -0.000000236 18 6 0.000001297 0.000001235 0.000000095 19 6 0.000001515 0.000000749 0.000000384 20 6 0.000001203 0.000000391 0.000000454 21 6 0.000000125 -0.000000223 0.000000185 22 6 -0.000000363 -0.000000126 -0.000000115 23 6 -0.000001137 0.000000061 -0.000000566 24 6 -0.000000749 -0.000000146 -0.000000312 25 6 -0.000000727 -0.000000232 -0.000000253 26 6 -0.000001136 -0.000000140 -0.000000507 27 6 -0.000001164 -0.000000222 -0.000000471 28 6 -0.000000695 -0.000000441 -0.000000186 29 6 -0.000000239 -0.000000517 0.000000097 30 6 -0.000000265 -0.000000443 0.000000040 31 6 -0.000000689 -0.000000481 -0.000000013 32 1 0.000000207 0.000000344 -0.000000048 33 1 0.000001242 -0.000000618 0.000000850 34 1 -0.000000102 0.000000918 -0.000000431 35 1 0.000001525 0.000001578 0.000000128 36 1 0.000000378 -0.000000544 0.000000399 37 1 -0.000001550 0.000000159 -0.000000821 38 1 -0.000001567 0.000000020 -0.000000757 39 1 -0.000001545 -0.000000145 -0.000000675 40 1 0.000000154 -0.000000676 0.000000349 41 1 0.000000129 -0.000000512 0.000000266 42 1 0.000000595 -0.000000852 0.000000630 43 1 -0.000000110 -0.000001012 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000024 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 137 DE= -1.36D-11 DEPred=-3.06D-11 R= 4.45D-01 Trust test= 4.45D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.23989539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64173 0.35827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000021 0.000004 NO Predicted change in Energy=-6.941671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734442 5.275626 7.319857 2 9 0 -1.123721 7.877706 3.771926 3 9 0 3.834724 9.718654 3.963104 4 8 0 3.139299 5.677177 4.877667 5 1 0 3.376078 5.429667 3.957833 6 7 0 5.317187 7.407701 0.969225 7 7 0 4.494029 6.002650 2.518440 8 7 0 4.996594 7.113349 3.109812 9 7 0 2.017296 7.547425 8.471933 10 7 0 -0.449326 9.374760 15.437125 11 6 0 4.706619 6.229372 1.236543 12 6 0 5.477586 7.936991 2.169243 13 6 0 4.934301 7.259679 4.554744 14 6 0 3.530823 6.986917 5.059494 15 6 0 2.381024 8.044348 4.920945 16 6 0 1.044943 7.519965 4.567158 17 6 0 0.091332 8.347332 4.105499 18 6 0 0.283882 9.777799 4.192959 19 6 0 1.559305 10.217566 4.182293 20 6 0 2.589759 9.395653 4.384922 21 6 0 3.040273 7.614721 6.291613 22 6 0 2.291238 6.927553 7.363598 23 6 0 1.091195 5.481714 8.896189 24 6 0 1.333750 6.743515 9.357613 25 6 0 0.942744 7.293569 10.668699 26 6 0 0.245914 6.522761 11.606104 27 6 0 -0.114240 7.052577 12.832121 28 6 0 0.220547 8.374469 13.142563 29 6 0 0.916362 9.154787 12.215274 30 6 0 1.271386 8.614197 10.991372 31 6 0 -0.150184 8.927964 14.412055 32 1 0 4.411188 5.520656 0.476202 33 1 0 5.924876 8.892602 2.399247 34 1 0 0.837918 6.466487 4.696106 35 1 0 -0.579283 10.398100 4.428278 36 1 0 3.647464 8.419872 6.691296 37 1 0 0.581994 4.666746 9.388060 38 1 0 -0.021452 5.496681 11.382570 39 1 0 -0.653852 6.447347 13.551114 40 1 0 1.175662 10.179224 12.456152 41 1 0 1.810310 9.212260 10.267686 42 1 0 5.279374 8.256047 4.810996 43 1 0 5.595642 6.521810 5.015370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246687 0.000000 3 F 5.951426 5.292618 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744584 5.125977 4.313444 0.981540 0.000000 6 N 7.596864 7.039981 4.062205 4.797273 4.075819 7 N 5.585471 6.053608 4.041092 2.739923 1.910491 8 N 5.634123 6.203296 2.977527 2.938953 2.485960 9 N 2.562880 5.662608 5.324173 4.204220 5.168006 10 N 9.352100 11.780188 12.252531 11.749574 12.726807 11 C 6.837411 6.567955 4.513250 4.002399 3.132936 12 C 6.900929 6.793332 3.015171 4.232010 3.728547 13 C 4.671340 6.139576 2.757838 2.414668 2.476551 14 C 3.356299 4.910816 2.959192 1.379046 1.913800 15 C 3.720036 3.692053 2.415368 2.486031 2.958763 16 C 3.617985 2.337407 3.603054 2.806886 3.189798 17 C 4.739967 1.344683 3.989208 4.125055 4.395922 18 C 5.670201 2.401868 3.558765 5.043544 5.340713 19 C 5.856428 3.583570 2.339762 4.857474 5.125917 20 C 5.130305 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874097 3.237228 2.400651 3.214616 22 C 1.743788 5.046270 4.662184 2.909038 3.875536 23 C 1.714952 6.074924 7.057899 4.514583 5.441577 24 C 2.543167 6.206887 6.648838 4.946413 5.920720 25 C 3.989188 7.223362 7.694777 6.401064 7.377735 26 C 4.705632 8.067597 9.028219 7.372825 8.335996 27 C 6.079492 9.153524 10.067857 8.703481 9.673114 28 C 6.767466 9.479591 9.956484 9.170768 10.148325 29 C 6.299385 8.779692 8.771151 8.418770 9.386802 30 C 4.984024 7.641946 7.562214 7.035096 8.002602 31 C 8.196991 10.736068 11.210944 10.596833 11.574255 32 H 7.352594 6.859497 5.487622 4.584223 3.633385 33 H 7.406393 7.252378 2.738019 4.923511 4.573563 34 H 3.017611 2.587213 4.482714 2.439740 2.839419 35 H 6.320941 2.660751 4.490154 6.026352 6.368008 36 H 3.733768 5.619685 3.027364 3.327139 4.060393 37 H 2.444654 6.690342 8.095194 5.282464 6.154374 38 H 4.431441 8.050228 9.367157 7.234410 8.165441 39 H 6.775356 9.894404 11.080556 9.497887 10.455002 40 H 7.123134 9.273614 8.911487 9.030932 9.981060 41 H 4.918591 7.251514 6.640967 6.581438 7.521561 42 H 5.267242 6.497879 2.223771 3.351856 3.512670 43 H 4.666101 6.966666 3.798409 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149551 0.000000 10 N 15.698475 14.237285 13.665089 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431584 12 C 1.321332 2.197953 1.339556 7.200644 14.602471 13 C 3.608941 2.433207 1.453658 4.892452 12.324091 14 C 4.483131 2.890243 2.442484 3.774873 11.368315 15 C 4.964118 3.795438 3.314840 3.603990 10.971368 16 C 5.586573 4.289019 4.231399 4.024114 11.127861 17 C 6.166740 5.234504 5.155163 4.838898 11.390947 18 C 6.429929 5.897550 5.521065 5.127271 11.275252 19 C 5.686899 5.398752 4.754086 5.073502 11.463689 20 C 4.801853 4.315375 3.553543 4.521871 11.462446 21 C 5.792669 4.353046 3.768610 2.409316 9.945623 22 C 7.090481 5.402156 5.044618 1.299112 8.870251 23 C 9.187230 7.247506 7.169137 2.303219 7.766135 24 C 9.309885 7.570372 7.251774 1.377656 6.860268 25 C 10.640892 8.983586 8.579216 2.458635 5.385824 26 C 11.817111 10.045030 9.752165 3.743095 4.826384 27 C 13.052004 11.345065 10.983970 4.878479 3.505833 28 C 13.232555 11.694449 11.182894 5.072188 2.591202 29 C 12.202179 10.805751 10.184556 4.219985 3.506254 30 C 10.875089 9.433778 8.845830 2.835835 4.827424 31 C 14.591540 13.099017 12.550811 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588960 16.195924 33 H 2.149227 3.226973 2.128932 7.345489 14.520648 34 H 5.902489 4.280715 4.497704 4.100759 11.201988 35 H 7.461628 6.978965 6.604418 5.587461 11.057072 36 H 6.046037 4.896157 4.044030 2.566959 9.704897 37 H 10.040501 8.017501 8.055492 3.346295 7.734352 38 H 11.857100 9.960842 9.809838 4.102908 5.626898 39 H 13.959926 12.182707 11.890832 5.843226 3.488354 40 H 12.521304 11.278894 10.552402 4.848579 3.489119 41 H 10.100296 8.806517 8.111288 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954367 12.123701 43 H 4.151341 2.778082 2.083250 5.079790 12.381192 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611936 1.516220 0.000000 15 C 4.719889 4.143921 2.696114 1.568246 0.000000 16 C 5.115321 5.056900 3.898078 2.589621 1.478262 17 C 5.832456 5.738397 4.983890 3.819808 2.449376 18 C 6.394712 5.870141 5.300775 4.368356 2.816526 19 C 5.872710 4.960475 4.503156 3.885030 2.437972 20 C 4.941530 3.921284 3.176177 2.672575 1.468644 21 C 5.499967 4.799822 2.594246 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617057 2.687349 23 C 8.502968 8.397656 6.064550 4.789326 4.902379 24 C 8.808653 8.382627 6.024778 4.833239 4.740566 25 C 10.211016 9.655027 7.301652 6.185092 5.972352 26 C 11.292111 10.882315 8.499747 7.339221 7.180896 27 C 12.584744 12.072600 9.697712 8.585133 8.354439 28 C 12.902697 12.175450 9.859658 8.844163 8.507152 29 C 11.977339 11.100024 8.855449 7.920874 7.522336 30 C 10.613431 9.796973 7.528735 6.552882 6.197266 31 C 14.299128 13.510747 11.216138 10.236595 9.862503 32 H 1.080591 3.137240 4.464567 4.891987 5.499667 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195349 5.483971 4.174864 2.766701 2.218418 35 H 7.450250 6.917077 6.345494 5.378436 3.813960 36 H 5.972808 4.902192 2.750791 2.174797 2.208852 37 H 9.268310 9.315183 7.001915 5.728461 5.882161 38 H 11.217548 11.003633 8.618983 7.404104 7.349497 39 H 13.432455 13.013861 10.621771 9.482102 9.286587 40 H 12.407604 11.373419 9.224064 8.393340 7.924010 41 H 9.942222 8.981091 6.797764 5.919255 5.502487 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084231 3.662963 2.647669 22 C 3.118378 4.179781 4.712359 4.634719 3.879838 23 C 4.785093 5.671173 6.420940 6.698376 6.157609 24 C 4.861557 5.630323 6.081344 6.237295 5.773998 25 C 6.106595 6.701561 6.967116 7.141664 6.827684 26 C 7.153993 7.720883 8.096384 8.395806 8.117425 27 C 8.358933 8.824544 9.067549 9.361486 9.173701 28 C 8.657215 9.038028 9.059180 9.245308 9.129746 29 C 7.821947 8.191526 8.071289 8.128447 8.010786 30 C 6.520670 6.991351 6.967607 7.001231 6.781885 31 C 10.016625 10.325723 10.263555 10.451481 10.405260 32 H 5.662576 6.310551 6.998015 6.627920 5.797525 33 H 5.513413 6.102365 5.985131 4.898264 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477774 4.397463 4.404468 3.726554 2.718501 37 H 5.621056 6.457005 7.293888 7.672467 7.171127 38 H 7.188930 7.816310 8.373274 8.753830 8.425408 39 H 9.205861 9.663586 9.977290 10.338638 10.160345 40 H 8.326162 8.617714 8.320863 8.282837 8.231550 41 H 5.995470 6.455659 6.289047 6.172977 5.937010 42 H 4.304844 5.236587 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405932 3.776824 2.419852 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342328 9.050970 9.478686 10.911477 33 H 5.010432 6.458292 8.786859 8.609058 9.785826 34 H 2.952025 3.072496 4.321415 4.695981 6.030499 35 H 4.931572 5.375937 6.850079 6.427599 7.134251 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650132 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207047 7.351558 43 H 3.058294 4.074050 6.035942 6.088345 7.362418 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643402 12.776014 11.401630 33 H 11.073978 12.194322 12.174838 11.023082 9.775331 34 H 6.935539 8.212481 8.681254 7.985674 6.665652 35 H 8.198805 9.057227 8.981847 8.026213 7.048510 36 H 6.270958 7.330051 7.305112 6.205912 4.916723 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632120 9.740526 9.747859 8.641003 7.374909 43 H 8.488660 9.694640 9.918429 8.981471 7.667455 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461619 4.166458 0.000000 34 H 10.071488 5.609853 6.085946 0.000000 35 H 10.100556 8.019549 6.977648 4.187812 0.000000 36 H 8.619189 6.900444 4.881779 3.961066 5.186524 37 H 6.628317 9.737202 9.759496 5.031798 7.667882 38 H 4.579089 11.772755 11.295628 6.810862 8.526270 39 H 2.673641 14.052286 13.176612 8.979806 9.941839 40 H 2.673776 13.254814 11.196061 8.609111 8.220371 41 H 4.593491 10.782656 8.885053 6.287075 6.419896 42 H 11.050426 5.198708 2.576511 4.789808 6.249698 43 H 11.273942 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634308 2.242992 0.000000 39 H 8.333624 4.693494 2.450771 0.000000 40 H 6.514499 6.336643 4.950947 4.298020 0.000000 41 H 4.097997 4.790010 4.289971 4.949520 2.475315 42 H 2.495094 7.476495 8.882480 10.717474 8.887489 43 H 3.194802 6.906398 8.552419 10.579256 9.395644 41 42 43 41 H 0.000000 42 H 6.536376 0.000000 43 H 7.010996 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202518 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4400028936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000033 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3325 3218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2843 562. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000973 0.000000149 -0.000000555 2 9 0.000000510 0.000001892 -0.000000522 3 9 0.000001285 -0.000000109 0.000000685 4 8 -0.000000425 0.000000018 -0.000000163 5 1 -0.000000394 0.000000076 -0.000000265 6 7 0.000000876 -0.000000168 0.000000581 7 7 0.000000030 -0.000000130 0.000000089 8 7 0.000000483 -0.000000408 0.000000415 9 7 -0.000000186 -0.000000252 -0.000000019 10 7 -0.000000656 -0.000000533 0.000000070 11 6 0.000000417 0.000000123 0.000000050 12 6 0.000000857 -0.000000337 0.000000517 13 6 0.000000226 -0.000000656 0.000000389 14 6 0.000000137 -0.000000087 0.000000111 15 6 0.000000284 0.000000264 0.000000045 16 6 0.000000439 0.000000879 -0.000000164 17 6 0.000000936 0.000001306 -0.000000103 18 6 0.000001247 0.000001279 0.000000068 19 6 0.000001612 0.000000785 0.000000413 20 6 0.000001152 0.000000261 0.000000491 21 6 0.000000079 -0.000000244 0.000000148 22 6 -0.000000401 -0.000000179 -0.000000132 23 6 -0.000001252 0.000000010 -0.000000607 24 6 -0.000000695 -0.000000107 -0.000000290 25 6 -0.000000736 -0.000000222 -0.000000250 26 6 -0.000001203 -0.000000145 -0.000000451 27 6 -0.000001130 -0.000000171 -0.000000445 28 6 -0.000000672 -0.000000368 -0.000000089 29 6 -0.000000298 -0.000000589 0.000000145 30 6 -0.000000259 -0.000000368 0.000000068 31 6 -0.000000644 -0.000000665 -0.000000402 32 1 0.000000212 0.000000322 -0.000000020 33 1 0.000001247 -0.000000649 0.000000853 34 1 -0.000000091 0.000001034 -0.000000442 35 1 0.000001480 0.000001592 0.000000092 36 1 0.000000368 -0.000000550 0.000000389 37 1 -0.000001558 0.000000150 -0.000000805 38 1 -0.000001517 0.000000004 -0.000000748 39 1 -0.000001483 -0.000000158 -0.000000669 40 1 0.000000128 -0.000000679 0.000000326 41 1 0.000000087 -0.000000508 0.000000237 42 1 0.000000605 -0.000000847 0.000000632 43 1 -0.000000128 -0.000001012 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000653 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 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 138 DE= 2.09D-11 DEPred=-6.94D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.93066494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23841 0.76159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 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0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-1.418779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734425 5.275631 7.319852 2 9 0 -1.123718 7.877711 3.771911 3 9 0 3.834728 9.718654 3.963107 4 8 0 3.139295 5.677178 4.877667 5 1 0 3.376074 5.429667 3.957833 6 7 0 5.317193 7.407699 0.969230 7 7 0 4.494030 6.002648 2.518443 8 7 0 4.996595 7.113346 3.109816 9 7 0 2.017293 7.547425 8.471933 10 7 0 -0.449313 9.374755 15.437132 11 6 0 4.706623 6.229370 1.236546 12 6 0 5.477589 7.936989 2.169248 13 6 0 4.934300 7.259676 4.554748 14 6 0 3.530820 6.986917 5.059495 15 6 0 2.381023 8.044350 4.920943 16 6 0 1.044942 7.519968 4.567151 17 6 0 0.091334 8.347337 4.105488 18 6 0 0.283886 9.777803 4.192948 19 6 0 1.559310 10.217569 4.182287 20 6 0 2.589762 9.395654 4.384920 21 6 0 3.040267 7.614722 6.291613 22 6 0 2.291230 6.927554 7.363596 23 6 0 1.091181 5.481718 8.896185 24 6 0 1.333744 6.743516 9.357612 25 6 0 0.942743 7.293568 10.668700 26 6 0 0.245932 6.522754 11.606114 27 6 0 -0.114220 7.052569 12.832132 28 6 0 0.220553 8.374466 13.142567 29 6 0 0.916350 9.154791 12.215270 30 6 0 1.271370 8.614202 10.991367 31 6 0 -0.150175 8.927960 14.412061 32 1 0 4.411192 5.520654 0.476205 33 1 0 5.924880 8.892599 2.399253 34 1 0 0.837915 6.466491 4.696098 35 1 0 -0.579279 10.398105 4.428262 36 1 0 3.647458 8.419872 6.691297 37 1 0 0.581975 4.666752 9.388053 38 1 0 -0.021422 5.496669 11.382586 39 1 0 -0.653817 6.447334 13.551132 40 1 0 1.175638 10.179232 12.456143 41 1 0 1.810281 9.212270 10.267674 42 1 0 5.279374 8.256044 4.811001 43 1 0 5.595638 6.521806 5.015376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246684 0.000000 3 F 5.951425 5.292618 0.000000 4 O 2.845903 4.923243 4.201616 0.000000 5 H 3.744584 5.125975 4.313443 0.981540 0.000000 6 N 7.596863 7.039975 4.062206 4.797273 4.075819 7 N 5.585472 6.053605 4.041093 2.739923 1.910491 8 N 5.634124 6.203294 2.977527 2.938953 2.485960 9 N 2.562880 5.662618 5.324173 4.204219 5.168006 10 N 9.352100 11.780210 12.252531 11.749574 12.726807 11 C 6.837411 6.567951 4.513251 4.002399 3.132936 12 C 6.900929 6.793327 3.015171 4.232009 3.728547 13 C 4.671342 6.139575 2.757837 2.414668 2.476551 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720034 3.692052 2.415368 2.486031 2.958762 16 C 3.617982 2.337407 3.603053 2.806886 3.189796 17 C 4.739964 1.344683 3.989208 4.125054 4.395920 18 C 5.670198 2.401868 3.558765 5.043543 5.340711 19 C 5.856426 3.583570 2.339762 4.857474 5.125916 20 C 5.130303 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874098 3.237226 2.400651 3.214616 22 C 1.743788 5.046273 4.662183 2.909037 3.875536 23 C 1.714952 6.074928 7.057898 4.514583 5.441577 24 C 2.543167 6.206898 6.648838 4.946413 5.920720 25 C 3.989188 7.223378 7.694777 6.401064 7.377734 26 C 4.705632 8.067626 9.028222 7.372825 8.335996 27 C 6.079492 9.153554 10.067859 8.703480 9.673114 28 C 6.767466 9.479611 9.956484 9.170768 10.148324 29 C 6.299385 8.779700 8.771149 8.418770 9.386802 30 C 4.984024 7.641951 7.562212 7.035096 8.002601 31 C 8.196991 10.736089 11.210945 10.596832 11.574254 32 H 7.352593 6.859492 5.487623 4.584223 3.633385 33 H 7.406394 7.252373 2.738019 4.923511 4.573563 34 H 3.017608 2.587213 4.482714 2.439740 2.839417 35 H 6.320938 2.660751 4.490154 6.026352 6.368006 36 H 3.733769 5.619686 3.027362 3.327139 4.060393 37 H 2.444654 6.690344 8.095193 5.282464 6.154374 38 H 4.431441 8.050267 9.367161 7.234409 8.165441 39 H 6.775356 9.894441 11.080559 9.497886 10.455001 40 H 7.123134 9.273615 8.911484 9.030932 9.981060 41 H 4.918591 7.251506 6.640962 6.581438 7.521561 42 H 5.267244 6.497879 2.223770 3.351856 3.512670 43 H 4.666104 6.966665 3.798408 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149550 0.000000 10 N 15.698474 14.237285 13.665087 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830747 15.431584 12 C 1.321332 2.197953 1.339556 7.200643 14.602469 13 C 3.608941 2.433207 1.453658 4.892450 12.324087 14 C 4.483130 2.890243 2.442484 3.774873 11.368315 15 C 4.964116 3.795438 3.314840 3.603993 10.971373 16 C 5.586570 4.289017 4.231398 4.024120 11.127872 17 C 6.166736 5.234501 5.155161 4.838907 11.390964 18 C 6.429925 5.897548 5.521063 5.127280 11.275270 19 C 5.686896 5.398751 4.754085 5.073507 11.463701 20 C 4.801852 4.315375 3.553543 4.521874 11.462452 21 C 5.792668 4.353046 3.768610 2.409316 9.945623 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187230 7.247506 7.169138 2.303219 7.766135 24 C 9.309885 7.570372 7.251773 1.377656 6.860268 25 C 10.640891 8.983585 8.579215 2.458635 5.385824 26 C 11.817111 10.045029 9.752163 3.743095 4.826384 27 C 13.052004 11.345064 10.983968 4.878479 3.505833 28 C 13.232555 11.694449 11.182893 5.072188 2.591202 29 C 12.202178 10.805751 10.184556 4.219985 3.506254 30 C 10.875088 9.433779 8.845830 2.835835 4.827424 31 C 14.591539 13.099017 12.550809 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588960 16.195925 33 H 2.149227 3.226973 2.128932 7.345487 14.520645 34 H 5.902487 4.280713 4.497703 4.100765 11.201998 35 H 7.461623 6.978963 6.604417 5.587472 11.057095 36 H 6.046036 4.896158 4.044030 2.566957 9.704895 37 H 10.040501 8.017502 8.055492 3.346295 7.734352 38 H 11.857100 9.960841 9.809835 4.102908 5.626899 39 H 13.959926 12.182705 11.890829 5.843226 3.488354 40 H 12.521303 11.278894 10.552402 4.848579 3.489119 41 H 10.100296 8.806518 8.111289 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954366 12.123697 43 H 4.151341 2.778082 2.083249 5.079787 12.381186 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719889 4.143920 2.696115 1.568246 0.000000 16 C 5.115318 5.056897 3.898078 2.589621 1.478262 17 C 5.832452 5.738393 4.983890 3.819808 2.449376 18 C 6.394708 5.870138 5.300775 4.368356 2.816527 19 C 5.872708 4.960473 4.503156 3.885030 2.437972 20 C 4.941530 3.921283 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594246 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617057 2.687350 23 C 8.502968 8.397655 6.064550 4.789327 4.902379 24 C 8.808653 8.382626 6.024776 4.833239 4.740569 25 C 10.211016 9.655025 7.301650 6.185092 5.972356 26 C 11.292111 10.882313 8.499742 7.339220 7.180904 27 C 12.584744 12.072598 9.697707 8.585133 8.354446 28 C 12.902697 12.175449 9.859655 8.844163 8.507156 29 C 11.977338 11.100023 8.855449 7.920874 7.522337 30 C 10.613430 9.796973 7.528735 6.552882 6.197266 31 C 14.299128 13.510745 11.216134 10.236594 9.862507 32 H 1.080591 3.137240 4.464567 4.891987 5.499666 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195347 5.483969 4.174864 2.766701 2.218418 35 H 7.450246 6.917073 6.345494 5.378437 3.813960 36 H 5.972808 4.902191 2.750792 2.174797 2.208852 37 H 9.268310 9.315183 7.001916 5.728461 5.882161 38 H 11.217548 11.003630 8.618976 7.404103 7.349507 39 H 13.432455 13.013858 10.621764 9.482101 9.286597 40 H 12.407603 11.373418 9.224065 8.393340 7.924009 41 H 9.942221 8.981092 6.797767 5.919255 5.502483 42 H 4.148757 2.668323 1.085122 2.174828 2.908151 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084232 3.662963 2.647669 22 C 3.118380 4.179784 4.712362 4.634720 3.879838 23 C 4.785095 5.671177 6.420943 6.698377 6.157609 24 C 4.861564 5.630331 6.081353 6.237300 5.774000 25 C 6.106603 6.701573 6.967128 7.141673 6.827688 26 C 7.154009 7.720906 8.096407 8.395822 8.117434 27 C 8.358949 8.824567 9.067573 9.361503 9.173709 28 C 8.657225 9.038044 9.059197 9.245318 9.129751 29 C 7.821950 8.191532 8.071295 8.128451 8.010786 30 C 6.520672 6.991354 6.967610 7.001232 6.781884 31 C 10.016636 10.325740 10.263572 10.451493 10.405265 32 H 5.662574 6.310547 6.998011 6.627918 5.797525 33 H 5.513411 6.102361 5.985127 4.898261 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397464 4.404468 3.726554 2.718500 37 H 5.621056 6.457006 7.293889 7.672467 7.171127 38 H 7.188952 7.816340 8.373304 8.753851 8.425419 39 H 9.205881 9.663615 9.977320 10.338658 10.160356 40 H 8.326161 8.617714 8.320863 8.282835 8.231547 41 H 5.995465 6.455651 6.289039 6.172969 5.937004 42 H 4.304845 5.236587 5.258578 4.252263 2.951994 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342328 9.050970 9.478686 10.911477 33 H 5.010432 6.458291 8.786859 8.609057 9.785824 34 H 2.952025 3.072499 4.321417 4.695988 6.030507 35 H 4.931573 5.375940 6.850083 6.427610 7.134267 36 H 1.084756 2.125642 4.475359 3.908028 4.940019 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207045 7.351556 43 H 3.058294 4.074050 6.035942 6.088343 7.362413 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247455 13.643403 12.776014 11.401629 33 H 11.073975 12.194319 12.174836 11.023081 9.775330 34 H 6.935555 8.212496 8.681264 7.985678 6.665654 35 H 8.198834 9.057258 8.981868 8.026221 7.048514 36 H 6.270955 7.330048 7.305110 6.205912 4.916722 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632114 9.740521 9.747855 8.641002 7.374909 43 H 8.488651 9.694630 9.918424 8.981471 7.667456 31 32 33 34 35 31 C 0.000000 32 H 15.054033 0.000000 33 H 13.461616 4.166459 0.000000 34 H 10.071498 5.609850 6.085944 0.000000 35 H 10.100579 8.019545 6.977645 4.187812 0.000000 36 H 8.619187 6.900444 4.881779 3.961066 5.186525 37 H 6.628317 9.737202 9.759496 5.031799 7.667884 38 H 4.579089 11.772757 11.295624 6.810883 8.526307 39 H 2.673641 14.052288 13.176608 8.979825 9.941876 40 H 2.673776 13.254814 11.196060 8.609111 8.220372 41 H 4.593491 10.782655 8.885054 6.287071 6.419886 42 H 11.050422 5.198708 2.576512 4.789808 6.249699 43 H 11.273936 4.796800 3.545865 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634304 2.242992 0.000000 39 H 8.333620 4.693494 2.450771 0.000000 40 H 6.514499 6.336643 4.950947 4.298020 0.000000 41 H 4.097999 4.790011 4.289971 4.949520 2.475315 42 H 2.495095 7.476495 8.882472 10.717466 8.887491 43 H 3.194803 6.906399 8.552405 10.579243 9.395647 41 42 43 41 H 0.000000 42 H 6.536380 0.000000 43 H 7.011003 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202516 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4398348245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000020 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2833 1702. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2019 745. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 0.000000057 -0.000000501 2 9 0.000000661 0.000001936 -0.000000449 3 9 0.000001328 -0.000000110 0.000000682 4 8 -0.000000431 -0.000000009 -0.000000205 5 1 -0.000000399 0.000000071 -0.000000230 6 7 0.000000869 -0.000000108 0.000000479 7 7 0.000000076 -0.000000059 0.000000093 8 7 0.000000441 -0.000000425 0.000000357 9 7 -0.000000343 -0.000000220 -0.000000011 10 7 -0.000000674 -0.000000593 -0.000000092 11 6 0.000000363 0.000000071 0.000000138 12 6 0.000000893 -0.000000405 0.000000615 13 6 0.000000261 -0.000000662 0.000000352 14 6 0.000000100 -0.000000182 0.000000091 15 6 0.000000520 0.000000297 0.000000107 16 6 0.000000327 0.000000884 -0.000000213 17 6 0.000000698 0.000001363 -0.000000194 18 6 0.000001356 0.000001306 0.000000157 19 6 0.000001502 0.000000695 0.000000445 20 6 0.000001079 0.000000391 0.000000329 21 6 0.000000097 -0.000000234 0.000000138 22 6 -0.000000348 -0.000000159 -0.000000070 23 6 -0.000001159 0.000000055 -0.000000566 24 6 -0.000000711 -0.000000128 -0.000000323 25 6 -0.000000718 -0.000000243 -0.000000250 26 6 -0.000001212 -0.000000117 -0.000000551 27 6 -0.000001228 -0.000000291 -0.000000511 28 6 -0.000000675 -0.000000427 -0.000000197 29 6 -0.000000161 -0.000000502 0.000000058 30 6 -0.000000200 -0.000000460 0.000000061 31 6 -0.000000694 -0.000000484 -0.000000007 32 1 0.000000195 0.000000339 -0.000000039 33 1 0.000001254 -0.000000640 0.000000852 34 1 -0.000000094 0.000000941 -0.000000424 35 1 0.000001512 0.000001568 0.000000105 36 1 0.000000374 -0.000000538 0.000000403 37 1 -0.000001546 0.000000155 -0.000000815 38 1 -0.000001575 0.000000028 -0.000000760 39 1 -0.000001563 -0.000000137 -0.000000677 40 1 0.000000168 -0.000000674 0.000000362 41 1 0.000000141 -0.000000522 0.000000278 42 1 0.000000607 -0.000000828 0.000000634 43 1 -0.000000135 -0.000001001 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000051 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 139 DE= -1.73D-11 DEPred=-1.42D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.73206818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41562 0.58438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 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D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.213088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734421 5.275634 7.319850 2 9 0 -1.123719 7.877700 3.771902 3 9 0 3.834721 9.718656 3.963105 4 8 0 3.139298 5.677179 4.877670 5 1 0 3.376080 5.429668 3.957837 6 7 0 5.317197 7.407699 0.969233 7 7 0 4.494036 6.002649 2.518447 8 7 0 4.996597 7.113350 3.109819 9 7 0 2.017290 7.547427 8.471933 10 7 0 -0.449300 9.374751 15.437139 11 6 0 4.706630 6.229369 1.236550 12 6 0 5.477590 7.936992 2.169250 13 6 0 4.934299 7.259682 4.554751 14 6 0 3.530819 6.986920 5.059496 15 6 0 2.381019 8.044349 4.920940 16 6 0 1.044941 7.519963 4.567147 17 6 0 0.091331 8.347328 4.105481 18 6 0 0.283879 9.777796 4.192940 19 6 0 1.559301 10.217565 4.182281 20 6 0 2.589755 9.395653 4.384916 21 6 0 3.040263 7.614725 6.291611 22 6 0 2.291226 6.927557 7.363595 23 6 0 1.091177 5.481721 8.896184 24 6 0 1.333741 6.743519 9.357612 25 6 0 0.942742 7.293570 10.668701 26 6 0 0.245917 6.522760 11.606108 27 6 0 -0.114231 7.052574 12.832127 28 6 0 0.220559 8.374465 13.142571 29 6 0 0.916370 9.154784 12.215280 30 6 0 1.271387 8.614197 10.991375 31 6 0 -0.150165 8.927957 14.412066 32 1 0 4.411203 5.520651 0.476209 33 1 0 5.924878 8.892604 2.399253 34 1 0 0.837916 6.466485 4.696095 35 1 0 -0.579289 10.398096 4.428252 36 1 0 3.647451 8.419878 6.691295 37 1 0 0.581973 4.666754 9.388053 38 1 0 -0.021451 5.496681 11.382574 39 1 0 -0.653840 6.447343 13.551123 40 1 0 1.175672 10.179221 12.456159 41 1 0 1.810308 9.212261 10.267688 42 1 0 5.279370 8.256052 4.811002 43 1 0 5.595639 6.521815 5.015381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246680 0.000000 3 F 5.951424 5.292618 0.000000 4 O 2.845903 4.923243 4.201616 0.000000 5 H 3.744584 5.125975 4.313444 0.981540 0.000000 6 N 7.596863 7.039975 4.062206 4.797272 4.075819 7 N 5.585472 6.053605 4.041093 2.739923 1.910491 8 N 5.634124 6.203294 2.977528 2.938953 2.485960 9 N 2.562880 5.662624 5.324173 4.204219 5.168005 10 N 9.352100 11.780228 12.252533 11.749573 12.726806 11 C 6.837410 6.567950 4.513252 4.002399 3.132936 12 C 6.900929 6.793327 3.015171 4.232009 3.728547 13 C 4.671343 6.139575 2.757837 2.414668 2.476552 14 C 3.356300 4.910816 2.959191 1.379046 1.913800 15 C 3.720033 3.692052 2.415368 2.486031 2.958762 16 C 3.617979 2.337407 3.603053 2.806886 3.189796 17 C 4.739960 1.344683 3.989208 4.125055 4.395920 18 C 5.670194 2.401868 3.558765 5.043543 5.340711 19 C 5.856423 3.583570 2.339762 4.857474 5.125916 20 C 5.130301 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874098 3.237226 2.400650 3.214616 22 C 1.743788 5.046274 4.662183 2.909037 3.875535 23 C 1.714952 6.074928 7.057898 4.514583 5.441577 24 C 2.543167 6.206902 6.648838 4.946412 5.920720 25 C 3.989188 7.223386 7.694778 6.401064 7.377734 26 C 4.705632 8.067623 9.028221 7.372825 8.335996 27 C 6.079492 9.153556 10.067859 8.703480 9.673114 28 C 6.767466 9.479625 9.956486 9.170767 10.148324 29 C 6.299385 8.779724 8.771153 8.418769 9.386801 30 C 4.984024 7.641973 7.562215 7.035095 8.002601 31 C 8.196991 10.736105 11.210947 10.596832 11.574254 32 H 7.352592 6.859491 5.487624 4.584222 3.633385 33 H 7.406394 7.252373 2.738019 4.923511 4.573563 34 H 3.017605 2.587213 4.482714 2.439740 2.839417 35 H 6.320934 2.660751 4.490154 6.026352 6.368007 36 H 3.733769 5.619686 3.027362 3.327139 4.060393 37 H 2.444654 6.690344 8.095193 5.282464 6.154374 38 H 4.431441 8.050253 9.367158 7.234410 8.165441 39 H 6.775356 9.894436 11.080558 9.497886 10.455001 40 H 7.123134 9.273647 8.911489 9.030931 9.981059 41 H 4.918591 7.251538 6.640968 6.581437 7.521561 42 H 5.267245 6.497879 2.223770 3.351856 3.512670 43 H 4.666106 6.966665 3.798408 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630581 6.149549 0.000000 10 N 15.698474 14.237283 13.665085 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431584 12 C 1.321332 2.197953 1.339556 7.200642 14.602468 13 C 3.608941 2.433207 1.453658 4.892449 12.324084 14 C 4.483130 2.890243 2.442484 3.774873 11.368314 15 C 4.964116 3.795438 3.314840 3.603995 10.971377 16 C 5.586569 4.289017 4.231398 4.024124 11.127881 17 C 6.166735 5.234502 5.155161 4.838911 11.390977 18 C 6.429925 5.897549 5.521063 5.127284 11.275283 19 C 5.686897 5.398752 4.754086 5.073510 11.463710 20 C 4.801852 4.315375 3.553543 4.521876 11.462457 21 C 5.792668 4.353046 3.768610 2.409316 9.945623 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187230 7.247506 7.169138 2.303219 7.766135 24 C 9.309885 7.570371 7.251772 1.377656 6.860268 25 C 10.640891 8.983585 8.579214 2.458635 5.385824 26 C 11.817111 10.045029 9.752163 3.743095 4.826384 27 C 13.052003 11.345064 10.983967 4.878479 3.505833 28 C 13.232555 11.694448 11.182891 5.072188 2.591202 29 C 12.202178 10.805749 10.184553 4.219985 3.506254 30 C 10.875088 9.433777 8.845827 2.835835 4.827424 31 C 14.591539 13.099015 12.550807 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588960 16.195925 33 H 2.149227 3.226973 2.128932 7.345487 14.520643 34 H 5.902485 4.280713 4.497703 4.100770 11.202008 35 H 7.461623 6.978963 6.604417 5.587476 11.057112 36 H 6.046036 4.896158 4.044030 2.566956 9.704892 37 H 10.040501 8.017502 8.055492 3.346295 7.734352 38 H 11.857100 9.960841 9.809837 4.102908 5.626899 39 H 13.959925 12.182705 11.890830 5.843226 3.488354 40 H 12.521303 11.278892 10.552398 4.848579 3.489118 41 H 10.100296 8.806516 8.111285 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954364 12.123693 43 H 4.151341 2.778082 2.083249 5.079785 12.381178 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719888 4.143920 2.696115 1.568246 0.000000 16 C 5.115318 5.056897 3.898078 2.589621 1.478262 17 C 5.832452 5.738393 4.983890 3.819808 2.449376 18 C 6.394709 5.870138 5.300775 4.368356 2.816526 19 C 5.872709 4.960473 4.503156 3.885030 2.437972 20 C 4.941530 3.921283 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594247 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617058 2.687350 23 C 8.502968 8.397655 6.064551 4.789327 4.902379 24 C 8.808653 8.382625 6.024775 4.833239 4.740570 25 C 10.211016 9.655025 7.301648 6.185092 5.972358 26 C 11.292111 10.882314 8.499743 7.339220 7.180903 27 C 12.584744 12.072598 9.697707 8.585133 8.354447 28 C 12.902697 12.175448 9.859652 8.844162 8.507160 29 C 11.977338 11.100021 8.855443 7.920873 7.522344 30 C 10.613431 9.796971 7.528730 6.552881 6.197273 31 C 14.299128 13.510744 11.216131 10.236594 9.862512 32 H 1.080591 3.137240 4.464567 4.891987 5.499666 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195346 5.483968 4.174864 2.766702 2.218417 35 H 7.450247 6.917074 6.345494 5.378437 3.813960 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268309 9.315183 7.001916 5.728461 5.882160 38 H 11.217548 11.003631 8.618979 7.404103 7.349502 39 H 13.432455 13.013859 10.621766 9.482101 9.286595 40 H 12.407603 11.373416 9.224058 8.393339 7.924018 41 H 9.942222 8.981089 6.797759 5.919254 5.502494 42 H 4.148757 2.668323 1.085122 2.174828 2.908151 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743270 4.084232 3.662963 2.647668 22 C 3.118380 4.179784 4.712362 4.634720 3.879838 23 C 4.785095 5.671176 6.420942 6.698376 6.157608 24 C 4.861566 5.630334 6.081355 6.237301 5.774001 25 C 6.106608 6.701579 6.967134 7.141676 6.827690 26 C 7.154008 7.720903 8.096404 8.395819 8.117432 27 C 8.358950 8.824568 9.067573 9.361502 9.173709 28 C 8.657233 9.038054 9.059207 9.245326 9.129755 29 C 7.821964 8.191552 8.071315 8.128465 8.010795 30 C 6.520685 6.991372 6.967629 7.001246 6.781893 31 C 10.016645 10.325752 10.263584 10.451501 10.405270 32 H 5.662573 6.310547 6.998012 6.627919 5.797525 33 H 5.513410 6.102361 5.985128 4.898262 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397463 4.404468 3.726553 2.718500 37 H 5.621056 6.457006 7.293888 7.672466 7.171126 38 H 7.188943 7.816328 8.373291 8.753842 8.425413 39 H 9.205878 9.663611 9.977315 10.338654 10.160354 40 H 8.326180 8.617741 8.320891 8.282856 8.231560 41 H 5.995484 6.455678 6.289068 6.172991 5.937017 42 H 4.304845 5.236587 5.258578 4.252263 2.951994 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702741 4.228292 32 H 6.331155 7.342327 9.050970 9.478686 10.911477 33 H 5.010432 6.458291 8.786859 8.609057 9.785824 34 H 2.952026 3.072500 4.321418 4.695991 6.030513 35 H 4.931573 5.375940 6.850082 6.427613 7.134274 36 H 1.084756 2.125642 4.475359 3.908027 4.940018 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475074 6.207045 7.351554 43 H 3.058294 4.074050 6.035942 6.088341 7.362410 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643403 12.776015 11.401630 33 H 11.073975 12.194319 12.174834 11.023079 9.775328 34 H 6.935554 8.212498 8.681271 7.985691 6.665667 35 H 8.198830 9.057258 8.981881 8.026246 7.048537 36 H 6.270955 7.330047 7.305108 6.205908 4.916719 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632115 9.740521 9.747852 8.640996 7.374904 43 H 8.488652 9.694630 9.918418 8.981460 7.667446 31 32 33 34 35 31 C 0.000000 32 H 15.054033 0.000000 33 H 13.461615 4.166459 0.000000 34 H 10.071507 5.609849 6.085944 0.000000 35 H 10.100594 8.019546 6.977645 4.187812 0.000000 36 H 8.619184 6.900444 4.881779 3.961067 5.186525 37 H 6.628317 9.737201 9.759496 5.031800 7.667883 38 H 4.579088 11.772755 11.295626 6.810876 8.526291 39 H 2.673641 14.052287 13.176609 8.979823 9.941870 40 H 2.673776 13.254815 11.196057 8.609128 8.220407 41 H 4.593491 10.782656 8.885051 6.287088 6.419921 42 H 11.050418 5.198708 2.576512 4.789808 6.249699 43 H 11.273929 4.796800 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634306 2.242992 0.000000 39 H 8.333620 4.693494 2.450771 0.000000 40 H 6.514494 6.336643 4.950947 4.298019 0.000000 41 H 4.097993 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476496 8.882476 10.717468 8.887482 43 H 3.194803 6.906400 8.552411 10.579245 9.395632 41 42 43 41 H 0.000000 42 H 6.536371 0.000000 43 H 7.010988 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202514 0.0637671 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4397092072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000006 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2843 562. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000989 0.000000082 -0.000000492 2 9 0.000000691 0.000001939 -0.000000437 3 9 0.000001297 -0.000000118 0.000000682 4 8 -0.000000447 -0.000000015 -0.000000233 5 1 -0.000000394 0.000000100 -0.000000197 6 7 0.000000874 -0.000000101 0.000000423 7 7 0.000000087 -0.000000050 0.000000074 8 7 0.000000414 -0.000000419 0.000000342 9 7 -0.000000298 -0.000000221 -0.000000038 10 7 -0.000000695 -0.000000587 -0.000000072 11 6 0.000000342 0.000000075 0.000000175 12 6 0.000000916 -0.000000448 0.000000645 13 6 0.000000258 -0.000000652 0.000000366 14 6 0.000000060 -0.000000220 0.000000107 15 6 0.000000592 0.000000329 0.000000118 16 6 0.000000326 0.000000896 -0.000000206 17 6 0.000000617 0.000001403 -0.000000241 18 6 0.000001326 0.000001255 0.000000143 19 6 0.000001474 0.000000753 0.000000422 20 6 0.000001148 0.000000364 0.000000376 21 6 0.000000118 -0.000000231 0.000000167 22 6 -0.000000309 -0.000000144 -0.000000104 23 6 -0.000001137 0.000000051 -0.000000570 24 6 -0.000000735 -0.000000171 -0.000000302 25 6 -0.000000712 -0.000000242 -0.000000259 26 6 -0.000001147 -0.000000160 -0.000000490 27 6 -0.000001124 -0.000000196 -0.000000439 28 6 -0.000000716 -0.000000415 -0.000000135 29 6 -0.000000291 -0.000000522 0.000000119 30 6 -0.000000274 -0.000000412 0.000000047 31 6 -0.000000618 -0.000000547 -0.000000186 32 1 0.000000198 0.000000348 -0.000000043 33 1 0.000001256 -0.000000628 0.000000855 34 1 -0.000000100 0.000000907 -0.000000421 35 1 0.000001534 0.000001563 0.000000105 36 1 0.000000365 -0.000000550 0.000000399 37 1 -0.000001564 0.000000159 -0.000000820 38 1 -0.000001515 -0.000000008 -0.000000739 39 1 -0.000001488 -0.000000168 -0.000000667 40 1 0.000000101 -0.000000661 0.000000312 41 1 0.000000079 -0.000000489 0.000000235 42 1 0.000000605 -0.000000841 0.000000631 43 1 -0.000000125 -0.000001007 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000057 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 140 DE= 1.09D-11 DEPred=-1.21D-11 R=-9.00D-01 Trust test=-9.00D-01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.05635531D-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: 0.53531 0.46469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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-0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.997770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734472 5.275613 7.319867 2 9 0 -1.123721 7.877732 3.771970 3 9 0 3.834736 9.718649 3.963105 4 8 0 3.139297 5.677173 4.877661 5 1 0 3.376068 5.429666 3.957824 6 7 0 5.317170 7.407702 0.969212 7 7 0 4.494011 6.002650 2.518426 8 7 0 4.996587 7.113343 3.109800 9 7 0 2.017307 7.547419 8.471933 10 7 0 -0.449377 9.374776 15.437098 11 6 0 4.706595 6.229376 1.236528 12 6 0 5.477580 7.936985 2.169231 13 6 0 4.934306 7.259667 4.554733 14 6 0 3.530829 6.986910 5.059492 15 6 0 2.381036 8.044349 4.920955 16 6 0 1.044948 7.519974 4.567178 17 6 0 0.091337 8.347350 4.105532 18 6 0 0.283897 9.777815 4.192997 19 6 0 1.559323 10.217574 4.182319 20 6 0 2.589774 9.395654 4.384934 21 6 0 3.040291 7.614712 6.291616 22 6 0 2.291257 6.927544 7.363602 23 6 0 1.091220 5.481703 8.896196 24 6 0 1.333764 6.743508 9.357615 25 6 0 0.942747 7.293566 10.668696 26 6 0 0.245935 6.522751 11.606109 27 6 0 -0.114233 7.052573 12.832120 28 6 0 0.220523 8.374475 13.142548 29 6 0 0.916322 9.154800 12.215251 30 6 0 1.271359 8.614205 10.991355 31 6 0 -0.150223 8.927976 14.412033 32 1 0 4.411153 5.520665 0.476186 33 1 0 5.924878 8.892592 2.399236 34 1 0 0.837918 6.466498 4.696124 35 1 0 -0.579261 10.398120 4.428326 36 1 0 3.647490 8.419857 6.691299 37 1 0 0.582021 4.666734 9.388068 38 1 0 -0.021406 5.496663 11.382586 39 1 0 -0.653831 6.447338 13.551119 40 1 0 1.175598 10.179246 12.456119 41 1 0 1.810270 9.212273 10.267663 42 1 0 5.279385 8.256032 4.810987 43 1 0 5.595645 6.521793 5.015352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951431 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744583 5.125981 4.313442 0.981540 0.000000 6 N 7.596863 7.039990 4.062201 4.797273 4.075819 7 N 5.585469 6.053612 4.041087 2.739922 1.910490 8 N 5.634120 6.203301 2.977524 2.938953 2.485960 9 N 2.562880 5.662581 5.324173 4.204221 5.168006 10 N 9.352100 11.780115 12.252526 11.749576 12.726808 11 C 6.837410 6.567962 4.513245 4.002399 3.132936 12 C 6.900928 6.793339 3.015169 4.232010 3.728548 13 C 4.671334 6.139578 2.757838 2.414668 2.476551 14 C 3.356297 4.910816 2.959193 1.379046 1.913800 15 C 3.720043 3.692053 2.415368 2.486032 2.958763 16 C 3.617996 2.337407 3.603053 2.806887 3.189800 17 C 4.739980 1.344683 3.989208 4.125056 4.395925 18 C 5.670212 2.401868 3.558765 5.043544 5.340714 19 C 5.856438 3.583570 2.339762 4.857474 5.125917 20 C 5.130312 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874095 3.237230 2.400651 3.214616 22 C 1.743788 5.046262 4.662186 2.909038 3.875536 23 C 1.714952 6.074917 7.057902 4.514582 5.441577 24 C 2.543167 6.206862 6.648839 4.946413 5.920720 25 C 3.989188 7.223322 7.694776 6.401066 7.377735 26 C 4.705632 8.067569 9.028221 7.372826 8.335996 27 C 6.079492 9.153484 10.067857 8.703481 9.673115 28 C 6.767466 9.479529 9.956481 9.170770 10.148326 29 C 6.299385 8.779618 8.771145 8.418773 9.386803 30 C 4.984024 7.641880 7.562209 7.035098 8.002603 31 C 8.196991 10.735999 11.210940 10.596835 11.574256 32 H 7.352594 6.859504 5.487616 4.584222 3.633385 33 H 7.406392 7.252385 2.738019 4.923512 4.573564 34 H 3.017622 2.587213 4.482714 2.439741 2.839421 35 H 6.320953 2.660752 4.490154 6.026352 6.368010 36 H 3.733765 5.619683 3.027369 3.327139 4.060394 37 H 2.444654 6.690338 8.095197 5.282463 6.154373 38 H 4.431440 8.050222 9.367161 7.234410 8.165440 39 H 6.775356 9.894372 11.080557 9.497887 10.455002 40 H 7.123134 9.273526 8.911479 9.030935 9.981061 41 H 4.918591 7.251437 6.640959 6.581441 7.521563 42 H 5.267237 6.497880 2.223772 3.351856 3.512670 43 H 4.666092 6.966668 3.798409 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630582 6.149553 0.000000 10 N 15.698476 14.237289 13.665097 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200646 14.602477 13 C 3.608941 2.433207 1.453658 4.892457 12.324106 14 C 4.483131 2.890242 2.442484 3.774874 11.368318 15 C 4.964118 3.795437 3.314840 3.603982 10.971351 16 C 5.586577 4.289020 4.231401 4.024096 11.127823 17 C 6.166746 5.234506 5.155166 4.838875 11.390889 18 C 6.429934 5.897551 5.521067 5.127248 11.275192 19 C 5.686901 5.398751 4.754086 5.073487 11.463648 20 C 4.801853 4.315373 3.553542 4.521864 11.462425 21 C 5.792669 4.353046 3.768610 2.409317 9.945624 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247504 7.169137 2.303219 7.766135 24 C 9.309886 7.570372 7.251775 1.377656 6.860268 25 C 10.640892 8.983587 8.579220 2.458635 5.385824 26 C 11.817112 10.045030 9.752167 3.743095 4.826383 27 C 13.052004 11.345066 10.983974 4.878479 3.505832 28 C 13.232556 11.694452 11.182901 5.072188 2.591202 29 C 12.202180 10.805754 10.184565 4.219985 3.506254 30 C 10.875090 9.433781 8.845837 2.835835 4.827424 31 C 14.591540 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226972 2.128932 7.345492 14.520657 34 H 5.902494 4.280717 4.497707 4.100742 11.201952 35 H 7.461633 6.978966 6.604420 5.587434 11.056996 36 H 6.046037 4.896157 4.044030 2.566964 9.704905 37 H 10.040501 8.017500 8.055491 3.346295 7.734352 38 H 11.857100 9.960841 9.809838 4.102908 5.626898 39 H 13.959926 12.182707 11.890835 5.843226 3.488354 40 H 12.521305 11.278898 10.552412 4.848579 3.489119 41 H 10.100298 8.806521 8.111297 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954373 12.123718 43 H 4.151340 2.778083 2.083250 5.079800 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611937 1.516220 0.000000 15 C 4.719889 4.143922 2.696114 1.568245 0.000000 16 C 5.115323 5.056903 3.898079 2.589621 1.478262 17 C 5.832460 5.738403 4.983892 3.819809 2.449376 18 C 6.394715 5.870146 5.300775 4.368356 2.816526 19 C 5.872710 4.960478 4.503156 3.885030 2.437971 20 C 4.941528 3.921284 3.176177 2.672575 1.468644 21 C 5.499967 4.799822 2.594246 1.467274 1.580480 22 C 6.622864 6.176821 3.871144 2.617058 2.687348 23 C 8.502968 8.397656 6.064550 4.789326 4.902379 24 C 8.808653 8.382628 6.024782 4.833239 4.740561 25 C 10.211015 9.655030 7.301659 6.185093 5.972343 26 C 11.292110 10.882317 8.499751 7.339221 7.180891 27 C 12.584743 12.072603 9.697719 8.585134 8.354431 28 C 12.902697 12.175455 9.859670 8.844165 8.507137 29 C 11.977338 11.100030 8.855465 7.920877 7.522317 30 C 10.613430 9.796979 7.528749 6.552885 6.197248 31 C 14.299128 13.510752 11.216152 10.236597 9.862486 32 H 1.080591 3.137240 4.464567 4.891987 5.499666 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195353 5.483975 4.174865 2.766701 2.218418 35 H 7.450254 6.917082 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750791 2.174797 2.208852 37 H 9.268309 9.315183 7.001914 5.728460 5.882162 38 H 11.217547 11.003633 8.618982 7.404103 7.349498 39 H 13.432454 13.013863 10.621776 9.482102 9.286582 40 H 12.407603 11.373427 9.224084 8.393343 7.923986 41 H 9.942222 8.981098 6.797782 5.919258 5.502464 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084229 3.662962 2.647670 22 C 3.118373 4.179774 4.712354 4.634716 3.879838 23 C 4.785090 5.671169 6.420937 6.698375 6.157610 24 C 4.861543 5.630302 6.081325 6.237283 5.773993 25 C 6.106572 6.701528 6.967084 7.141644 6.827674 26 C 7.153980 7.720862 8.096364 8.395794 8.117420 27 C 8.358913 8.824513 9.067519 9.361467 9.173692 28 C 8.657183 9.037980 9.059130 9.245274 9.129729 29 C 7.821907 8.191466 8.071225 8.128403 8.010763 30 C 6.520633 6.991296 6.967550 7.001192 6.781864 31 C 10.016590 10.325669 10.263498 10.451443 10.405240 32 H 5.662578 6.310555 6.998018 6.627919 5.797523 33 H 5.513417 6.102371 5.985137 4.898268 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397461 4.404465 3.726554 2.718503 37 H 5.621055 6.457003 7.293887 7.672468 7.171129 38 H 7.188929 7.816307 8.373272 8.753831 8.425410 39 H 9.205846 9.663563 9.977268 10.338624 10.160339 40 H 8.326114 8.617642 8.320785 8.282782 8.231520 41 H 5.995425 6.455593 6.288977 6.172926 5.936982 42 H 4.304844 5.236587 5.258577 4.252262 2.951993 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050969 9.478684 10.911474 33 H 5.010434 6.458293 8.786860 8.609061 9.785831 34 H 2.952023 3.072490 4.321410 4.695966 6.030476 35 H 4.931569 5.375930 6.850075 6.427576 7.134212 36 H 1.084756 2.125643 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759909 4.148450 6.475073 6.207051 7.351566 43 H 3.058293 4.074052 6.035941 6.088353 7.362431 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247451 13.643398 12.776010 11.401626 33 H 11.073981 12.194326 12.174845 11.023091 9.775339 34 H 6.935524 8.212460 8.681222 7.985636 6.665617 35 H 8.198780 9.057189 8.981784 8.026133 7.048439 36 H 6.270960 7.330055 7.305120 6.205922 4.916732 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632124 9.740534 9.747872 8.641020 7.374925 43 H 8.488668 9.694653 9.918452 8.981500 7.667481 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461627 4.166458 0.000000 34 H 10.071454 5.609856 6.085950 0.000000 35 H 10.100485 8.019553 6.977654 4.187812 0.000000 36 H 8.619197 6.900443 4.881780 3.961064 5.186520 37 H 6.628317 9.737201 9.759496 5.031795 7.667881 38 H 4.579089 11.772754 11.295628 6.810859 8.526267 39 H 2.673641 14.052283 13.176615 8.979790 9.941810 40 H 2.673776 13.254809 11.196072 8.609067 8.220273 41 H 4.593491 10.782652 8.885063 6.287034 6.419809 42 H 11.050441 5.198708 2.576512 4.789808 6.249697 43 H 11.273968 4.796801 3.545863 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634308 2.242991 0.000000 39 H 8.333627 4.693493 2.450771 0.000000 40 H 6.514510 6.336643 4.950947 4.298020 0.000000 41 H 4.098010 4.790011 4.289971 4.949520 2.475314 42 H 2.495094 7.476494 8.882479 10.717479 8.887511 43 H 3.194802 6.906397 8.552417 10.579264 9.395679 41 42 43 41 H 0.000000 42 H 6.536396 0.000000 43 H 7.011029 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406497681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000019 -0.000006 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2720 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2491 821. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000969 0.000000113 -0.000000549 2 9 0.000000620 0.000001929 -0.000000480 3 9 0.000001336 -0.000000110 0.000000651 4 8 -0.000000434 -0.000000038 -0.000000184 5 1 -0.000000410 0.000000106 -0.000000244 6 7 0.000000870 -0.000000184 0.000000552 7 7 0.000000034 -0.000000101 0.000000100 8 7 0.000000506 -0.000000466 0.000000448 9 7 -0.000000231 -0.000000235 0.000000036 10 7 -0.000000671 -0.000000512 0.000000106 11 6 0.000000412 0.000000140 0.000000036 12 6 0.000000830 -0.000000319 0.000000521 13 6 0.000000236 -0.000000647 0.000000332 14 6 0.000000192 -0.000000039 0.000000148 15 6 0.000000334 0.000000146 0.000000104 16 6 0.000000382 0.000000872 -0.000000205 17 6 0.000000775 0.000001357 -0.000000164 18 6 0.000001277 0.000001293 0.000000084 19 6 0.000001466 0.000000799 0.000000419 20 6 0.000001200 0.000000306 0.000000505 21 6 0.000000098 -0.000000210 0.000000121 22 6 -0.000000414 -0.000000193 -0.000000139 23 6 -0.000001232 0.000000043 -0.000000583 24 6 -0.000000696 -0.000000116 -0.000000315 25 6 -0.000000734 -0.000000242 -0.000000258 26 6 -0.000001206 -0.000000133 -0.000000486 27 6 -0.000001172 -0.000000264 -0.000000485 28 6 -0.000000655 -0.000000371 -0.000000140 29 6 -0.000000235 -0.000000548 0.000000092 30 6 -0.000000239 -0.000000392 0.000000064 31 6 -0.000000671 -0.000000635 -0.000000318 32 1 0.000000210 0.000000317 -0.000000016 33 1 0.000001268 -0.000000644 0.000000859 34 1 -0.000000084 0.000000992 -0.000000435 35 1 0.000001516 0.000001553 0.000000085 36 1 0.000000366 -0.000000547 0.000000390 37 1 -0.000001543 0.000000160 -0.000000811 38 1 -0.000001541 0.000000026 -0.000000754 39 1 -0.000001517 -0.000000146 -0.000000666 40 1 0.000000151 -0.000000679 0.000000348 41 1 0.000000109 -0.000000520 0.000000256 42 1 0.000000610 -0.000000848 0.000000639 43 1 -0.000000144 -0.000001015 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000654 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 0.000000027 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 141 DE= -4.87D-11 DEPred=-3.00D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.34658275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806422D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 0.00000 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2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 -0.00000 0.00000 0.00000 0.00000 2.14630 A47 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 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-2.56365 D41 2.45020 -0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 -0.00000 -0.00000 -0.07544 D43 0.10062 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67405 D45 -2.36192 0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32271 D52 -0.80443 -0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 -0.00000 -0.00000 0.02924 D54 3.04149 0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48998 D57 1.18967 -0.00000 0.00000 -0.00000 -0.00000 1.18966 D58 -2.08127 -0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 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-0.00000 -0.00000 0.00018 D96 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.893447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734427 5.275630 7.319852 2 9 0 -1.123718 7.877714 3.771915 3 9 0 3.834729 9.718653 3.963106 4 8 0 3.139296 5.677177 4.877667 5 1 0 3.376073 5.429668 3.957833 6 7 0 5.317191 7.407699 0.969229 7 7 0 4.494027 6.002649 2.518442 8 7 0 4.996595 7.113346 3.109815 9 7 0 2.017294 7.547424 8.471933 10 7 0 -0.449319 9.374758 15.437129 11 6 0 4.706619 6.229372 1.236545 12 6 0 5.477590 7.936988 2.169247 13 6 0 4.934301 7.259675 4.554747 14 6 0 3.530821 6.986916 5.059495 15 6 0 2.381025 8.044349 4.920943 16 6 0 1.044943 7.519968 4.567152 17 6 0 0.091335 8.347338 4.105492 18 6 0 0.283887 9.777805 4.192954 19 6 0 1.559312 10.217569 4.182292 20 6 0 2.589764 9.395654 4.384922 21 6 0 3.040269 7.614721 6.291613 22 6 0 2.291231 6.927554 7.363596 23 6 0 1.091182 5.481717 8.896185 24 6 0 1.333745 6.743516 9.357612 25 6 0 0.942743 7.293568 10.668700 26 6 0 0.245935 6.522752 11.606115 27 6 0 -0.114218 7.052568 12.832132 28 6 0 0.220550 8.374467 13.142565 29 6 0 0.916345 9.154793 12.215267 30 6 0 1.271367 8.614203 10.991364 31 6 0 -0.150180 8.927961 14.412058 32 1 0 4.411186 5.520657 0.476203 33 1 0 5.924884 8.892596 2.399252 34 1 0 0.837916 6.466491 4.696098 35 1 0 -0.579277 10.398107 4.428270 36 1 0 3.647460 8.419871 6.691297 37 1 0 0.581976 4.666751 9.388053 38 1 0 -0.021414 5.496666 11.382589 39 1 0 -0.653813 6.447332 13.551134 40 1 0 1.175630 10.179235 12.456139 41 1 0 1.810275 9.212272 10.267671 42 1 0 5.279376 8.256042 4.811001 43 1 0 5.595639 6.521804 5.015374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246684 0.000000 3 F 5.951425 5.292617 0.000000 4 O 2.845903 4.923244 4.201615 0.000000 5 H 3.744583 5.125974 4.313442 0.981540 0.000000 6 N 7.596863 7.039977 4.062204 4.797273 4.075819 7 N 5.585471 6.053603 4.041090 2.739922 1.910491 8 N 5.634124 6.203295 2.977526 2.938953 2.485960 9 N 2.562880 5.662615 5.324174 4.204219 5.168005 10 N 9.352100 11.780202 12.252532 11.749574 12.726807 11 C 6.837410 6.567950 4.513248 4.002399 3.132936 12 C 6.900930 6.793330 3.015170 4.232010 3.728548 13 C 4.671342 6.139576 2.757838 2.414668 2.476552 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720034 3.692052 2.415368 2.486031 2.958760 16 C 3.617983 2.337407 3.603053 2.806886 3.189795 17 C 4.739964 1.344683 3.989207 4.125055 4.395920 18 C 5.670197 2.401868 3.558765 5.043544 5.340710 19 C 5.856425 3.583570 2.339762 4.857474 5.125915 20 C 5.130303 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874097 3.237227 2.400650 3.214615 22 C 1.743788 5.046271 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057899 4.514583 5.441577 24 C 2.543167 6.206895 6.648839 4.946412 5.920720 25 C 3.989188 7.223374 7.694778 6.401064 7.377734 26 C 4.705632 8.067624 9.028223 7.372824 8.335995 27 C 6.079492 9.153551 10.067861 8.703480 9.673114 28 C 6.767466 9.479604 9.956486 9.170768 10.148324 29 C 6.299385 8.779691 8.771150 8.418770 9.386802 30 C 4.984024 7.641943 7.562212 7.035096 8.002601 31 C 8.196991 10.736081 11.210946 10.596832 11.574254 32 H 7.352592 6.859489 5.487619 4.584222 3.633384 33 H 7.406395 7.252377 2.738021 4.923512 4.573564 34 H 3.017609 2.587213 4.482714 2.439740 2.839415 35 H 6.320937 2.660751 4.490154 6.026352 6.368005 36 H 3.733769 5.619685 3.027364 3.327139 4.060393 37 H 2.444654 6.690343 8.095194 5.282464 6.154374 38 H 4.431441 8.050268 9.367163 7.234409 8.165440 39 H 6.775356 9.894439 11.080561 9.497885 10.455001 40 H 7.123134 9.273604 8.911484 9.030932 9.981059 41 H 4.918591 7.251497 6.640963 6.581438 7.521561 42 H 5.267244 6.497880 2.223772 3.351856 3.512670 43 H 4.666104 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630580 6.149550 0.000000 10 N 15.698474 14.237284 13.665088 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602470 13 C 3.608941 2.433207 1.453658 4.892451 12.324089 14 C 4.483130 2.890242 2.442484 3.774873 11.368315 15 C 4.964116 3.795435 3.314840 3.603993 10.971371 16 C 5.586569 4.289015 4.231398 4.024119 11.127869 17 C 6.166736 5.234500 5.155161 4.838904 11.390957 18 C 6.429926 5.897547 5.521064 5.127276 11.275261 19 C 5.686897 5.398750 4.754086 5.073504 11.463695 20 C 4.801852 4.315373 3.553543 4.521873 11.462450 21 C 5.792668 4.353045 3.768610 2.409316 9.945623 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247505 7.169138 2.303219 7.766135 24 C 9.309885 7.570371 7.251773 1.377656 6.860268 25 C 10.640891 8.983585 8.579215 2.458635 5.385824 26 C 11.817111 10.045028 9.752163 3.743095 4.826384 27 C 13.052003 11.345063 10.983968 4.878479 3.505833 28 C 13.232555 11.694448 11.182894 5.072188 2.591202 29 C 12.202179 10.805750 10.184557 4.219985 3.506254 30 C 10.875088 9.433778 8.845831 2.835835 4.827424 31 C 14.591539 13.099016 12.550810 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195923 33 H 2.149227 3.226973 2.128933 7.345489 14.520647 34 H 5.902485 4.280710 4.497703 4.100766 11.201997 35 H 7.461625 6.978961 6.604418 5.587467 11.057084 36 H 6.046036 4.896157 4.044031 2.566958 9.704895 37 H 10.040501 8.017501 8.055492 3.346295 7.734353 38 H 11.857100 9.960840 9.809834 4.102908 5.626899 39 H 13.959926 12.182704 11.890829 5.843226 3.488354 40 H 12.521303 11.278894 10.552403 4.848579 3.489118 41 H 10.100296 8.806518 8.111290 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954367 12.123699 43 H 4.151341 2.778082 2.083249 5.079788 12.381189 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143921 2.696115 1.568245 0.000000 16 C 5.115316 5.056898 3.898078 2.589621 1.478262 17 C 5.832451 5.738395 4.983890 3.819809 2.449376 18 C 6.394708 5.870140 5.300775 4.368356 2.816526 19 C 5.872707 4.960475 4.503156 3.885030 2.437971 20 C 4.941528 3.921283 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617058 2.687350 23 C 8.502968 8.397656 6.064551 4.789327 4.902379 24 C 8.808653 8.382626 6.024777 4.833239 4.740569 25 C 10.211015 9.655026 7.301651 6.185092 5.972356 26 C 11.292111 10.882314 8.499742 7.339220 7.180904 27 C 12.584744 12.072599 9.697708 8.585133 8.354446 28 C 12.902696 12.175450 9.859657 8.844163 8.507155 29 C 11.977338 11.100024 8.855451 7.920874 7.522335 30 C 10.613430 9.796974 7.528737 6.552883 6.197264 31 C 14.299127 13.510746 11.216136 10.236594 9.862506 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195344 5.483969 4.174864 2.766702 2.218418 35 H 7.450246 6.917076 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268309 9.315184 7.001916 5.728461 5.882161 38 H 11.217547 11.003631 8.618975 7.404103 7.349508 39 H 13.432455 13.013859 10.621765 9.482101 9.286597 40 H 12.407602 11.373420 9.224068 8.393340 7.924007 41 H 9.942221 8.981093 6.797770 5.919255 5.502481 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662962 2.647668 22 C 3.118379 4.179782 4.712360 4.634718 3.879838 23 C 4.785095 5.671175 6.420940 6.698375 6.157608 24 C 4.861563 5.630329 6.081349 6.237297 5.773999 25 C 6.106602 6.701569 6.967123 7.141669 6.827687 26 C 7.154010 7.720904 8.096404 8.395819 8.117434 27 C 8.358948 8.824564 9.067569 9.361500 9.173709 28 C 8.657223 9.038038 9.059189 9.245313 9.129749 29 C 7.821947 8.191525 8.071286 8.128444 8.010784 30 C 6.520669 6.991347 6.967601 7.001226 6.781882 31 C 10.016633 10.325733 10.263564 10.451487 10.405263 32 H 5.662570 6.310545 6.998010 6.627916 5.797522 33 H 5.513413 6.102365 5.985132 4.898266 3.913947 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397462 4.404466 3.726552 2.718500 37 H 5.621056 6.457005 7.293887 7.672465 7.171126 38 H 7.188953 7.816341 8.373303 8.753851 8.425420 39 H 9.205881 9.663613 9.977317 10.338656 10.160356 40 H 8.326157 8.617705 8.320852 8.282827 8.231544 41 H 5.995460 6.455643 6.289028 6.172961 5.937001 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050969 9.478684 10.911476 33 H 5.010434 6.458293 8.786860 8.609058 9.785826 34 H 2.952026 3.072499 4.321418 4.695988 6.030507 35 H 4.931571 5.375937 6.850079 6.427605 7.134260 36 H 1.084756 2.125642 4.475359 3.908028 4.940019 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148450 6.475074 6.207046 7.351557 43 H 3.058295 4.074051 6.035943 6.088344 7.362415 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643401 12.776012 11.401628 33 H 11.073976 12.194320 12.174838 11.023084 9.775333 34 H 6.935556 8.212496 8.681263 7.985676 6.665653 35 H 8.198829 9.057252 8.981858 8.026209 7.048503 36 H 6.270954 7.330048 7.305111 6.205912 4.916723 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632115 9.740522 9.747857 8.641005 7.374911 43 H 8.488651 9.694632 9.918426 8.981474 7.667459 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461619 4.166459 0.000000 34 H 10.071497 5.609846 6.085946 0.000000 35 H 10.100568 8.019543 6.977650 4.187812 0.000000 36 H 8.619187 6.900443 4.881780 3.961067 5.186522 37 H 6.628317 9.737201 9.759497 5.031800 7.667881 38 H 4.579089 11.772756 11.295625 6.810886 8.526305 39 H 2.673641 14.052286 13.176610 8.979826 9.941872 40 H 2.673776 13.254812 11.196063 8.609108 8.220357 41 H 4.593491 10.782653 8.885056 6.287068 6.419873 42 H 11.050424 5.198708 2.576512 4.789809 6.249699 43 H 11.273939 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634304 2.242991 0.000000 39 H 8.333620 4.693494 2.450771 0.000000 40 H 6.514500 6.336643 4.950947 4.298020 0.000000 41 H 4.098000 4.790011 4.289971 4.949520 2.475315 42 H 2.495096 7.476496 8.882472 10.717467 8.887494 43 H 3.194804 6.906400 8.552404 10.579243 9.395651 41 42 43 41 H 0.000000 42 H 6.536382 0.000000 43 H 7.011007 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202517 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4399710592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000026 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2475. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3428 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1178 246. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000959 0.000000019 -0.000000447 2 9 0.000000748 0.000001961 -0.000000399 3 9 0.000001235 -0.000000147 0.000000709 4 8 -0.000000438 -0.000000036 -0.000000271 5 1 -0.000000406 0.000000058 -0.000000184 6 7 0.000000863 -0.000000028 0.000000354 7 7 0.000000144 0.000000018 0.000000086 8 7 0.000000403 -0.000000420 0.000000278 9 7 -0.000000403 -0.000000206 -0.000000066 10 7 -0.000000707 -0.000000647 -0.000000237 11 6 0.000000290 -0.000000004 0.000000248 12 6 0.000000933 -0.000000498 0.000000747 13 6 0.000000272 -0.000000646 0.000000328 14 6 -0.000000003 -0.000000255 0.000000095 15 6 0.000000762 0.000000459 0.000000101 16 6 0.000000277 0.000000912 -0.000000223 17 6 0.000000476 0.000001346 -0.000000259 18 6 0.000001419 0.000001312 0.000000164 19 6 0.000001573 0.000000645 0.000000464 20 6 0.000001059 0.000000443 0.000000246 21 6 0.000000140 -0.000000217 0.000000156 22 6 -0.000000276 -0.000000127 -0.000000048 23 6 -0.000001068 0.000000068 -0.000000552 24 6 -0.000000756 -0.000000177 -0.000000314 25 6 -0.000000701 -0.000000240 -0.000000250 26 6 -0.000001130 -0.000000141 -0.000000563 27 6 -0.000001197 -0.000000294 -0.000000472 28 6 -0.000000715 -0.000000478 -0.000000242 29 6 -0.000000193 -0.000000439 0.000000038 30 6 -0.000000247 -0.000000493 0.000000032 31 6 -0.000000666 -0.000000385 0.000000184 32 1 0.000000183 0.000000359 -0.000000064 33 1 0.000001254 -0.000000630 0.000000853 34 1 -0.000000104 0.000000852 -0.000000413 35 1 0.000001506 0.000001574 0.000000135 36 1 0.000000370 -0.000000549 0.000000416 37 1 -0.000001559 0.000000159 -0.000000824 38 1 -0.000001547 0.000000005 -0.000000739 39 1 -0.000001536 -0.000000151 -0.000000665 40 1 0.000000114 -0.000000654 0.000000338 41 1 0.000000108 -0.000000496 0.000000263 42 1 0.000000605 -0.000000831 0.000000632 43 1 -0.000000123 -0.000001002 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000654 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 0.000000078 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.96D-11 DEPred=-5.89D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.53808308D-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= 7.02806426D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45496 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 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2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12509 0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00001 0.00001 -0.00778 D4 3.14014 -0.00000 0.00000 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0.00000 0.00002 0.00002 2.45021 D42 -0.07544 -0.00000 0.00000 0.00001 0.00001 -0.07543 D43 0.10062 -0.00000 0.00000 -0.00001 -0.00001 0.10061 D44 2.67405 0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 -0.00001 -0.00001 -2.36193 D46 0.21152 0.00000 0.00000 -0.00000 -0.00000 0.21151 D47 -2.85202 -0.00000 0.00000 -0.00001 -0.00001 -2.85203 D48 0.30403 -0.00000 0.00000 -0.00001 -0.00001 0.30402 D49 -0.25662 -0.00000 0.00000 -0.00001 -0.00001 -0.25663 D50 2.89942 0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 -0.00000 0.00000 -0.00001 -0.00001 2.32271 D52 -0.80443 -0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 -0.00000 0.00000 0.00001 0.00001 0.02925 D54 3.04149 0.00000 0.00000 0.00001 0.00001 3.04150 D55 -2.52227 -0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00001 0.00001 1.18968 D58 -2.08127 0.00000 0.00000 0.00001 0.00001 -2.08126 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21533 D60 -2.56699 0.00000 0.00000 0.00001 0.00001 -2.56698 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31323 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25662 D72 2.69707 -0.00000 0.00000 -0.00001 -0.00001 2.69707 D73 2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 -0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09039 0.00000 0.00000 0.00009 0.00009 -0.09031 D76 3.02404 0.00000 0.00000 0.00009 0.00009 3.02412 D77 1.24876 0.00000 0.00000 0.00008 0.00008 1.24884 D78 -1.91999 0.00000 0.00000 0.00008 0.00008 -1.91991 D79 -2.68709 0.00000 0.00000 0.00008 0.00008 -2.68701 D80 0.42734 0.00000 0.00000 0.00008 0.00008 0.42742 D81 0.00529 -0.00000 0.00000 -0.00001 -0.00001 0.00528 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D84 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D85 3.14022 -0.00000 0.00000 -0.00002 -0.00002 3.14019 D86 -0.00139 0.00000 0.00000 -0.00002 -0.00002 -0.00141 D87 -0.00214 0.00000 0.00000 -0.00002 -0.00002 -0.00216 D88 3.13944 0.00000 0.00000 -0.00002 -0.00002 3.13942 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D93 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-6.892934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734582 5.275572 7.319901 2 9 0 -1.123730 7.877779 3.772104 3 9 0 3.834754 9.718637 3.963097 4 8 0 3.139303 5.677163 4.877647 5 1 0 3.376055 5.429662 3.957803 6 7 0 5.317115 7.407708 0.969171 7 7 0 4.493969 6.002652 2.518388 8 7 0 4.996570 7.113334 3.109762 9 7 0 2.017340 7.547405 8.471933 10 7 0 -0.449520 9.374822 15.437020 11 6 0 4.706532 6.229386 1.236489 12 6 0 5.477554 7.936979 2.169192 13 6 0 4.934318 7.259645 4.554698 14 6 0 3.530850 6.986894 5.059483 15 6 0 2.381066 8.044347 4.920982 16 6 0 1.044961 7.519989 4.567240 17 6 0 0.091345 8.347380 4.105632 18 6 0 0.283923 9.777842 4.193105 19 6 0 1.559354 10.217586 4.182390 20 6 0 2.589803 9.395653 4.384965 21 6 0 3.040346 7.614689 6.291625 22 6 0 2.291319 6.927520 7.363615 23 6 0 1.091310 5.481669 8.896222 24 6 0 1.333810 6.743490 9.357621 25 6 0 0.942757 7.293560 10.668686 26 6 0 0.245940 6.522747 11.606096 27 6 0 -0.114265 7.052581 12.832090 28 6 0 0.220457 8.374496 13.142503 29 6 0 0.916261 9.154819 12.215210 30 6 0 1.271336 8.614211 10.991330 31 6 0 -0.150331 8.928011 14.411971 32 1 0 4.411067 5.520686 0.476145 33 1 0 5.924868 8.892578 2.399197 34 1 0 0.837924 6.466514 4.696184 35 1 0 -0.579220 10.398155 4.428471 36 1 0 3.647561 8.419824 6.691303 37 1 0 0.582130 4.666694 9.388101 38 1 0 -0.021377 5.496649 11.382584 39 1 0 -0.653869 6.447348 13.551088 40 1 0 1.175510 10.179274 12.456065 41 1 0 1.810250 9.212278 10.267640 42 1 0 5.279410 8.256007 4.810953 43 1 0 5.595663 6.521763 5.015297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246741 0.000000 3 F 5.951444 5.292618 0.000000 4 O 2.845896 4.923249 4.201615 0.000000 5 H 3.744580 5.125995 4.313438 0.981540 0.000000 6 N 7.596863 7.040021 4.062190 4.797274 4.075819 7 N 5.585462 6.053631 4.041076 2.739921 1.910488 8 N 5.634111 6.203317 2.977516 2.938953 2.485959 9 N 2.562880 5.662496 5.324176 4.204224 5.168008 10 N 9.352100 11.779897 12.252515 11.749583 12.726812 11 C 6.837408 6.567990 4.513232 4.002398 3.132935 12 C 6.900923 6.793364 3.015161 4.232011 3.728548 13 C 4.671318 6.139584 2.757839 2.414669 2.476551 14 C 3.356292 4.910818 2.959196 1.379046 1.913801 15 C 3.720063 3.692053 2.415368 2.486033 2.958766 16 C 3.618029 2.337408 3.603053 2.806889 3.189809 17 C 4.740016 1.344683 3.989208 4.125059 4.395936 18 C 5.670247 2.401868 3.558765 5.043546 5.340722 19 C 5.856465 3.583570 2.339762 4.857475 5.125920 20 C 5.130333 4.058309 1.353586 3.791023 4.065679 21 C 2.869467 4.874087 3.237240 2.400653 3.214618 22 C 1.743788 5.046237 4.662194 2.909039 3.875537 23 C 1.714952 6.074893 7.057911 4.514580 5.441575 24 C 2.543168 6.206780 6.648843 4.946415 5.920721 25 C 3.989188 7.223193 7.694775 6.401069 7.377737 26 C 4.705631 8.067437 9.028219 7.372828 8.335997 27 C 6.079492 9.153323 10.067852 8.703485 9.673116 28 C 6.767466 9.479343 9.956473 9.170775 10.148328 29 C 6.299385 8.779432 8.771138 8.418779 9.386807 30 C 4.984024 7.641721 7.562204 7.035103 8.002606 31 C 8.196991 10.735794 11.210930 10.596841 11.574259 32 H 7.352595 6.859534 5.487601 4.584221 3.633383 33 H 7.406387 7.252408 2.738016 4.923513 4.573564 34 H 3.017653 2.587215 4.482713 2.439743 2.839432 35 H 6.320989 2.660753 4.490154 6.026353 6.368018 36 H 3.733758 5.619676 3.027386 3.327140 4.060395 37 H 2.444654 6.690325 8.095207 5.282460 6.154371 38 H 4.431440 8.050116 9.367162 7.234411 8.165440 39 H 6.775355 9.894212 11.080552 9.497890 10.455002 40 H 7.123134 9.273326 8.911469 9.030942 9.981066 41 H 4.918592 7.251284 6.640955 6.581447 7.521567 42 H 5.267221 6.497882 2.223776 3.351856 3.512670 43 H 4.666062 6.966674 3.798411 2.601154 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197528 6.630584 6.149561 0.000000 10 N 15.698480 14.237298 13.665120 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431582 12 C 1.321332 2.197953 1.339556 7.200653 14.602496 13 C 3.608942 2.433207 1.453658 4.892474 12.324148 14 C 4.483133 2.890241 2.442485 3.774878 11.368326 15 C 4.964122 3.795436 3.314840 3.603956 10.971301 16 C 5.586592 4.289028 4.231409 4.024041 11.127714 17 C 6.166770 5.234520 5.155178 4.838802 11.390721 18 C 6.429954 5.897561 5.521075 5.127178 11.275016 19 C 5.686912 5.398753 4.754089 5.073441 11.463530 20 C 4.801855 4.315370 3.553541 4.521840 11.462366 21 C 5.792671 4.353045 3.768610 2.409318 9.945627 22 C 7.090483 5.402155 5.044619 1.299111 8.870251 23 C 9.187229 7.247501 7.169135 2.303219 7.766134 24 C 9.309887 7.570373 7.251781 1.377656 6.860268 25 C 10.640894 8.983590 8.579231 2.458635 5.385824 26 C 11.817113 10.045033 9.752177 3.743095 4.826383 27 C 13.052006 11.345070 10.983988 4.878479 3.505832 28 C 13.232559 11.694459 11.182919 5.072188 2.591202 29 C 12.202184 10.805762 10.184584 4.219985 3.506255 30 C 10.875094 9.433788 8.845853 2.835835 4.827425 31 C 14.591544 13.099029 12.550839 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195908 33 H 2.149227 3.226972 2.128932 7.345502 14.520683 34 H 5.902510 4.280727 4.497715 4.100687 11.201845 35 H 7.461655 6.978976 6.604428 5.587351 11.056771 36 H 6.046039 4.896156 4.044029 2.566979 9.704930 37 H 10.040500 8.017495 8.055487 3.346295 7.734351 38 H 11.857100 9.960841 9.809844 4.102908 5.626898 39 H 13.959927 12.182711 11.890848 5.843226 3.488353 40 H 12.521311 11.278908 10.552434 4.848580 3.489120 41 H 10.100303 8.806529 8.111314 2.457489 5.644065 42 H 3.934504 3.309135 2.068756 4.954391 12.123765 43 H 4.151340 2.778085 2.083250 5.079829 12.381296 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611939 1.516220 0.000000 15 C 4.719891 4.143926 2.696112 1.568245 0.000000 16 C 5.115336 5.056916 3.898081 2.589621 1.478262 17 C 5.832481 5.738422 4.983896 3.819810 2.449377 18 C 6.394731 5.870162 5.300777 4.368356 2.816526 19 C 5.872717 4.960487 4.503156 3.885030 2.437970 20 C 4.941528 3.921287 3.176176 2.672576 1.468644 21 C 5.499967 4.799824 2.594244 1.467274 1.580480 22 C 6.622864 6.176823 3.871146 2.617057 2.687343 23 C 8.502965 8.397655 6.064548 4.789324 4.902378 24 C 8.808651 8.382634 6.024794 4.833241 4.740542 25 C 10.211014 9.655039 7.301682 6.185097 5.972312 26 C 11.292108 10.882325 8.499772 7.339224 7.180862 27 C 12.584741 12.072614 9.697747 8.585139 8.354394 28 C 12.902695 12.175470 9.859705 8.844171 8.507094 29 C 11.977338 11.100046 8.855502 7.920884 7.522271 30 C 10.613430 9.796992 7.528780 6.552891 6.197207 31 C 14.299127 13.510769 11.216191 10.236604 9.862439 32 H 1.080591 3.137239 4.464567 4.891986 5.499668 33 H 3.151004 1.079890 2.879904 4.054636 4.431414 34 H 5.195367 5.483988 4.174868 2.766700 2.218418 35 H 7.450272 6.917098 6.345493 5.378434 3.813957 36 H 5.972808 4.902194 2.750789 2.174798 2.208853 37 H 9.268306 9.315181 7.001909 5.728457 5.882165 38 H 11.217543 11.003638 8.618997 7.404104 7.349476 39 H 13.432451 13.013873 10.621802 9.482106 9.286547 40 H 12.407604 11.373445 9.224125 8.393352 7.923936 41 H 9.942223 8.981113 6.797815 5.919265 5.502422 42 H 4.148756 2.668323 1.085123 2.174828 2.908145 43 H 3.892998 3.180739 1.092702 2.117015 3.558200 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773037 2.378784 1.349153 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638945 3.743262 4.084223 3.662961 2.647673 22 C 3.118356 4.179754 4.712336 4.634706 3.879837 23 C 4.785079 5.671153 6.420925 6.698372 6.157612 24 C 4.861496 5.630237 6.081265 6.237245 5.773975 25 C 6.106502 6.701426 6.966984 7.141579 6.827642 26 C 7.153910 7.720761 8.096266 8.395731 8.117390 27 C 8.358830 8.824390 9.067396 9.361387 9.173652 28 C 8.657086 9.037835 9.058981 9.245175 9.129679 29 C 7.821808 8.191318 8.071070 8.128298 8.010710 30 C 6.520545 6.991167 6.967416 7.001102 6.781819 31 C 10.016486 10.325510 10.263334 10.451333 10.405184 32 H 5.662591 6.310576 6.998034 6.627925 5.797521 33 H 5.513429 6.102389 5.985153 4.898279 3.913952 34 H 1.081343 2.108030 3.394835 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477769 4.397456 4.404460 3.726554 2.718509 37 H 5.621051 6.456996 7.293884 7.672470 7.171135 38 H 7.188874 7.816227 8.373197 8.753785 8.425388 39 H 9.205765 9.663441 9.977148 10.338547 10.160300 40 H 8.326008 8.617482 8.320612 8.282663 8.231460 41 H 5.995338 6.455465 6.288841 6.172833 5.936935 42 H 4.304843 5.236588 5.258574 4.252259 2.951990 43 H 4.680395 5.870084 6.284316 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615465 2.219628 1.365242 0.000000 25 C 4.864326 3.588327 2.539024 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399444 27 C 7.283215 5.975508 4.405932 3.776824 2.419853 28 C 7.447390 6.306961 5.211309 4.269083 2.794622 29 C 6.478626 5.512678 4.953620 3.762269 2.420067 30 C 5.120125 4.128633 3.772891 2.484453 1.398636 31 C 8.822996 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342326 9.050966 9.478679 10.911468 33 H 5.010436 6.458296 8.786860 8.609069 9.785844 34 H 2.952016 3.072470 4.321394 4.695915 6.030404 35 H 4.931560 5.375907 6.850059 6.427502 7.134088 36 H 1.084756 2.125646 4.475359 3.908042 4.940041 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306989 4.852635 2.724022 2.737082 2.160577 39 H 8.228591 6.869462 5.064184 4.650132 3.401989 40 H 6.932174 6.144264 5.894665 4.629258 3.402388 41 H 4.458041 3.726246 4.039196 2.673957 2.143563 42 H 2.759907 4.148452 6.475071 6.207065 7.351591 43 H 3.058291 4.074055 6.035939 6.088376 7.362473 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925947 13.247442 13.643389 12.776002 11.401619 33 H 11.073993 12.194342 12.174866 11.023113 9.775357 34 H 6.935453 8.212376 8.681128 7.985542 6.665533 35 H 8.198658 9.057034 8.981595 8.025936 7.048272 36 H 6.270974 7.330072 7.305141 6.205946 4.916754 37 H 2.911607 4.247173 5.289058 5.314833 4.316044 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632148 9.740565 9.747911 8.641062 7.374960 43 H 8.488708 9.694705 9.918515 8.981566 7.667537 31 32 33 34 35 31 C 0.000000 32 H 15.054018 0.000000 33 H 13.461651 4.166458 0.000000 34 H 10.071353 5.609872 6.085962 0.000000 35 H 10.100275 8.019573 6.977670 4.187812 0.000000 36 H 8.619220 6.900444 4.881782 3.961058 5.186510 37 H 6.628317 9.737198 9.759495 5.031786 7.667876 38 H 4.579089 11.772746 11.295637 6.810800 8.526174 39 H 2.673642 14.052273 13.176631 8.979707 9.941659 40 H 2.673776 13.254801 11.196097 8.608968 8.220052 41 H 4.593491 10.782647 8.885083 6.286953 6.419640 42 H 11.050485 5.198707 2.576511 4.789807 6.249691 43 H 11.274039 4.796803 3.545860 4.768748 7.314366 36 37 38 39 40 36 H 0.000000 37 H 5.545771 0.000000 38 H 6.634318 2.242991 0.000000 39 H 8.333643 4.693493 2.450771 0.000000 40 H 6.514537 6.336643 4.950947 4.298020 0.000000 41 H 4.098035 4.790011 4.289971 4.949520 2.475314 42 H 2.495091 7.476489 8.882496 10.717508 8.887558 43 H 3.194797 6.906389 8.552447 10.579315 9.395753 41 42 43 41 H 0.000000 42 H 6.536433 0.000000 43 H 7.011086 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202555 0.0637678 0.0616417 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4424391019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000086 -0.000043 0.000033 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 804. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3428 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 804. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2748 1231. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000952 0.000000188 -0.000000615 2 9 0.000000634 0.000001949 -0.000000496 3 9 0.000001215 -0.000000149 0.000000672 4 8 -0.000000443 -0.000000094 -0.000000088 5 1 -0.000000425 0.000000223 -0.000000267 6 7 0.000000853 -0.000000334 0.000000710 7 7 -0.000000044 -0.000000152 0.000000154 8 7 0.000000614 -0.000000621 0.000000554 9 7 -0.000000159 -0.000000216 0.000000107 10 7 -0.000000658 -0.000000400 0.000000350 11 6 0.000000516 0.000000323 -0.000000152 12 6 0.000000711 -0.000000161 0.000000364 13 6 0.000000215 -0.000000680 0.000000281 14 6 0.000000470 0.000000219 0.000000178 15 6 0.000000022 -0.000000035 0.000000071 16 6 0.000000448 0.000000817 -0.000000231 17 6 0.000000792 0.000001371 -0.000000153 18 6 0.000001231 0.000001260 0.000000059 19 6 0.000001520 0.000000775 0.000000456 20 6 0.000001403 0.000000352 0.000000551 21 6 0.000000054 -0.000000211 0.000000133 22 6 -0.000000528 -0.000000287 -0.000000206 23 6 -0.000001380 0.000000025 -0.000000590 24 6 -0.000000616 -0.000000107 -0.000000325 25 6 -0.000000750 -0.000000247 -0.000000259 26 6 -0.000001267 -0.000000124 -0.000000400 27 6 -0.000001153 -0.000000284 -0.000000522 28 6 -0.000000588 -0.000000273 -0.000000094 29 6 -0.000000280 -0.000000636 0.000000098 30 6 -0.000000230 -0.000000290 0.000000099 31 6 -0.000000696 -0.000000821 -0.000000649 32 1 0.000000218 0.000000280 0.000000023 33 1 0.000001306 -0.000000651 0.000000852 34 1 -0.000000081 0.000001031 -0.000000438 35 1 0.000001480 0.000001551 0.000000049 36 1 0.000000361 -0.000000549 0.000000360 37 1 -0.000001510 0.000000168 -0.000000801 38 1 -0.000001506 0.000000037 -0.000000754 39 1 -0.000001490 -0.000000141 -0.000000653 40 1 0.000000156 -0.000000683 0.000000354 41 1 0.000000101 -0.000000538 0.000000248 42 1 0.000000621 -0.000000860 0.000000654 43 1 -0.000000184 -0.000001025 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000079 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 4.68D-11 DEPred=-6.89D-11 R=-6.80D-01 Trust test=-6.80D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.32201783D-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: 0.39085 0.60915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45496 0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 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0.00000 0.00015 D91 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D92 -3.14144 0.00000 0.00000 0.00000 0.00001 -3.14143 D93 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D96 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.625093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734509 5.275597 7.319878 2 9 0 -1.123721 7.877772 3.772026 3 9 0 3.834756 9.718641 3.963106 4 8 0 3.139294 5.677168 4.877653 5 1 0 3.376054 5.429665 3.957812 6 7 0 5.317145 7.407702 0.969195 7 7 0 4.493986 6.002649 2.518408 8 7 0 4.996579 7.113332 3.109784 9 7 0 2.017322 7.547410 8.471934 10 7 0 -0.449446 9.374798 15.437061 11 6 0 4.706560 6.229381 1.236509 12 6 0 5.477571 7.936976 2.169216 13 6 0 4.934312 7.259648 4.554718 14 6 0 3.530838 6.986900 5.059488 15 6 0 2.381053 8.044349 4.920967 16 6 0 1.044956 7.519988 4.567203 17 6 0 0.091346 8.347376 4.105575 18 6 0 0.283921 9.777839 4.193047 19 6 0 1.559351 10.217586 4.182355 20 6 0 2.589797 9.395655 4.384952 21 6 0 3.040316 7.614699 6.291621 22 6 0 2.291281 6.927532 7.363607 23 6 0 1.091250 5.481689 8.896204 24 6 0 1.333782 6.743499 9.357617 25 6 0 0.942751 7.293561 10.668692 26 6 0 0.245971 6.522736 11.606119 27 6 0 -0.114215 7.052564 12.832122 28 6 0 0.220492 8.374484 13.142527 29 6 0 0.916261 9.154819 12.215218 30 6 0 1.271316 8.614218 10.991330 31 6 0 -0.150275 8.927992 14.412004 32 1 0 4.411104 5.520678 0.476165 33 1 0 5.924882 8.892577 2.399223 34 1 0 0.837918 6.466513 4.696145 35 1 0 -0.579229 10.398151 4.428394 36 1 0 3.647524 8.419837 6.691303 37 1 0 0.582054 4.666720 9.388077 38 1 0 -0.021330 5.496632 11.382615 39 1 0 -0.653789 6.447320 13.551132 40 1 0 1.175498 10.179278 12.456068 41 1 0 1.810203 9.212294 10.267628 42 1 0 5.279402 8.256009 4.810975 43 1 0 5.595650 6.521766 5.015327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246718 0.000000 3 F 5.951436 5.292618 0.000000 4 O 2.845898 4.923247 4.201615 0.000000 5 H 3.744581 5.125985 4.313438 0.981540 0.000000 6 N 7.596863 7.039998 4.062194 4.797273 4.075819 7 N 5.585466 6.053617 4.041081 2.739921 1.910489 8 N 5.634116 6.203307 2.977520 2.938953 2.485959 9 N 2.562880 5.662546 5.324174 4.204222 5.168007 10 N 9.352100 11.780016 12.252520 11.749579 12.726809 11 C 6.837409 6.567969 4.513237 4.002398 3.132935 12 C 6.900925 6.793347 3.015164 4.232010 3.728547 13 C 4.671328 6.139581 2.757839 2.414668 2.476551 14 C 3.356295 4.910818 2.959194 1.379046 1.913800 15 C 3.720051 3.692053 2.415368 2.486031 2.958761 16 C 3.618010 2.337408 3.603053 2.806888 3.189801 17 C 4.739995 1.344683 3.989208 4.125057 4.395927 18 C 5.670226 2.401868 3.558765 5.043545 5.340715 19 C 5.856448 3.583570 2.339762 4.857474 5.125916 20 C 5.130321 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874092 3.237234 2.400651 3.214616 22 C 1.743788 5.046251 4.662189 2.909038 3.875536 23 C 1.714952 6.074908 7.057906 4.514581 5.441576 24 C 2.543168 6.206829 6.648841 4.946414 5.920720 25 C 3.989188 7.223269 7.694776 6.401067 7.377735 26 C 4.705632 8.067539 9.028224 7.372825 8.335996 27 C 6.079492 9.153437 10.067858 8.703482 9.673114 28 C 6.767466 9.479448 9.956477 9.170772 10.148326 29 C 6.299385 8.779514 8.771137 8.418776 9.386805 30 C 4.984025 7.641787 7.562202 7.035101 8.002604 31 C 8.196991 10.735907 11.210935 10.596838 11.574257 32 H 7.352593 6.859510 5.487607 4.584222 3.633384 33 H 7.406390 7.252394 2.738017 4.923513 4.573564 34 H 3.017636 2.587214 4.482713 2.439742 2.839423 35 H 6.320967 2.660752 4.490154 6.026352 6.368011 36 H 3.733762 5.619679 3.027375 3.327140 4.060394 37 H 2.444654 6.690332 8.095201 5.282462 6.154372 38 H 4.431440 8.050227 9.367169 7.234408 8.165439 39 H 6.775355 9.894339 11.080560 9.497887 10.455001 40 H 7.123134 9.273399 8.911467 9.030939 9.981063 41 H 4.918592 7.251324 6.640948 6.581445 7.521565 42 H 5.267231 6.497882 2.223775 3.351856 3.512670 43 H 4.666080 6.966670 3.798411 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630583 6.149557 0.000000 10 N 15.698477 14.237293 13.665108 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200648 14.602485 13 C 3.608941 2.433207 1.453658 4.892465 12.324126 14 C 4.483131 2.890241 2.442484 3.774876 11.368322 15 C 4.964117 3.795434 3.314839 3.603972 10.971328 16 C 5.586579 4.289020 4.231403 4.024074 11.127775 17 C 6.166752 5.234509 5.155170 4.838845 11.390813 18 C 6.429939 5.897552 5.521069 5.127218 11.275110 19 C 5.686902 5.398750 4.754087 5.073466 11.463593 20 C 4.801851 4.315369 3.553541 4.521854 11.462397 21 C 5.792669 4.353045 3.768610 2.409317 9.945625 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169136 2.303219 7.766135 24 C 9.309885 7.570372 7.251778 1.377656 6.860268 25 C 10.640892 8.983588 8.579225 2.458635 5.385824 26 C 11.817111 10.045030 9.752169 3.743095 4.826384 27 C 13.052004 11.345066 10.983978 4.878479 3.505833 28 C 13.232557 11.694455 11.182909 5.072188 2.591202 29 C 12.202181 10.805759 10.184576 4.219985 3.506254 30 C 10.875091 9.433785 8.845847 2.835835 4.827425 31 C 14.591541 13.099024 12.550828 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195913 33 H 2.149227 3.226972 2.128932 7.345496 14.520669 34 H 5.902497 4.280718 4.497709 4.100721 11.201906 35 H 7.461639 6.978968 6.604423 5.587398 11.056892 36 H 6.046037 4.896156 4.044030 2.566970 9.704917 37 H 10.040500 8.017498 8.055490 3.346295 7.734352 38 H 11.857099 9.960838 9.809835 4.102908 5.626898 39 H 13.959926 12.182706 11.890837 5.843226 3.488354 40 H 12.521307 11.278905 10.552427 4.848580 3.489119 41 H 10.100299 8.806527 8.111311 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954382 12.123741 43 H 4.151341 2.778084 2.083250 5.079814 12.381257 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143922 2.696113 1.568245 0.000000 16 C 5.115324 5.056906 3.898080 2.589621 1.478262 17 C 5.832464 5.738409 4.983894 3.819810 2.449376 18 C 6.394717 5.870151 5.300776 4.368356 2.816526 19 C 5.872710 4.960480 4.503156 3.885030 2.437971 20 C 4.941525 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176822 3.871146 2.617058 2.687346 23 C 8.502966 8.397655 6.064549 4.789325 4.902379 24 C 8.808651 8.382630 6.024787 4.833240 4.740554 25 C 10.211014 9.655033 7.301670 6.185095 5.972330 26 C 11.292109 10.882319 8.499755 7.339222 7.180887 27 C 12.584742 12.072606 9.697727 8.585136 8.354422 28 C 12.902695 12.175462 9.859687 8.844168 8.507118 29 C 11.977337 11.100038 8.855488 7.920881 7.522290 30 C 10.613429 9.796986 7.528769 6.552889 6.197222 31 C 14.299126 13.510760 11.216171 10.236600 9.862465 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054635 4.431412 34 H 5.195354 5.483978 4.174866 2.766702 2.218418 35 H 7.450257 6.917087 6.345494 5.378435 3.813958 36 H 5.972807 4.902193 2.750791 2.174797 2.208852 37 H 9.268307 9.315182 7.001913 5.728459 5.882163 38 H 11.217545 11.003632 8.618978 7.404102 7.349503 39 H 13.432453 13.013865 10.621780 9.482103 9.286577 40 H 12.407602 11.373437 9.224112 8.393349 7.923953 41 H 9.942221 8.981108 6.797810 5.919264 5.502431 42 H 4.148756 2.668323 1.085123 2.174828 2.908149 43 H 3.892998 3.180740 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638948 3.743265 4.084226 3.662960 2.647671 22 C 3.118366 4.179766 4.712345 4.634711 3.879837 23 C 4.785087 5.671163 6.420932 6.698373 6.157611 24 C 4.861525 5.630276 6.081300 6.237267 5.773985 25 C 6.106544 6.701486 6.967041 7.141616 6.827660 26 C 7.153966 7.720840 8.096343 8.395782 8.117416 27 C 8.358890 8.824478 9.067483 9.361445 9.173682 28 C 8.657141 9.037916 9.059063 9.245229 9.129706 29 C 7.821852 8.191383 8.071135 8.128340 8.010730 30 C 6.520582 6.991219 6.967468 7.001135 6.781834 31 C 10.016545 10.325598 10.263423 10.451392 10.405214 32 H 5.662578 6.310558 6.998019 6.627917 5.797518 33 H 5.513421 6.102378 5.985143 4.898272 3.913949 34 H 1.081343 2.108030 3.394834 3.854218 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477771 4.397458 4.404461 3.726552 2.718504 37 H 5.621053 6.456999 7.293884 7.672467 7.171131 38 H 7.188934 7.816312 8.373278 8.753838 8.425417 39 H 9.205832 9.663539 9.977245 10.338611 10.160335 40 H 8.326047 8.617539 8.320672 8.282701 8.231478 41 H 5.995360 6.455497 6.288872 6.172850 5.936941 42 H 4.304845 5.236589 5.258577 4.252262 2.951994 43 H 4.680393 5.870082 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794622 29 C 6.478625 5.512678 4.953620 3.762269 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822995 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478681 10.911470 33 H 5.010435 6.458295 8.786860 8.609064 9.785836 34 H 2.952021 3.072483 4.321406 4.695947 6.030449 35 H 4.931564 5.375919 6.850067 6.427545 7.134159 36 H 1.084756 2.125645 4.475359 3.908036 4.940032 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144265 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039196 2.673957 2.143563 42 H 2.759909 4.148452 6.475072 6.207057 7.351577 43 H 3.058294 4.074055 6.035941 6.088363 7.362450 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925952 13.247447 13.643393 12.776004 11.401621 33 H 11.073984 12.194331 12.174855 11.023104 9.775350 34 H 6.935510 8.212437 8.681183 7.985585 6.665569 35 H 8.198752 9.057143 8.981699 8.026020 7.048338 36 H 6.270963 7.330060 7.305129 6.205936 4.916745 37 H 2.911607 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632129 9.740543 9.747891 8.641046 7.374948 43 H 8.488676 9.694668 9.918482 8.981541 7.667518 31 32 33 34 35 31 C 0.000000 32 H 15.054022 0.000000 33 H 13.461638 4.166458 0.000000 34 H 10.071411 5.609857 6.085954 0.000000 35 H 10.100389 8.019556 6.977660 4.187812 0.000000 36 H 8.619207 6.900443 4.881781 3.961062 5.186514 37 H 6.628317 9.737199 9.759496 5.031793 7.667876 38 H 4.579089 11.772752 11.295628 6.810862 8.526272 39 H 2.673642 14.052280 13.176619 8.979774 9.941780 40 H 2.673776 13.254802 11.196088 8.609006 8.220130 41 H 4.593491 10.782646 8.885077 6.286976 6.419680 42 H 11.050462 5.198708 2.576512 4.789809 6.249696 43 H 11.274002 4.796802 3.545862 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634307 2.242991 0.000000 39 H 8.333630 4.693493 2.450771 0.000000 40 H 6.514527 6.336643 4.950947 4.298020 0.000000 41 H 4.098028 4.790011 4.289971 4.949520 2.475314 42 H 2.495094 7.476492 8.882475 10.717484 8.887544 43 H 3.194803 6.906395 8.552410 10.579273 9.395732 41 42 43 41 H 0.000000 42 H 6.536427 0.000000 43 H 7.011078 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202541 0.0637676 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4415662010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000059 0.000036 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1998 1914. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000936 0.000000006 -0.000000502 2 9 0.000000774 0.000001965 -0.000000427 3 9 0.000001307 -0.000000157 0.000000663 4 8 -0.000000409 -0.000000089 -0.000000238 5 1 -0.000000441 0.000000048 -0.000000232 6 7 0.000000844 -0.000000162 0.000000471 7 7 0.000000110 0.000000041 0.000000119 8 7 0.000000505 -0.000000527 0.000000410 9 7 -0.000000355 -0.000000251 0.000000051 10 7 -0.000000696 -0.000000539 0.000000007 11 6 0.000000373 0.000000050 0.000000072 12 6 0.000000822 -0.000000343 0.000000649 13 6 0.000000251 -0.000000628 0.000000253 14 6 0.000000146 -0.000000071 0.000000206 15 6 0.000000592 0.000000265 0.000000110 16 6 0.000000224 0.000000893 -0.000000274 17 6 0.000000554 0.000001395 -0.000000208 18 6 0.000001450 0.000001329 0.000000091 19 6 0.000001384 0.000000645 0.000000473 20 6 0.000001124 0.000000470 0.000000410 21 6 0.000000150 -0.000000174 0.000000067 22 6 -0.000000410 -0.000000140 -0.000000062 23 6 -0.000001166 0.000000087 -0.000000541 24 6 -0.000000708 -0.000000102 -0.000000364 25 6 -0.000000728 -0.000000252 -0.000000268 26 6 -0.000001177 -0.000000105 -0.000000577 27 6 -0.000001249 -0.000000388 -0.000000514 28 6 -0.000000647 -0.000000414 -0.000000245 29 6 -0.000000132 -0.000000457 0.000000002 30 6 -0.000000220 -0.000000489 0.000000041 31 6 -0.000000706 -0.000000511 -0.000000003 32 1 0.000000191 0.000000325 -0.000000031 33 1 0.000001282 -0.000000633 0.000000863 34 1 -0.000000086 0.000000883 -0.000000419 35 1 0.000001520 0.000001524 0.000000107 36 1 0.000000361 -0.000000551 0.000000409 37 1 -0.000001527 0.000000165 -0.000000820 38 1 -0.000001566 0.000000044 -0.000000750 39 1 -0.000001563 -0.000000127 -0.000000658 40 1 0.000000161 -0.000000671 0.000000378 41 1 0.000000138 -0.000000530 0.000000285 42 1 0.000000621 -0.000000820 0.000000647 43 1 -0.000000159 -0.000001007 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000053 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -5.87D-11 DEPred=-4.63D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-6.00694281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36376 0.63624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77534 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.928316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734488 5.275609 7.319872 2 9 0 -1.123724 7.877727 3.771983 3 9 0 3.834731 9.718647 3.963094 4 8 0 3.139304 5.677173 4.877663 5 1 0 3.376069 5.429667 3.957824 6 7 0 5.317165 7.407703 0.969208 7 7 0 4.494005 6.002654 2.518424 8 7 0 4.996588 7.113344 3.109797 9 7 0 2.017309 7.547420 8.471933 10 7 0 -0.449390 9.374781 15.437091 11 6 0 4.706587 6.229379 1.236525 12 6 0 5.477579 7.936986 2.169227 13 6 0 4.934308 7.259669 4.554730 14 6 0 3.530833 6.986911 5.059491 15 6 0 2.381038 8.044347 4.920956 16 6 0 1.044949 7.519970 4.567182 17 6 0 0.091336 8.347345 4.105542 18 6 0 0.283894 9.777811 4.193009 19 6 0 1.559319 10.217571 4.182326 20 6 0 2.589773 9.395652 4.384934 21 6 0 3.040295 7.614712 6.291616 22 6 0 2.291263 6.927543 7.363603 23 6 0 1.091233 5.481700 8.896200 24 6 0 1.333770 6.743508 9.357616 25 6 0 0.942749 7.293566 10.668695 26 6 0 0.245920 6.522757 11.606100 27 6 0 -0.114252 7.052579 12.832109 28 6 0 0.220517 8.374477 13.142544 29 6 0 0.916333 9.154796 12.215255 30 6 0 1.271373 8.614201 10.991360 31 6 0 -0.150234 8.927979 14.412028 32 1 0 4.411141 5.520669 0.476184 33 1 0 5.924882 8.892591 2.399230 34 1 0 0.837922 6.466493 4.696126 35 1 0 -0.579264 10.398115 4.428345 36 1 0 3.647493 8.419859 6.691298 37 1 0 0.582041 4.666729 9.388074 38 1 0 -0.021432 5.496673 11.382572 39 1 0 -0.653863 6.447349 13.551103 40 1 0 1.175618 10.179238 12.456127 41 1 0 1.810297 9.212264 10.267675 42 1 0 5.279387 8.256036 4.810982 43 1 0 5.595650 6.521797 5.015348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246704 0.000000 3 F 5.951433 5.292616 0.000000 4 O 2.845899 4.923248 4.201615 0.000000 5 H 3.744581 5.125980 4.313438 0.981540 0.000000 6 N 7.596863 7.039994 4.062194 4.797273 4.075819 7 N 5.585466 6.053610 4.041079 2.739920 1.910489 8 N 5.634119 6.203304 2.977521 2.938953 2.485960 9 N 2.562880 5.662571 5.324179 4.204220 5.168006 10 N 9.352100 11.780094 12.252532 11.749576 12.726808 11 C 6.837408 6.567962 4.513236 4.002398 3.132935 12 C 6.900928 6.793346 3.015166 4.232011 3.728548 13 C 4.671333 6.139580 2.757839 2.414668 2.476553 14 C 3.356297 4.910818 2.959193 1.379047 1.913800 15 C 3.720044 3.692053 2.415368 2.486031 2.958760 16 C 3.618000 2.337408 3.603052 2.806888 3.189797 17 C 4.739982 1.344683 3.989206 4.125058 4.395924 18 C 5.670213 2.401868 3.558764 5.043545 5.340713 19 C 5.856437 3.583569 2.339762 4.857474 5.125915 20 C 5.130314 4.058308 1.353586 3.791022 4.065676 21 C 2.869467 4.874093 3.237234 2.400651 3.214616 22 C 1.743788 5.046257 4.662190 2.909037 3.875535 23 C 1.714952 6.074914 7.057906 4.514581 5.441575 24 C 2.543167 6.206852 6.648844 4.946413 5.920719 25 C 3.989188 7.223308 7.694782 6.401065 7.377734 26 C 4.705632 8.067543 9.028224 7.372825 8.335995 27 C 6.079492 9.153457 10.067861 8.703481 9.673114 28 C 6.767466 9.479512 9.956487 9.170770 10.148325 29 C 6.299385 8.779611 8.771154 8.418772 9.386802 30 C 4.984024 7.641877 7.562218 7.035097 8.002602 31 C 8.196991 10.735979 11.210947 10.596835 11.574255 32 H 7.352590 6.859501 5.487605 4.584221 3.633383 33 H 7.406394 7.252396 2.738023 4.923514 4.573566 34 H 3.017627 2.587214 4.482712 2.439742 2.839417 35 H 6.320952 2.660752 4.490154 6.026352 6.368008 36 H 3.733765 5.619681 3.027376 3.327139 4.060394 37 H 2.444654 6.690338 8.095201 5.282462 6.154371 38 H 4.431440 8.050188 9.367162 7.234409 8.165439 39 H 6.775356 9.894338 11.080559 9.497887 10.455001 40 H 7.123134 9.273526 8.911490 9.030935 9.981061 41 H 4.918591 7.251446 6.640971 6.581440 7.521562 42 H 5.267236 6.497882 2.223776 3.351856 3.512671 43 H 4.666089 6.966670 3.798411 2.601150 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197527 6.630580 6.149555 0.000000 10 N 15.698477 14.237287 13.665100 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200648 14.602481 13 C 3.608941 2.433207 1.453658 4.892460 12.324110 14 C 4.483131 2.890240 2.442484 3.774875 11.368319 15 C 4.964118 3.795431 3.314840 3.603980 10.971348 16 C 5.586577 4.289014 4.231402 4.024092 11.127816 17 C 6.166750 5.234503 5.155169 4.838866 11.390874 18 C 6.429939 5.897549 5.521070 5.127238 11.275172 19 C 5.686905 5.398748 4.754088 5.073479 11.463635 20 C 4.801853 4.315368 3.553542 4.521862 11.462422 21 C 5.792669 4.353043 3.768611 2.409317 9.945625 22 C 7.090481 5.402153 5.044618 1.299112 8.870251 23 C 9.187229 7.247502 7.169137 2.303219 7.766135 24 C 9.309886 7.570370 7.251776 1.377656 6.860268 25 C 10.640892 8.983585 8.579221 2.458635 5.385824 26 C 11.817112 10.045029 9.752170 3.743095 4.826384 27 C 13.052005 11.345064 10.983976 4.878479 3.505833 28 C 13.232557 11.694450 11.182903 5.072188 2.591202 29 C 12.202181 10.805752 10.184566 4.219985 3.506254 30 C 10.875091 9.433779 8.845837 2.835835 4.827424 31 C 14.591542 13.099019 12.550821 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195915 33 H 2.149227 3.226972 2.128933 7.345497 14.520663 34 H 5.902492 4.280710 4.497706 4.100740 11.201948 35 H 7.461640 6.978964 6.604424 5.587420 11.056969 36 H 6.046038 4.896156 4.044031 2.566965 9.704907 37 H 10.040500 8.017497 8.055490 3.346295 7.734352 38 H 11.857100 9.960839 9.809840 4.102908 5.626899 39 H 13.959926 12.182706 11.890838 5.843226 3.488354 40 H 12.521307 11.278896 10.552413 4.848579 3.489118 41 H 10.100299 8.806519 8.111296 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954377 12.123723 43 H 4.151341 2.778085 2.083250 5.079803 12.381226 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070788 3.611938 1.516220 0.000000 15 C 4.719885 4.143924 2.696114 1.568245 0.000000 16 C 5.115319 5.056906 3.898080 2.589622 1.478262 17 C 5.832459 5.738409 4.983893 3.819810 2.449377 18 C 6.394715 5.870153 5.300777 4.368356 2.816526 19 C 5.872709 4.960484 4.503156 3.885029 2.437970 20 C 4.941525 3.921287 3.176177 2.672575 1.468644 21 C 5.499966 4.799824 2.594247 1.467275 1.580480 22 C 6.622862 6.176823 3.871146 2.617058 2.687347 23 C 8.502965 8.397656 6.064550 4.789326 4.902379 24 C 8.808651 8.382630 6.024783 4.833240 4.740560 25 C 10.211013 9.655032 7.301662 6.185094 5.972341 26 C 11.292108 10.882320 8.499756 7.339222 7.180886 27 C 12.584741 12.072606 9.697725 8.585135 8.354426 28 C 12.902695 12.175458 9.859674 8.844166 8.507135 29 C 11.977337 11.100033 8.855466 7.920877 7.522318 30 C 10.613429 9.796981 7.528749 6.552885 6.197250 31 C 14.299126 13.510756 11.216156 10.236598 9.862484 32 H 1.080591 3.137240 4.464567 4.891984 5.499660 33 H 3.151004 1.079890 2.879904 4.054636 4.431416 34 H 5.195347 5.483976 4.174866 2.766702 2.218418 35 H 7.450255 6.917089 6.345494 5.378435 3.813958 36 H 5.972807 4.902195 2.750792 2.174797 2.208852 37 H 9.268306 9.315183 7.001913 5.728460 5.882163 38 H 11.217544 11.003636 8.618988 7.404104 7.349490 39 H 13.432452 13.013867 10.621783 9.482103 9.286575 40 H 12.407603 11.373429 9.224084 8.393344 7.923990 41 H 9.942221 8.981100 6.797780 5.919258 5.502470 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892999 3.180740 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378784 1.349153 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743266 4.084226 3.662959 2.647669 22 C 3.118371 4.179770 4.712348 4.634711 3.879837 23 C 4.785090 5.671166 6.420932 6.698372 6.157610 24 C 4.861540 5.630295 6.081316 6.237276 5.773991 25 C 6.106568 6.701517 6.967071 7.141634 6.827672 26 C 7.153968 7.720842 8.096341 8.395778 8.117414 27 C 8.358901 8.824492 9.067495 9.361451 9.173685 28 C 8.657176 9.037966 9.059113 9.245262 9.129726 29 C 7.821907 8.191462 8.071218 8.128399 8.010764 30 C 6.520635 6.991294 6.967545 7.001189 6.781866 31 C 10.016584 10.325655 10.263480 10.451431 10.405237 32 H 5.662571 6.310551 6.998015 6.627916 5.797517 33 H 5.513424 6.102382 5.985149 4.898280 3.913955 34 H 1.081343 2.108029 3.394835 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160246 3.324096 36 H 3.477772 4.397459 4.404461 3.726550 2.718502 37 H 5.621057 6.457002 7.293885 7.672466 7.171130 38 H 7.188912 7.816279 8.373243 8.753810 8.425400 39 H 9.205831 9.663536 9.977239 10.338604 10.160331 40 H 8.326118 8.617643 8.320784 8.282782 8.231525 41 H 5.995435 6.455602 6.288984 6.172933 5.936990 42 H 4.304846 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870081 6.284316 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539024 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331152 7.342324 9.050965 9.478680 10.911470 33 H 5.010438 6.458297 8.786863 8.609065 9.785836 34 H 2.952024 3.072491 4.321412 4.695965 6.030474 35 H 4.931564 5.375921 6.850067 6.427562 7.134193 36 H 1.084756 2.125644 4.475359 3.908033 4.940027 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144265 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148452 6.475074 6.207054 7.351570 43 H 3.058294 4.074053 6.035941 6.088355 7.362435 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925950 13.247446 13.643395 12.776007 11.401623 33 H 11.073987 12.194333 12.174851 11.023097 9.775344 34 H 6.935515 8.212451 8.681219 7.985638 6.665621 35 H 8.198749 9.057157 8.981760 8.026121 7.048431 36 H 6.270963 7.330057 7.305121 6.205922 4.916732 37 H 2.911607 4.247174 5.289058 5.314833 4.316044 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632130 9.740541 9.747877 8.641023 7.374926 43 H 8.488677 9.694662 9.918457 8.981501 7.667480 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461634 4.166459 0.000000 34 H 10.071450 5.609848 6.085955 0.000000 35 H 10.100460 8.019551 6.977667 4.187812 0.000000 36 H 8.619198 6.900442 4.881785 3.961065 5.186514 37 H 6.628317 9.737197 9.759498 5.031799 7.667876 38 H 4.579089 11.772748 11.295634 6.810844 8.526229 39 H 2.673641 14.052278 13.176622 8.979778 9.941772 40 H 2.673776 13.254808 11.196078 8.609073 8.220268 41 H 4.593491 10.782650 8.885067 6.287044 6.419814 42 H 11.050446 5.198708 2.576512 4.789809 6.249697 43 H 11.273974 4.796804 3.545861 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634311 2.242991 0.000000 39 H 8.333630 4.693493 2.450772 0.000000 40 H 6.514510 6.336643 4.950947 4.298020 0.000000 41 H 4.098007 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476494 8.882487 10.717487 8.887512 43 H 3.194803 6.906395 8.552429 10.579276 9.395678 41 42 43 41 H 0.000000 42 H 6.536394 0.000000 43 H 7.011023 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202532 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409021382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000019 -0.000020 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1156 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1163 219. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001043 0.000000178 -0.000000497 2 9 0.000000462 0.000001858 -0.000000541 3 9 0.000001378 -0.000000030 0.000000729 4 8 -0.000000429 -0.000000000 -0.000000201 5 1 -0.000000372 0.000000073 -0.000000215 6 7 0.000000891 -0.000000026 0.000000506 7 7 0.000000066 -0.000000256 0.000000036 8 7 0.000000409 -0.000000281 0.000000294 9 7 -0.000000237 -0.000000244 -0.000000179 10 7 -0.000000635 -0.000000686 -0.000000204 11 6 0.000000384 0.000000112 0.000000244 12 6 0.000000946 -0.000000452 0.000000470 13 6 0.000000183 -0.000000706 0.000000493 14 6 -0.000000067 -0.000000085 0.000000122 15 6 0.000000404 0.000000248 0.000000016 16 6 0.000000407 0.000000984 -0.000000117 17 6 0.000001009 0.000001228 -0.000000091 18 6 0.000001291 0.000001313 0.000000143 19 6 0.000001562 0.000000855 0.000000391 20 6 0.000001021 0.000000125 0.000000360 21 6 0.000000071 -0.000000255 0.000000165 22 6 -0.000000167 -0.000000144 -0.000000089 23 6 -0.000001111 -0.000000011 -0.000000612 24 6 -0.000000755 -0.000000148 -0.000000222 25 6 -0.000000724 -0.000000212 -0.000000232 26 6 -0.000001175 -0.000000152 -0.000000516 27 6 -0.000001131 -0.000000154 -0.000000421 28 6 -0.000000723 -0.000000486 -0.000000149 29 6 -0.000000244 -0.000000510 0.000000154 30 6 -0.000000272 -0.000000442 0.000000049 31 6 -0.000000646 -0.000000421 -0.000000049 32 1 0.000000218 0.000000359 -0.000000026 33 1 0.000001218 -0.000000663 0.000000864 34 1 -0.000000084 0.000001018 -0.000000436 35 1 0.000001491 0.000001609 0.000000088 36 1 0.000000346 -0.000000553 0.000000396 37 1 -0.000001612 0.000000134 -0.000000805 38 1 -0.000001559 -0.000000018 -0.000000755 39 1 -0.000001500 -0.000000166 -0.000000682 40 1 0.000000123 -0.000000670 0.000000318 41 1 0.000000088 -0.000000478 0.000000236 42 1 0.000000608 -0.000000833 0.000000613 43 1 -0.000000090 -0.000001012 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000042 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.50D-11 DEPred=-2.93D-11 R=-5.12D-01 Trust test=-5.12D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.43874809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66717 0.33283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64457 0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70924 -0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 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0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000012 0.000004 NO Predicted change in Energy=-6.343391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734493 5.275606 7.319873 2 9 0 -1.123722 7.877740 3.771991 3 9 0 3.834740 9.718646 3.963103 4 8 0 3.139300 5.677172 4.877661 5 1 0 3.376066 5.429665 3.957822 6 7 0 5.317156 7.407704 0.969205 7 7 0 4.494003 6.002651 2.518420 8 7 0 4.996585 7.113341 3.109794 9 7 0 2.017313 7.547417 8.471933 10 7 0 -0.449403 9.374784 15.437084 11 6 0 4.706580 6.229378 1.236522 12 6 0 5.477573 7.936985 2.169224 13 6 0 4.934309 7.259663 4.554727 14 6 0 3.530834 6.986907 5.059491 15 6 0 2.381042 8.044347 4.920959 16 6 0 1.044951 7.519976 4.567187 17 6 0 0.091340 8.347354 4.105548 18 6 0 0.283903 9.777819 4.193016 19 6 0 1.559329 10.217576 4.182333 20 6 0 2.589780 9.395653 4.384940 21 6 0 3.040301 7.614708 6.291618 22 6 0 2.291267 6.927540 7.363604 23 6 0 1.091237 5.481697 8.896201 24 6 0 1.333772 6.743505 9.357616 25 6 0 0.942749 7.293565 10.668694 26 6 0 0.245935 6.522751 11.606106 27 6 0 -0.114240 7.052574 12.832114 28 6 0 0.220511 8.374479 13.142540 29 6 0 0.916312 9.154803 12.215245 30 6 0 1.271356 8.614206 10.991352 31 6 0 -0.150243 8.927982 14.412022 32 1 0 4.411133 5.520670 0.476180 33 1 0 5.924876 8.892590 2.399228 34 1 0 0.837920 6.466499 4.696132 35 1 0 -0.579254 10.398125 4.428352 36 1 0 3.647501 8.419853 6.691299 37 1 0 0.582042 4.666727 9.388074 38 1 0 -0.021403 5.496661 11.382585 39 1 0 -0.653840 6.447340 13.551113 40 1 0 1.175584 10.179250 12.456111 41 1 0 1.810269 9.212273 10.267661 42 1 0 5.279392 8.256028 4.810981 43 1 0 5.595650 6.521787 5.015342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246709 0.000000 3 F 5.951432 5.292618 0.000000 4 O 2.845899 4.923247 4.201615 0.000000 5 H 3.744581 5.125982 4.313440 0.981540 0.000000 6 N 7.596861 7.039989 4.062196 4.797272 4.075819 7 N 5.585466 6.053613 4.041084 2.739921 1.910490 8 N 5.634118 6.203303 2.977522 2.938953 2.485960 9 N 2.562880 5.662567 5.324174 4.204220 5.168006 10 N 9.352100 11.780078 12.252525 11.749577 12.726808 11 C 6.837408 6.567962 4.513241 4.002398 3.132935 12 C 6.900926 6.793340 3.015165 4.232010 3.728548 13 C 4.671332 6.139579 2.757838 2.414668 2.476552 14 C 3.356296 4.910818 2.959193 1.379047 1.913800 15 C 3.720046 3.692053 2.415368 2.486031 2.958761 16 C 3.618003 2.337408 3.603053 2.806888 3.189799 17 C 4.739986 1.344683 3.989208 4.125057 4.395925 18 C 5.670218 2.401868 3.558765 5.043545 5.340715 19 C 5.856441 3.583570 2.339762 4.857475 5.125917 20 C 5.130315 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874093 3.237232 2.400651 3.214616 22 C 1.743788 5.046258 4.662187 2.909037 3.875535 23 C 1.714952 6.074914 7.057903 4.514581 5.441575 24 C 2.543167 6.206848 6.648840 4.946413 5.920719 25 C 3.989188 7.223301 7.694776 6.401065 7.377734 26 C 4.705632 8.067547 9.028220 7.372825 8.335995 27 C 6.079492 9.153457 10.067856 8.703481 9.673114 28 C 6.767466 9.479498 9.956480 9.170770 10.148325 29 C 6.299385 8.779587 8.771145 8.418773 9.386803 30 C 4.984024 7.641855 7.562209 7.035098 8.002602 31 C 8.196991 10.735964 11.210939 10.596835 11.574255 32 H 7.352591 6.859502 5.487611 4.584221 3.633383 33 H 7.406391 7.252387 2.738018 4.923512 4.573564 34 H 3.017629 2.587214 4.482713 2.439742 2.839420 35 H 6.320959 2.660751 4.490154 6.026353 6.368010 36 H 3.733764 5.619681 3.027371 3.327139 4.060394 37 H 2.444654 6.690338 8.095199 5.282461 6.154371 38 H 4.431440 8.050204 9.367161 7.234409 8.165439 39 H 6.775356 9.894344 11.080556 9.497886 10.455001 40 H 7.123134 9.273494 8.911478 9.030935 9.981061 41 H 4.918591 7.251414 6.640959 6.581441 7.521563 42 H 5.267235 6.497882 2.223774 3.351856 3.512671 43 H 4.666086 6.966669 3.798410 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630581 6.149555 0.000000 10 N 15.698475 14.237290 13.665102 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200647 14.602480 13 C 3.608941 2.433207 1.453658 4.892461 12.324114 14 C 4.483130 2.890241 2.442484 3.774875 11.368319 15 C 4.964115 3.795434 3.314839 3.603978 10.971343 16 C 5.586574 4.289018 4.231401 4.024088 11.127806 17 C 6.166745 5.234506 5.155167 4.838862 11.390861 18 C 6.429933 5.897551 5.521068 5.127235 11.275160 19 C 5.686900 5.398750 4.754087 5.073477 11.463626 20 C 4.801850 4.315371 3.553542 4.521859 11.462415 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247502 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251776 1.377656 6.860268 25 C 10.640891 8.983586 8.579222 2.458635 5.385824 26 C 11.817110 10.045029 9.752169 3.743095 4.826384 27 C 13.052003 11.345065 10.983976 4.878479 3.505833 28 C 13.232555 11.694452 11.182904 5.072188 2.591202 29 C 12.202180 10.805755 10.184568 4.219985 3.506254 30 C 10.875089 9.433781 8.845840 2.835835 4.827425 31 C 14.591540 13.099021 12.550822 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195915 33 H 2.149227 3.226972 2.128932 7.345494 14.520662 34 H 5.902491 4.280715 4.497707 4.100735 11.201936 35 H 7.461633 6.978966 6.604422 5.587418 11.056955 36 H 6.046037 4.896157 4.044031 2.566966 9.704909 37 H 10.040499 8.017498 8.055490 3.346295 7.734352 38 H 11.857098 9.960840 9.809839 4.102908 5.626899 39 H 13.959925 12.182706 11.890837 5.843226 3.488354 40 H 12.521305 11.278899 10.552416 4.848579 3.489119 41 H 10.100297 8.806522 8.111300 2.457489 5.644065 42 H 3.934504 3.309136 2.068756 4.954378 12.123727 43 H 4.151341 2.778083 2.083250 5.079806 12.381234 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143921 2.696114 1.568245 0.000000 16 C 5.115320 5.056902 3.898079 2.589621 1.478262 17 C 5.832459 5.738403 4.983893 3.819810 2.449376 18 C 6.394714 5.870146 5.300776 4.368356 2.816526 19 C 5.872709 4.960478 4.503156 3.885030 2.437971 20 C 4.941525 3.921283 3.176177 2.672575 1.468644 21 C 5.499965 4.799822 2.594246 1.467274 1.580480 22 C 6.622862 6.176821 3.871145 2.617057 2.687347 23 C 8.502965 8.397655 6.064550 4.789325 4.902379 24 C 8.808651 8.382629 6.024784 4.833240 4.740558 25 C 10.211013 9.655031 7.301664 6.185094 5.972338 26 C 11.292108 10.882318 8.499755 7.339222 7.180887 27 C 12.584741 12.072604 9.697725 8.585135 8.354425 28 C 12.902695 12.175457 9.859677 8.844166 8.507131 29 C 11.977337 11.100032 8.855472 7.920878 7.522310 30 C 10.613429 9.796981 7.528755 6.552886 6.197242 31 C 14.299126 13.510755 11.216159 10.236598 9.862479 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054634 4.431410 34 H 5.195349 5.483974 4.174866 2.766702 2.218418 35 H 7.450253 6.917082 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268306 9.315182 7.001913 5.728459 5.882163 38 H 11.217544 11.003633 8.618985 7.404103 7.349494 39 H 13.432452 13.013864 10.621781 9.482103 9.286576 40 H 12.407602 11.373430 9.224091 8.393345 7.923979 41 H 9.942220 8.981100 6.797788 5.919259 5.502459 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743266 4.084227 3.662960 2.647669 22 C 3.118371 4.179771 4.712349 4.634712 3.879837 23 C 4.785090 5.671167 6.420934 6.698374 6.157610 24 C 4.861536 5.630292 6.081314 6.237275 5.773989 25 C 6.106562 6.701511 6.967066 7.141631 6.827668 26 C 7.153969 7.720845 8.096346 8.395782 8.117415 27 C 8.358900 8.824492 9.067496 9.361452 9.173685 28 C 8.657168 9.037955 9.059104 9.245256 9.129720 29 C 7.821892 8.191442 8.071199 8.128384 8.010754 30 C 6.520620 6.991275 6.967527 7.001176 6.781857 31 C 10.016574 10.325643 10.263469 10.451423 10.405231 32 H 5.662574 6.310553 6.998015 6.627917 5.797519 33 H 5.513418 6.102373 5.985138 4.898269 3.913947 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397459 4.404462 3.726551 2.718502 37 H 5.621056 6.457003 7.293887 7.672468 7.171130 38 H 7.188920 7.816292 8.373257 8.753821 8.425405 39 H 9.205833 9.663541 9.977246 10.338609 10.160332 40 H 8.326099 8.617617 8.320756 8.282761 8.231511 41 H 5.995414 6.455573 6.288954 6.172910 5.936975 42 H 4.304845 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870081 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342324 9.050966 9.478680 10.911471 33 H 5.010434 6.458294 8.786860 8.609062 9.785833 34 H 2.952023 3.072489 4.321410 4.695960 6.030467 35 H 4.931566 5.375924 6.850071 6.427562 7.134189 36 H 1.084756 2.125644 4.475359 3.908034 4.940028 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144265 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148452 6.475073 6.207054 7.351572 43 H 3.058294 4.074053 6.035941 6.088357 7.362439 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925951 13.247446 13.643394 12.776006 11.401623 33 H 11.073983 12.194329 12.174849 11.023096 9.775343 34 H 6.935514 8.212448 8.681209 7.985623 6.665606 35 H 8.198757 9.057161 8.981750 8.026099 7.048410 36 H 6.270963 7.330058 7.305123 6.205926 4.916735 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632129 9.740540 9.747880 8.641029 7.374932 43 H 8.488676 9.694663 9.918463 8.981512 7.667491 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461632 4.166459 0.000000 34 H 10.071440 5.609851 6.085950 0.000000 35 H 10.100448 8.019551 6.977656 4.187812 0.000000 36 H 8.619201 6.900442 4.881781 3.961064 5.186515 37 H 6.628317 9.737197 9.759495 5.031797 7.667880 38 H 4.579089 11.772749 11.295630 6.810850 8.526248 39 H 2.673641 14.052279 13.176618 8.979778 9.941782 40 H 2.673776 13.254806 11.196077 8.609054 8.220235 41 H 4.593491 10.782649 8.885067 6.287024 6.419781 42 H 11.050450 5.198708 2.576512 4.789809 6.249697 43 H 11.273981 4.796802 3.545863 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634310 2.242991 0.000000 39 H 8.333630 4.693493 2.450771 0.000000 40 H 6.514514 6.336643 4.950947 4.298020 0.000000 41 H 4.098013 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476493 8.882483 10.717485 8.887521 43 H 3.194803 6.906395 8.552423 10.579274 9.395693 41 42 43 41 H 0.000000 42 H 6.536403 0.000000 43 H 7.011039 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202534 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4410927770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000008 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1677 193. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001019 0.000000086 -0.000000526 2 9 0.000000651 0.000001916 -0.000000467 3 9 0.000001387 -0.000000090 0.000000625 4 8 -0.000000440 -0.000000009 -0.000000212 5 1 -0.000000381 0.000000118 -0.000000207 6 7 0.000000929 -0.000000139 0.000000454 7 7 0.000000048 -0.000000053 0.000000051 8 7 0.000000409 -0.000000415 0.000000387 9 7 -0.000000221 -0.000000260 0.000000020 10 7 -0.000000646 -0.000000567 0.000000009 11 6 0.000000364 0.000000053 0.000000148 12 6 0.000000884 -0.000000399 0.000000618 13 6 0.000000243 -0.000000653 0.000000368 14 6 0.000000084 -0.000000171 0.000000081 15 6 0.000000502 0.000000160 0.000000212 16 6 0.000000284 0.000000906 -0.000000228 17 6 0.000000757 0.000001415 -0.000000230 18 6 0.000001303 0.000001273 0.000000108 19 6 0.000001308 0.000000767 0.000000373 20 6 0.000001204 0.000000365 0.000000516 21 6 0.000000122 -0.000000216 0.000000142 22 6 -0.000000385 -0.000000124 -0.000000124 23 6 -0.000001158 0.000000057 -0.000000572 24 6 -0.000000740 -0.000000134 -0.000000321 25 6 -0.000000720 -0.000000243 -0.000000265 26 6 -0.000001212 -0.000000134 -0.000000494 27 6 -0.000001155 -0.000000115 -0.000000447 28 6 -0.000000702 -0.000000385 -0.000000076 29 6 -0.000000257 -0.000000593 0.000000199 30 6 -0.000000235 -0.000000408 0.000000077 31 6 -0.000000625 -0.000000633 -0.000000376 32 1 0.000000221 0.000000333 -0.000000041 33 1 0.000001249 -0.000000626 0.000000856 34 1 -0.000000084 0.000000936 -0.000000432 35 1 0.000001558 0.000001545 0.000000097 36 1 0.000000378 -0.000000540 0.000000402 37 1 -0.000001567 0.000000158 -0.000000817 38 1 -0.000001592 0.000000018 -0.000000778 39 1 -0.000001541 -0.000000146 -0.000000702 40 1 0.000000180 -0.000000697 0.000000339 41 1 0.000000133 -0.000000512 0.000000257 42 1 0.000000605 -0.000000841 0.000000632 43 1 -0.000000128 -0.000001001 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000053 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 3.18D-12 DEPred=-6.34D-12 R=-5.02D-01 Trust test=-5.02D-01 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.12309947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42024 0.57976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 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-0.00000 -0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000028 0.000004 NO Predicted change in Energy=-2.202725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734453 5.275622 7.319861 2 9 0 -1.123721 7.877713 3.771941 3 9 0 3.834726 9.718651 3.963100 4 8 0 3.139302 5.677176 4.877668 5 1 0 3.376074 5.429667 3.957831 6 7 0 5.317180 7.407702 0.969221 7 7 0 4.494020 6.002652 2.518436 8 7 0 4.996593 7.113347 3.109808 9 7 0 2.017300 7.547423 8.471933 10 7 0 -0.449345 9.374766 15.437115 11 6 0 4.706607 6.229376 1.236538 12 6 0 5.477585 7.936989 2.169239 13 6 0 4.934304 7.259675 4.554741 14 6 0 3.530827 6.986915 5.059494 15 6 0 2.381029 8.044347 4.920947 16 6 0 1.044945 7.519965 4.567163 17 6 0 0.091334 8.347336 4.105510 18 6 0 0.283886 9.777803 4.192974 19 6 0 1.559310 10.217567 4.182304 20 6 0 2.589764 9.395652 4.384925 21 6 0 3.040278 7.614719 6.291614 22 6 0 2.291244 6.927550 7.363599 23 6 0 1.091204 5.481711 8.896192 24 6 0 1.333755 6.743513 9.357614 25 6 0 0.942745 7.293568 10.668698 26 6 0 0.245919 6.522759 11.606104 27 6 0 -0.114241 7.052577 12.832119 28 6 0 0.220538 8.374471 13.142557 29 6 0 0.916352 9.154791 12.215268 30 6 0 1.271380 8.614199 10.991368 31 6 0 -0.150199 8.927968 14.412047 32 1 0 4.411169 5.520662 0.476197 33 1 0 5.924882 8.892597 2.399243 34 1 0 0.837920 6.466488 4.696108 35 1 0 -0.579277 10.398104 4.428298 36 1 0 3.647470 8.419869 6.691296 37 1 0 0.582005 4.666742 9.388063 38 1 0 -0.021441 5.496676 11.382573 39 1 0 -0.653851 6.447346 13.551114 40 1 0 1.175645 10.179230 12.456143 41 1 0 1.810302 9.212263 10.267681 42 1 0 5.279380 8.256043 4.810993 43 1 0 5.595644 6.521805 5.015365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246691 0.000000 3 F 5.951428 5.292617 0.000000 4 O 2.845901 4.923246 4.201615 0.000000 5 H 3.744582 5.125976 4.313441 0.981540 0.000000 6 N 7.596863 7.039982 4.062200 4.797273 4.075820 7 N 5.585469 6.053605 4.041085 2.739922 1.910490 8 N 5.634122 6.203299 2.977524 2.938953 2.485961 9 N 2.562880 5.662599 5.324175 4.204219 5.168005 10 N 9.352100 11.780163 12.252532 11.749574 12.726806 11 C 6.837409 6.567953 4.513243 4.002399 3.132936 12 C 6.900929 6.793336 3.015169 4.232010 3.728549 13 C 4.671338 6.139578 2.757838 2.414668 2.476553 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720038 3.692053 2.415368 2.486031 2.958759 16 C 3.617989 2.337407 3.603052 2.806887 3.189795 17 C 4.739970 1.344683 3.989207 4.125057 4.395921 18 C 5.670202 2.401868 3.558764 5.043545 5.340711 19 C 5.856429 3.583570 2.339762 4.857474 5.125915 20 C 5.130307 4.058307 1.353586 3.791022 4.065676 21 C 2.869468 4.874096 3.237229 2.400650 3.214615 22 C 1.743788 5.046266 4.662186 2.909037 3.875534 23 C 1.714952 6.074921 7.057901 4.514581 5.441575 24 C 2.543167 6.206878 6.648840 4.946412 5.920719 25 C 3.989188 7.223349 7.694779 6.401064 7.377733 26 C 4.705632 8.067585 9.028222 7.372824 8.335995 27 C 6.079492 9.153509 10.067859 8.703480 9.673113 28 C 6.767466 9.479571 9.956486 9.170768 10.148323 29 C 6.299385 8.779669 8.771153 8.418770 9.386801 30 C 4.984024 7.641927 7.562216 7.035095 8.002601 31 C 8.196991 10.736044 11.210946 10.596832 11.574253 32 H 7.352591 6.859491 5.487613 4.584222 3.633384 33 H 7.406394 7.252385 2.738023 4.923513 4.573565 34 H 3.017617 2.587214 4.482713 2.439741 2.839415 35 H 6.320941 2.660751 4.490154 6.026352 6.368006 36 H 3.733767 5.619683 3.027367 3.327139 4.060394 37 H 2.444654 6.690341 8.095196 5.282462 6.154372 38 H 4.431440 8.050223 9.367160 7.234409 8.165439 39 H 6.775356 9.894390 11.080558 9.497886 10.455000 40 H 7.123134 9.273588 8.911489 9.030932 9.981059 41 H 4.918591 7.251493 6.640968 6.581438 7.521561 42 H 5.267241 6.497881 2.223774 3.351856 3.512671 43 H 4.666098 6.966667 3.798410 2.601149 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630580 6.149552 0.000000 10 N 15.698475 14.237285 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602474 13 C 3.608941 2.433207 1.453658 4.892454 12.324097 14 C 4.483130 2.890241 2.442484 3.774874 11.368316 15 C 4.964115 3.795432 3.314839 3.603988 10.971364 16 C 5.586571 4.289013 4.231399 4.024109 11.127850 17 C 6.166741 5.234500 5.155164 4.838889 11.390927 18 C 6.429931 5.897547 5.521067 5.127260 11.275228 19 C 5.686900 5.398748 4.754087 5.073494 11.463672 20 C 4.801851 4.315370 3.553542 4.521869 11.462440 21 C 5.792668 4.353044 3.768611 2.409316 9.945624 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169137 2.303219 7.766135 24 C 9.309885 7.570370 7.251774 1.377656 6.860268 25 C 10.640891 8.983584 8.579217 2.458635 5.385824 26 C 11.817111 10.045028 9.752166 3.743095 4.826384 27 C 13.052003 11.345063 10.983972 4.878479 3.505833 28 C 13.232555 11.694448 11.182897 5.072188 2.591202 29 C 12.202179 10.805750 10.184559 4.219985 3.506254 30 C 10.875089 9.433778 8.845832 2.835835 4.827424 31 C 14.591539 13.099016 12.550813 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195919 33 H 2.149227 3.226973 2.128932 7.345492 14.520653 34 H 5.902487 4.280709 4.497704 4.100757 11.201980 35 H 7.461630 6.978962 6.604420 5.587447 11.057041 36 H 6.046037 4.896157 4.044031 2.566960 9.704899 37 H 10.040500 8.017499 8.055491 3.346295 7.734352 38 H 11.857099 9.960840 9.809838 4.102908 5.626899 39 H 13.959925 12.182705 11.890834 5.843226 3.488354 40 H 12.521304 11.278894 10.552405 4.848579 3.489118 41 H 10.100296 8.806517 8.111291 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954371 12.123708 43 H 4.151341 2.778084 2.083250 5.079794 12.381202 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719884 4.143922 2.696114 1.568245 0.000000 16 C 5.115315 5.056901 3.898079 2.589621 1.478262 17 C 5.832453 5.738400 4.983892 3.819809 2.449376 18 C 6.394709 5.870146 5.300776 4.368356 2.816526 19 C 5.872707 4.960478 4.503156 3.885029 2.437971 20 C 4.941525 3.921285 3.176177 2.672575 1.468644 21 C 5.499965 4.799823 2.594247 1.467274 1.580480 22 C 6.622862 6.176821 3.871145 2.617058 2.687349 23 C 8.502966 8.397656 6.064551 4.789326 4.902379 24 C 8.808651 8.382628 6.024779 4.833239 4.740565 25 C 10.211014 9.655028 7.301655 6.185093 5.972350 26 C 11.292109 10.882317 8.499749 7.339221 7.180895 27 C 12.584742 12.072602 9.697716 8.585134 8.354437 28 C 12.902695 12.175453 9.859663 8.844164 8.507148 29 C 11.977337 11.100026 8.855455 7.920875 7.522332 30 C 10.613429 9.796976 7.528739 6.552883 6.197262 31 C 14.299126 13.510749 11.216143 10.236595 9.862499 32 H 1.080591 3.137240 4.464567 4.891985 5.499660 33 H 3.151004 1.079890 2.879904 4.054634 4.431413 34 H 5.195343 5.483971 4.174865 2.766702 2.218418 35 H 7.450248 6.917081 6.345494 5.378436 3.813959 36 H 5.972807 4.902193 2.750793 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728461 5.882162 38 H 11.217545 11.003633 8.618983 7.404104 7.349497 39 H 13.432453 13.013862 10.621774 9.482102 9.286586 40 H 12.407602 11.373422 9.224071 8.393341 7.924005 41 H 9.942220 8.981094 6.797770 5.919255 5.502483 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084228 3.662960 2.647668 22 C 3.118377 4.179778 4.712355 4.634715 3.879838 23 C 4.785093 5.671171 6.420936 6.698373 6.157609 24 C 4.861554 5.630315 6.081335 6.237288 5.773996 25 C 6.106589 6.701549 6.967102 7.141655 6.827681 26 C 7.153990 7.720874 8.096373 8.395798 8.117423 27 C 8.358927 8.824532 9.067534 9.361476 9.173698 28 C 8.657206 9.038011 9.059161 9.245294 9.129741 29 C 7.821937 8.191508 8.071267 8.128431 8.010780 30 C 6.520662 6.991334 6.967587 7.001217 6.781880 31 C 10.016616 10.325705 10.263533 10.451466 10.405254 32 H 5.662568 6.310545 6.998010 6.627914 5.797518 33 H 5.513418 6.102372 5.985140 4.898272 3.913951 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477773 4.397460 4.404463 3.726550 2.718500 37 H 5.621057 6.457004 7.293885 7.672465 7.171128 38 H 7.188929 7.816305 8.373267 8.753826 8.425407 39 H 9.205857 9.663575 9.977277 10.338629 10.160342 40 H 8.326151 8.617693 8.320838 8.282819 8.231543 41 H 5.995461 6.455641 6.289026 6.172961 5.937003 42 H 4.304846 5.236589 5.258579 4.252263 2.951995 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331152 7.342325 9.050967 9.478682 10.911473 33 H 5.010435 6.458294 8.786861 8.609061 9.785830 34 H 2.952026 3.072497 4.321416 4.695980 6.030496 35 H 4.931567 5.375930 6.850073 6.427587 7.134233 36 H 1.084756 2.125643 4.475359 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475074 6.207049 7.351562 43 H 3.058295 4.074052 6.035942 6.088348 7.362422 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247449 13.643398 12.776010 11.401626 33 H 11.073981 12.194326 12.174843 11.023088 9.775336 34 H 6.935537 8.212477 8.681248 7.985667 6.665646 35 H 8.198790 9.057208 8.981821 8.026184 7.048484 36 H 6.270959 7.330052 7.305114 6.205915 4.916725 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632123 9.740530 9.747865 8.641009 7.374915 43 H 8.488664 9.694646 9.918437 8.981481 7.667463 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071481 5.609844 6.085950 0.000000 35 H 10.100527 8.019545 6.977657 4.187812 0.000000 36 H 8.619191 6.900442 4.881782 3.961067 5.186517 37 H 6.628317 9.737199 9.759497 5.031801 7.667878 38 H 4.579088 11.772751 11.295630 6.810863 8.526260 39 H 2.673641 14.052282 13.176615 8.979803 9.941821 40 H 2.673776 13.254810 11.196067 8.609103 8.220338 41 H 4.593491 10.782652 8.885059 6.287068 6.419867 42 H 11.050432 5.198708 2.576512 4.789809 6.249699 43 H 11.273951 4.796803 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634308 2.242991 0.000000 39 H 8.333625 4.693493 2.450772 0.000000 40 H 6.514501 6.336643 4.950947 4.298019 0.000000 41 H 4.097999 4.790010 4.289971 4.949520 2.475315 42 H 2.495097 7.476495 8.882481 10.717477 8.887497 43 H 3.194805 6.906398 8.552420 10.579260 9.395655 41 42 43 41 H 0.000000 42 H 6.536382 0.000000 43 H 7.011006 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202523 0.0637673 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403712493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000012 0.000002 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1212. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3310 1212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2941 855. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 0.000000072 -0.000000466 2 9 0.000000582 0.000001913 -0.000000445 3 9 0.000001213 -0.000000125 0.000000694 4 8 -0.000000436 0.000000019 -0.000000261 5 1 -0.000000384 0.000000075 -0.000000185 6 7 0.000000846 -0.000000046 0.000000386 7 7 0.000000130 -0.000000058 0.000000049 8 7 0.000000398 -0.000000354 0.000000327 9 7 -0.000000332 -0.000000224 -0.000000101 10 7 -0.000000657 -0.000000685 -0.000000327 11 6 0.000000303 0.000000030 0.000000220 12 6 0.000000955 -0.000000515 0.000000685 13 6 0.000000263 -0.000000640 0.000000405 14 6 -0.000000074 -0.000000269 0.000000064 15 6 0.000000628 0.000000462 0.000000065 16 6 0.000000413 0.000000904 -0.000000164 17 6 0.000000693 0.000001315 -0.000000204 18 6 0.000001281 0.000001250 0.000000140 19 6 0.000001616 0.000000848 0.000000383 20 6 0.000001150 0.000000224 0.000000398 21 6 0.000000136 -0.000000248 0.000000183 22 6 -0.000000285 -0.000000108 -0.000000120 23 6 -0.000001079 0.000000053 -0.000000575 24 6 -0.000000783 -0.000000171 -0.000000239 25 6 -0.000000701 -0.000000229 -0.000000233 26 6 -0.000001087 -0.000000157 -0.000000552 27 6 -0.000001161 -0.000000344 -0.000000483 28 6 -0.000000706 -0.000000493 -0.000000274 29 6 -0.000000207 -0.000000409 -0.000000018 30 6 -0.000000278 -0.000000483 0.000000005 31 6 -0.000000744 -0.000000312 0.000000364 32 1 0.000000197 0.000000361 -0.000000057 33 1 0.000001235 -0.000000619 0.000000856 34 1 -0.000000104 0.000000940 -0.000000427 35 1 0.000001508 0.000001590 0.000000130 36 1 0.000000365 -0.000000567 0.000000406 37 1 -0.000001571 0.000000154 -0.000000818 38 1 -0.000001519 -0.000000001 -0.000000727 39 1 -0.000001508 -0.000000167 -0.000000641 40 1 0.000000088 -0.000000638 0.000000330 41 1 0.000000075 -0.000000485 0.000000251 42 1 0.000000594 -0.000000857 0.000000619 43 1 -0.000000097 -0.000001007 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000084 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -4.09D-12 DEPred=-2.20D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.98120199D-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: 0.41876 0.58124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 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0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.890768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734494 5.275606 7.319874 2 9 0 -1.123723 7.877736 3.771993 3 9 0 3.834736 9.718646 3.963099 4 8 0 3.139301 5.677172 4.877661 5 1 0 3.376066 5.429666 3.957821 6 7 0 5.317159 7.407704 0.969205 7 7 0 4.494002 6.002653 2.518420 8 7 0 4.996585 7.113342 3.109793 9 7 0 2.017313 7.547417 8.471933 10 7 0 -0.449403 9.374785 15.437084 11 6 0 4.706581 6.229380 1.236521 12 6 0 5.477577 7.936985 2.169224 13 6 0 4.934309 7.259665 4.554727 14 6 0 3.530834 6.986908 5.059490 15 6 0 2.381041 8.044347 4.920958 16 6 0 1.044951 7.519974 4.567187 17 6 0 0.091338 8.347351 4.105550 18 6 0 0.283900 9.777816 4.193017 19 6 0 1.559326 10.217574 4.182333 20 6 0 2.589778 9.395652 4.384939 21 6 0 3.040300 7.614709 6.291617 22 6 0 2.291268 6.927540 7.363604 23 6 0 1.091238 5.481697 8.896201 24 6 0 1.333773 6.743505 9.357616 25 6 0 0.942749 7.293565 10.668694 26 6 0 0.245929 6.522753 11.606104 27 6 0 -0.114245 7.052577 12.832111 28 6 0 0.220511 8.374479 13.142540 29 6 0 0.916318 9.154801 12.215247 30 6 0 1.271362 8.614204 10.991354 31 6 0 -0.150243 8.927982 14.412022 32 1 0 4.411133 5.520672 0.476179 33 1 0 5.924880 8.892589 2.399229 34 1 0 0.837921 6.466497 4.696132 35 1 0 -0.579257 10.398122 4.428355 36 1 0 3.647500 8.419854 6.691299 37 1 0 0.582045 4.666727 9.388075 38 1 0 -0.021413 5.496665 11.382580 39 1 0 -0.653850 6.447344 13.551108 40 1 0 1.175594 10.179247 12.456115 41 1 0 1.810279 9.212270 10.267665 42 1 0 5.279391 8.256030 4.810981 43 1 0 5.595650 6.521790 5.015342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246708 0.000000 3 F 5.951433 5.292617 0.000000 4 O 2.845899 4.923247 4.201615 0.000000 5 H 3.744581 5.125981 4.313439 0.981540 0.000000 6 N 7.596863 7.039994 4.062195 4.797274 4.075820 7 N 5.585467 6.053612 4.041081 2.739921 1.910490 8 N 5.634118 6.203304 2.977521 2.938953 2.485960 9 N 2.562880 5.662566 5.324176 4.204221 5.168006 10 N 9.352100 11.780076 12.252527 11.749577 12.726808 11 C 6.837409 6.567963 4.513238 4.002399 3.132936 12 C 6.900927 6.793345 3.015166 4.232011 3.728549 13 C 4.671332 6.139580 2.757839 2.414668 2.476552 14 C 3.356296 4.910818 2.959193 1.379047 1.913800 15 C 3.720046 3.692053 2.415368 2.486031 2.958760 16 C 3.618002 2.337408 3.603052 2.806888 3.189798 17 C 4.739985 1.344683 3.989207 4.125057 4.395924 18 C 5.670216 2.401868 3.558765 5.043545 5.340714 19 C 5.856440 3.583570 2.339762 4.857474 5.125916 20 C 5.130315 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874093 3.237233 2.400651 3.214616 22 C 1.743788 5.046257 4.662189 2.909037 3.875535 23 C 1.714952 6.074913 7.057905 4.514581 5.441575 24 C 2.543167 6.206847 6.648842 4.946413 5.920719 25 C 3.989188 7.223299 7.694778 6.401065 7.377734 26 C 4.705632 8.067541 9.028222 7.372825 8.335995 27 C 6.079492 9.153451 10.067858 8.703481 9.673114 28 C 6.767466 9.479497 9.956482 9.170770 10.148325 29 C 6.299385 8.779590 8.771148 8.418773 9.386803 30 C 4.984024 7.641858 7.562212 7.035098 8.002602 31 C 8.196991 10.735963 11.210941 10.596835 11.574255 32 H 7.352592 6.859503 5.487607 4.584222 3.633384 33 H 7.406392 7.252394 2.738022 4.923513 4.573565 34 H 3.017629 2.587214 4.482713 2.439741 2.839419 35 H 6.320956 2.660752 4.490154 6.026352 6.368009 36 H 3.733764 5.619681 3.027374 3.327139 4.060394 37 H 2.444654 6.690337 8.095200 5.282462 6.154372 38 H 4.431440 8.050194 9.367162 7.234409 8.165439 39 H 6.775356 9.894336 11.080557 9.497887 10.455001 40 H 7.123134 9.273499 8.911482 9.030935 9.981061 41 H 4.918591 7.251421 6.640964 6.581441 7.521563 42 H 5.267235 6.497882 2.223775 3.351856 3.512671 43 H 4.666086 6.966669 3.798411 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149555 0.000000 10 N 15.698476 14.237289 13.665101 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200648 14.602481 13 C 3.608941 2.433207 1.453658 4.892461 12.324114 14 C 4.483131 2.890240 2.442485 3.774875 11.368319 15 C 4.964117 3.795432 3.314839 3.603978 10.971343 16 C 5.586577 4.289016 4.231402 4.024088 11.127806 17 C 6.166750 5.234505 5.155169 4.838861 11.390860 18 C 6.429938 5.897550 5.521069 5.127234 11.275158 19 C 5.686904 5.398749 4.754088 5.073476 11.463625 20 C 4.801852 4.315369 3.553542 4.521859 11.462415 21 C 5.792669 4.353044 3.768610 2.409317 9.945625 22 C 7.090481 5.402154 5.044618 1.299112 8.870251 23 C 9.187230 7.247503 7.169137 2.303219 7.766135 24 C 9.309886 7.570371 7.251777 1.377656 6.860268 25 C 10.640892 8.983586 8.579222 2.458635 5.385824 26 C 11.817112 10.045030 9.752170 3.743095 4.826384 27 C 13.052004 11.345066 10.983977 4.878479 3.505833 28 C 13.232557 11.694452 11.182904 5.072188 2.591202 29 C 12.202181 10.805754 10.184568 4.219985 3.506254 30 C 10.875090 9.433781 8.845839 2.835835 4.827425 31 C 14.591541 13.099020 12.550822 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195915 33 H 2.149227 3.226972 2.128932 7.345496 14.520663 34 H 5.902493 4.280713 4.497707 4.100735 11.201937 35 H 7.461638 6.978965 6.604423 5.587416 11.056952 36 H 6.046037 4.896156 4.044031 2.566966 9.704909 37 H 10.040500 8.017498 8.055490 3.346295 7.734352 38 H 11.857100 9.960840 9.809840 4.102908 5.626899 39 H 13.959926 12.182707 11.890838 5.843226 3.488354 40 H 12.521306 11.278898 10.552415 4.848579 3.489119 41 H 10.100298 8.806521 8.111299 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954377 12.123727 43 H 4.151341 2.778085 2.083250 5.079806 12.381233 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719885 4.143923 2.696114 1.568245 0.000000 16 C 5.115320 5.056906 3.898079 2.589621 1.478262 17 C 5.832460 5.738408 4.983893 3.819809 2.449376 18 C 6.394715 5.870152 5.300776 4.368356 2.816526 19 C 5.872709 4.960482 4.503156 3.885029 2.437970 20 C 4.941525 3.921286 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176822 3.871145 2.617058 2.687347 23 C 8.502966 8.397656 6.064550 4.789326 4.902379 24 C 8.808651 8.382630 6.024784 4.833240 4.740558 25 C 10.211014 9.655032 7.301664 6.185094 5.972338 26 C 11.292109 10.882319 8.499756 7.339222 7.180885 27 C 12.584742 12.072606 9.697725 8.585135 8.354424 28 C 12.902695 12.175458 9.859677 8.844166 8.507131 29 C 11.977337 11.100033 8.855471 7.920878 7.522311 30 C 10.613429 9.796981 7.528753 6.552886 6.197243 31 C 14.299126 13.510756 11.216159 10.236598 9.862479 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054635 4.431414 34 H 5.195349 5.483977 4.174866 2.766702 2.218418 35 H 7.450255 6.917088 6.345494 5.378435 3.813958 36 H 5.972807 4.902194 2.750792 2.174797 2.208852 37 H 9.268307 9.315183 7.001913 5.728460 5.882163 38 H 11.217545 11.003635 8.618987 7.404104 7.349491 39 H 13.432452 13.013866 10.621782 9.482103 9.286574 40 H 12.407602 11.373430 9.224090 8.393345 7.923981 41 H 9.942221 8.981101 6.797786 5.919259 5.502462 42 H 4.148756 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180740 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743266 4.084226 3.662960 2.647670 22 C 3.118370 4.179770 4.712348 4.634711 3.879837 23 C 4.785089 5.671166 6.420933 6.698372 6.157610 24 C 4.861536 5.630290 6.081312 6.237274 5.773989 25 C 6.106562 6.701510 6.967064 7.141630 6.827668 26 C 7.153966 7.720840 8.096340 8.395778 8.117413 27 C 8.358897 8.824488 9.067491 9.361448 9.173683 28 C 8.657168 9.037954 9.059102 9.245254 9.129720 29 C 7.821894 8.191444 8.071200 8.128386 8.010756 30 C 6.520623 6.991278 6.967529 7.001178 6.781858 31 C 10.016574 10.325641 10.263467 10.451422 10.405231 32 H 5.662574 6.310553 6.998016 6.627916 5.797518 33 H 5.513423 6.102379 5.985146 4.898276 3.913953 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477772 4.397459 4.404461 3.726550 2.718503 37 H 5.621056 6.457002 7.293885 7.672466 7.171130 38 H 7.188915 7.816284 8.373248 8.753815 8.425402 39 H 9.205829 9.663535 9.977238 10.338604 10.160330 40 H 8.326103 8.617621 8.320760 8.282765 8.231514 41 H 5.995418 6.455580 6.288960 6.172915 5.936979 42 H 4.304845 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870081 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478681 10.911471 33 H 5.010436 6.458296 8.786861 8.609064 9.785835 34 H 2.952023 3.072489 4.321410 4.695960 6.030467 35 H 4.931564 5.375922 6.850068 6.427559 7.134186 36 H 1.084756 2.125644 4.475359 3.908034 4.940028 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148452 6.475073 6.207054 7.351571 43 H 3.058294 4.074053 6.035941 6.088357 7.362439 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925951 13.247447 13.643395 12.776007 11.401623 33 H 11.073985 12.194331 12.174851 11.023097 9.775344 34 H 6.935512 8.212446 8.681210 7.985626 6.665609 35 H 8.198749 9.057153 8.981746 8.026099 7.048411 36 H 6.270963 7.330058 7.305123 6.205925 4.916735 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632130 9.740541 9.747880 8.641027 7.374930 43 H 8.488677 9.694664 9.918463 8.981510 7.667488 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461633 4.166459 0.000000 34 H 10.071440 5.609851 6.085954 0.000000 35 H 10.100444 8.019552 6.977663 4.187812 0.000000 36 H 8.619200 6.900442 4.881783 3.961064 5.186514 37 H 6.628317 9.737199 9.759497 5.031797 7.667877 38 H 4.579089 11.772750 11.295632 6.810846 8.526236 39 H 2.673641 14.052279 13.176621 8.979775 9.941772 40 H 2.673776 13.254806 11.196078 8.609058 8.220239 41 H 4.593491 10.782650 8.885068 6.287029 6.419787 42 H 11.050449 5.198707 2.576511 4.789809 6.249697 43 H 11.273980 4.796803 3.545861 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634311 2.242991 0.000000 39 H 8.333630 4.693493 2.450771 0.000000 40 H 6.514513 6.336643 4.950947 4.298020 0.000000 41 H 4.098012 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476493 8.882485 10.717486 8.887518 43 H 3.194803 6.906395 8.552426 10.579276 9.395689 41 42 43 41 H 0.000000 42 H 6.536400 0.000000 43 H 7.011035 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202534 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4410611741 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000017 -0.000007 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1679 174. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2022 712. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001007 0.000000106 -0.000000551 2 9 0.000000576 0.000001897 -0.000000504 3 9 0.000001467 -0.000000044 0.000000661 4 8 -0.000000436 0.000000005 -0.000000189 5 1 -0.000000381 0.000000071 -0.000000247 6 7 0.000000888 -0.000000129 0.000000524 7 7 0.000000044 -0.000000156 0.000000060 8 7 0.000000438 -0.000000379 0.000000395 9 7 -0.000000233 -0.000000257 -0.000000002 10 7 -0.000000640 -0.000000581 -0.000000010 11 6 0.000000399 0.000000099 0.000000129 12 6 0.000000886 -0.000000365 0.000000522 13 6 0.000000232 -0.000000657 0.000000396 14 6 0.000000091 -0.000000135 0.000000112 15 6 0.000000391 0.000000146 0.000000157 16 6 0.000000339 0.000000897 -0.000000187 17 6 0.000000896 0.000001407 -0.000000148 18 6 0.000001293 0.000001260 0.000000130 19 6 0.000001390 0.000000811 0.000000399 20 6 0.000001051 0.000000262 0.000000439 21 6 0.000000102 -0.000000238 0.000000132 22 6 -0.000000355 -0.000000149 -0.000000105 23 6 -0.000001200 0.000000048 -0.000000591 24 6 -0.000000699 -0.000000110 -0.000000297 25 6 -0.000000734 -0.000000236 -0.000000259 26 6 -0.000001193 -0.000000134 -0.000000509 27 6 -0.000001159 -0.000000227 -0.000000468 28 6 -0.000000674 -0.000000414 -0.000000142 29 6 -0.000000230 -0.000000537 0.000000108 30 6 -0.000000249 -0.000000418 0.000000053 31 6 -0.000000682 -0.000000551 -0.000000199 32 1 0.000000218 0.000000334 -0.000000023 33 1 0.000001239 -0.000000639 0.000000858 34 1 -0.000000082 0.000001002 -0.000000430 35 1 0.000001541 0.000001558 0.000000066 36 1 0.000000366 -0.000000538 0.000000394 37 1 -0.000001566 0.000000153 -0.000000814 38 1 -0.000001552 0.000000016 -0.000000754 39 1 -0.000001515 -0.000000154 -0.000000669 40 1 0.000000150 -0.000000676 0.000000342 41 1 0.000000103 -0.000000508 0.000000253 42 1 0.000000605 -0.000000834 0.000000628 43 1 -0.000000121 -0.000001009 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000034 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.73D-11 DEPred=-3.89D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.56008305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806427D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 -0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 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-0.00000 -2.56365 D41 2.45020 -0.00000 0.00000 -0.00001 -0.00001 2.45019 D42 -0.07544 0.00000 0.00000 -0.00001 -0.00001 -0.07545 D43 0.10061 -0.00000 0.00000 0.00001 0.00001 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67406 D45 -2.36192 0.00000 0.00000 0.00001 0.00001 -2.36192 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 0.00000 0.00000 0.00000 0.00000 0.30402 D49 -0.25663 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 -0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32271 D52 -0.80443 -0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02925 -0.00000 0.00000 -0.00001 -0.00001 0.02924 D54 3.04149 -0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 -0.00000 -0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48998 D57 1.18967 -0.00000 0.00000 -0.00001 -0.00001 1.18966 D58 -2.08127 -0.00000 0.00000 -0.00001 -0.00001 -2.08127 D59 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-0.00000 0.00018 D96 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.212884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734423 5.275631 7.319851 2 9 0 -1.123715 7.877719 3.771912 3 9 0 3.834733 9.718652 3.963109 4 8 0 3.139295 5.677177 4.877668 5 1 0 3.376071 5.429667 3.957833 6 7 0 5.317188 7.407700 0.969229 7 7 0 4.494026 6.002649 2.518442 8 7 0 4.996596 7.113344 3.109816 9 7 0 2.017294 7.547424 8.471933 10 7 0 -0.449320 9.374758 15.437128 11 6 0 4.706616 6.229372 1.236544 12 6 0 5.477589 7.936987 2.169248 13 6 0 4.934302 7.259672 4.554748 14 6 0 3.530822 6.986915 5.059496 15 6 0 2.381026 8.044349 4.920943 16 6 0 1.044944 7.519969 4.567150 17 6 0 0.091337 8.347341 4.105490 18 6 0 0.283891 9.777807 4.192955 19 6 0 1.559316 10.217571 4.182294 20 6 0 2.589767 9.395654 4.384923 21 6 0 3.040269 7.614720 6.291613 22 6 0 2.291230 6.927553 7.363596 23 6 0 1.091179 5.481718 8.896184 24 6 0 1.333744 6.743516 9.357612 25 6 0 0.942743 7.293568 10.668700 26 6 0 0.245943 6.522749 11.606119 27 6 0 -0.114210 7.052565 12.832136 28 6 0 0.220549 8.374467 13.142565 29 6 0 0.916337 9.154795 12.215263 30 6 0 1.271358 8.614206 10.991361 31 6 0 -0.150181 8.927962 14.412058 32 1 0 4.411181 5.520658 0.476202 33 1 0 5.924884 8.892595 2.399253 34 1 0 0.837916 6.466492 4.696094 35 1 0 -0.579273 10.398110 4.428272 36 1 0 3.647460 8.419870 6.691297 37 1 0 0.581971 4.666753 9.388052 38 1 0 -0.021398 5.496660 11.382596 39 1 0 -0.653798 6.447327 13.551141 40 1 0 1.175615 10.179240 12.456132 41 1 0 1.810261 9.212276 10.267665 42 1 0 5.279379 8.256039 4.811002 43 1 0 5.595639 6.521800 5.015374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246684 0.000000 3 F 5.951425 5.292618 0.000000 4 O 2.845902 4.923245 4.201616 0.000000 5 H 3.744583 5.125974 4.313443 0.981540 0.000000 6 N 7.596862 7.039970 4.062203 4.797272 4.075819 7 N 5.585471 6.053602 4.041091 2.739923 1.910491 8 N 5.634124 6.203294 2.977527 2.938953 2.485960 9 N 2.562880 5.662617 5.324172 4.204218 5.168005 10 N 9.352100 11.780204 12.252530 11.749573 12.726806 11 C 6.837409 6.567945 4.513248 4.002399 3.132936 12 C 6.900929 6.793325 3.015169 4.232009 3.728547 13 C 4.671343 6.139576 2.757838 2.414668 2.476552 14 C 3.356300 4.910817 2.959191 1.379047 1.913800 15 C 3.720034 3.692052 2.415368 2.486030 2.958759 16 C 3.617983 2.337407 3.603053 2.806886 3.189793 17 C 4.739963 1.344683 3.989207 4.125056 4.395919 18 C 5.670195 2.401868 3.558765 5.043544 5.340710 19 C 5.856424 3.583570 2.339762 4.857475 5.125915 20 C 5.130302 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874097 3.237226 2.400650 3.214615 22 C 1.743788 5.046272 4.662183 2.909037 3.875534 23 C 1.714952 6.074927 7.057898 4.514582 5.441577 24 C 2.543167 6.206897 6.648838 4.946412 5.920719 25 C 3.989188 7.223376 7.694777 6.401063 7.377733 26 C 4.705632 8.067633 9.028222 7.372824 8.335995 27 C 6.079492 9.153559 10.067860 8.703479 9.673113 28 C 6.767466 9.479606 9.956483 9.170767 10.148323 29 C 6.299385 8.779687 8.771147 8.418770 9.386801 30 C 4.984024 7.641939 7.562209 7.035095 8.002601 31 C 8.196991 10.736083 11.210943 10.596832 11.574253 32 H 7.352591 6.859484 5.487619 4.584222 3.633384 33 H 7.406394 7.252373 2.738019 4.923511 4.573564 34 H 3.017611 2.587213 4.482714 2.439740 2.839413 35 H 6.320935 2.660751 4.490155 6.026352 6.368005 36 H 3.733769 5.619684 3.027361 3.327139 4.060393 37 H 2.444654 6.690343 8.095193 5.282464 6.154373 38 H 4.431440 8.050283 9.367163 7.234408 8.165439 39 H 6.775356 9.894450 11.080560 9.497885 10.455000 40 H 7.123134 9.273596 8.911480 9.030932 9.981059 41 H 4.918591 7.251487 6.640958 6.581438 7.521560 42 H 5.267245 6.497881 2.223772 3.351855 3.512671 43 H 4.666105 6.966666 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197523 6.630580 6.149550 0.000000 10 N 15.698472 14.237284 13.665088 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200642 14.602469 13 C 3.608941 2.433207 1.453658 4.892451 12.324090 14 C 4.483129 2.890242 2.442484 3.774873 11.368315 15 C 4.964112 3.795434 3.314839 3.603993 10.971372 16 C 5.586564 4.289013 4.231397 4.024121 11.127870 17 C 6.166731 5.234498 5.155160 4.838905 11.390958 18 C 6.429922 5.897546 5.521063 5.127275 11.275259 19 C 5.686894 5.398750 4.754086 5.073503 11.463692 20 C 4.801849 4.315372 3.553542 4.521873 11.462448 21 C 5.792666 4.353045 3.768611 2.409316 9.945623 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169138 2.303219 7.766135 24 C 9.309883 7.570371 7.251773 1.377656 6.860268 25 C 10.640889 8.983585 8.579215 2.458635 5.385824 26 C 11.817110 10.045028 9.752162 3.743095 4.826384 27 C 13.052002 11.345063 10.983967 4.878479 3.505833 28 C 13.232553 11.694448 11.182893 5.072188 2.591202 29 C 12.202177 10.805750 10.184558 4.219985 3.506254 30 C 10.875086 9.433778 8.845831 2.835835 4.827424 31 C 14.591537 13.099016 12.550810 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195921 33 H 2.149227 3.226973 2.128933 7.345488 14.520646 34 H 5.902480 4.280708 4.497701 4.100769 11.202000 35 H 7.461620 6.978961 6.604417 5.587466 11.057082 36 H 6.046035 4.896158 4.044031 2.566957 9.704894 37 H 10.040500 8.017501 8.055493 3.346295 7.734353 38 H 11.857099 9.960839 9.809833 4.102908 5.626899 39 H 13.959924 12.182704 11.890828 5.843226 3.488354 40 H 12.521301 11.278894 10.552404 4.848579 3.489118 41 H 10.100294 8.806518 8.111291 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954367 12.123700 43 H 4.151342 2.778082 2.083249 5.079789 12.381190 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070788 3.611935 1.516220 0.000000 15 C 4.719883 4.143918 2.696115 1.568245 0.000000 16 C 5.115311 5.056894 3.898078 2.589621 1.478262 17 C 5.832447 5.738391 4.983891 3.819809 2.449376 18 C 6.394705 5.870137 5.300775 4.368356 2.816526 19 C 5.872705 4.960472 4.503157 3.885030 2.437972 20 C 4.941526 3.921281 3.176178 2.672574 1.468644 21 C 5.499965 4.799821 2.594248 1.467274 1.580480 22 C 6.622862 6.176819 3.871145 2.617058 2.687350 23 C 8.502967 8.397655 6.064551 4.789327 4.902379 24 C 8.808652 8.382625 6.024777 4.833239 4.740569 25 C 10.211014 9.655025 7.301651 6.185092 5.972356 26 C 11.292110 10.882312 8.499741 7.339220 7.180907 27 C 12.584743 12.072597 9.697707 8.585133 8.354449 28 C 12.902695 12.175448 9.859657 8.844163 8.507156 29 C 11.977336 11.100023 8.855452 7.920874 7.522334 30 C 10.613428 9.796973 7.528738 6.552883 6.197263 31 C 14.299126 13.510745 11.216137 10.236594 9.862507 32 H 1.080591 3.137240 4.464567 4.891985 5.499660 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195339 5.483965 4.174865 2.766703 2.218418 35 H 7.450243 6.917073 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750794 2.174797 2.208852 37 H 9.268308 9.315183 7.001917 5.728462 5.882160 38 H 11.217547 11.003629 8.618973 7.404102 7.349512 39 H 13.432454 13.013857 10.621763 9.482101 9.286600 40 H 12.407601 11.373419 9.224070 8.393340 7.924005 41 H 9.942219 8.981092 6.797773 5.919256 5.502478 42 H 4.148757 2.668323 1.085123 2.174828 2.908153 43 H 3.892997 3.180743 1.092702 2.117013 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743269 4.084229 3.662961 2.647667 22 C 3.118380 4.179782 4.712359 4.634717 3.879837 23 C 4.785096 5.671175 6.420939 6.698374 6.157608 24 C 4.861565 5.630330 6.081348 6.237296 5.773999 25 C 6.106604 6.701571 6.967123 7.141667 6.827686 26 C 7.154015 7.720911 8.096409 8.395822 8.117435 27 C 8.358953 8.824570 9.067572 9.361501 9.173710 28 C 8.657224 9.038039 9.059188 9.245311 9.129748 29 C 7.821946 8.191521 8.071280 8.128438 8.010781 30 C 6.520667 6.991343 6.967595 7.001220 6.781878 31 C 10.016635 10.325734 10.263562 10.451485 10.405262 32 H 5.662565 6.310540 6.998006 6.627914 5.797520 33 H 5.513410 6.102361 5.985129 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397461 4.404464 3.726549 2.718498 37 H 5.621057 6.457004 7.293885 7.672463 7.171125 38 H 7.188962 7.816352 8.373312 8.753856 8.425423 39 H 9.205888 9.663622 9.977324 10.338660 10.160358 40 H 8.326153 8.617698 8.320842 8.282818 8.231539 41 H 5.995455 6.455633 6.289016 6.172951 5.936995 42 H 4.304846 5.236589 5.258580 4.252265 2.951996 43 H 4.680391 5.870078 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050968 9.478683 10.911475 33 H 5.010433 6.458292 8.786859 8.609057 9.785825 34 H 2.952027 3.072502 4.321421 4.695991 6.030511 35 H 4.931570 5.375936 6.850077 6.427604 7.134260 36 H 1.084756 2.125642 4.475359 3.908028 4.940018 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759912 4.148451 6.475075 6.207047 7.351557 43 H 3.058296 4.074052 6.035943 6.088344 7.362415 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643400 12.776010 11.401626 33 H 11.073975 12.194319 12.174836 11.023083 9.775332 34 H 6.935563 8.212503 8.681266 7.985676 6.665653 35 H 8.198835 9.057256 8.981857 8.026202 7.048495 36 H 6.270953 7.330046 7.305110 6.205912 4.916723 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632114 9.740521 9.747858 8.641006 7.374913 43 H 8.488649 9.694630 9.918427 8.981477 7.667462 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461617 4.166459 0.000000 34 H 10.071500 5.609841 6.085943 0.000000 35 H 10.100566 8.019540 6.977646 4.187812 0.000000 36 H 8.619186 6.900442 4.881780 3.961068 5.186520 37 H 6.628317 9.737200 9.759496 5.031802 7.667879 38 H 4.579089 11.772755 11.295623 6.810896 8.526316 39 H 2.673641 14.052286 13.176608 8.979834 9.941880 40 H 2.673776 13.254810 11.196063 8.609107 8.220345 41 H 4.593491 10.782651 8.885056 6.287065 6.419859 42 H 11.050424 5.198708 2.576512 4.789810 6.249701 43 H 11.273940 4.796801 3.545865 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634302 2.242991 0.000000 39 H 8.333618 4.693494 2.450772 0.000000 40 H 6.514500 6.336643 4.950947 4.298020 0.000000 41 H 4.098001 4.790011 4.289971 4.949520 2.475315 42 H 2.495098 7.476497 8.882470 10.717465 8.887497 43 H 3.194807 6.906401 8.552399 10.579240 9.395656 41 42 43 41 H 0.000000 42 H 6.536386 0.000000 43 H 7.011013 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202518 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4400747770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000050 0.000029 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2069 297. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2641 2482. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000942 0.000000000 -0.000000402 2 9 0.000000785 0.000001971 -0.000000372 3 9 0.000001047 -0.000000217 0.000000717 4 8 -0.000000426 0.000000004 -0.000000321 5 1 -0.000000407 0.000000031 -0.000000154 6 7 0.000000892 -0.000000006 0.000000246 7 7 0.000000181 0.000000168 0.000000088 8 7 0.000000343 -0.000000416 0.000000248 9 7 -0.000000387 -0.000000175 -0.000000090 10 7 -0.000000752 -0.000000603 -0.000000160 11 6 0.000000235 -0.000000108 0.000000286 12 6 0.000000961 -0.000000579 0.000000915 13 6 0.000000304 -0.000000599 0.000000315 14 6 -0.000000121 -0.000000433 0.000000071 15 6 0.000000956 0.000000728 0.000000125 16 6 0.000000317 0.000000891 -0.000000207 17 6 0.000000283 0.000001279 -0.000000310 18 6 0.000001395 0.000001329 0.000000101 19 6 0.000001722 0.000000618 0.000000447 20 6 0.000001164 0.000000468 0.000000274 21 6 0.000000173 -0.000000197 0.000000156 22 6 -0.000000288 -0.000000096 -0.000000081 23 6 -0.000001018 0.000000058 -0.000000553 24 6 -0.000000825 -0.000000245 -0.000000327 25 6 -0.000000687 -0.000000236 -0.000000261 26 6 -0.000001170 -0.000000159 -0.000000515 27 6 -0.000001176 -0.000000062 -0.000000412 28 6 -0.000000776 -0.000000430 -0.000000114 29 6 -0.000000275 -0.000000545 0.000000211 30 6 -0.000000222 -0.000000449 0.000000080 31 6 -0.000000520 -0.000000565 -0.000000202 32 1 0.000000178 0.000000365 -0.000000094 33 1 0.000001247 -0.000000613 0.000000847 34 1 -0.000000117 0.000000805 -0.000000417 35 1 0.000001480 0.000001592 0.000000184 36 1 0.000000371 -0.000000568 0.000000428 37 1 -0.000001558 0.000000164 -0.000000828 38 1 -0.000001578 -0.000000002 -0.000000764 39 1 -0.000001553 -0.000000147 -0.000000718 40 1 0.000000140 -0.000000688 0.000000315 41 1 0.000000144 -0.000000499 0.000000256 42 1 0.000000591 -0.000000846 0.000000628 43 1 -0.000000113 -0.000000988 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000099 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.27D-11 DEPred=-1.21D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.29045356D-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: 0.14908 0.85092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.592367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734464 5.275618 7.319864 2 9 0 -1.123722 7.877716 3.771954 3 9 0 3.834727 9.718651 3.963100 4 8 0 3.139303 5.677175 4.877666 5 1 0 3.376074 5.429667 3.957829 6 7 0 5.317174 7.407703 0.969217 7 7 0 4.494017 6.002652 2.518432 8 7 0 4.996591 7.113347 3.109805 9 7 0 2.017303 7.547422 8.471933 10 7 0 -0.449358 9.374771 15.437108 11 6 0 4.706602 6.229376 1.236534 12 6 0 5.477582 7.936990 2.169235 13 6 0 4.934306 7.259674 4.554737 14 6 0 3.530829 6.986914 5.059493 15 6 0 2.381032 8.044347 4.920950 16 6 0 1.044947 7.519967 4.567169 17 6 0 0.091334 8.347338 4.105520 18 6 0 0.283888 9.777804 4.192985 19 6 0 1.559312 10.217568 4.182311 20 6 0 2.589766 9.395652 4.384928 21 6 0 3.040284 7.614717 6.291615 22 6 0 2.291250 6.927548 7.363601 23 6 0 1.091213 5.481707 8.896194 24 6 0 1.333760 6.743511 9.357614 25 6 0 0.942746 7.293567 10.668697 26 6 0 0.245917 6.522759 11.606102 27 6 0 -0.114246 7.052579 12.832115 28 6 0 0.220532 8.374473 13.142553 29 6 0 0.916348 9.154792 12.215264 30 6 0 1.271380 8.614199 10.991366 31 6 0 -0.150209 8.927972 14.412041 32 1 0 4.411162 5.520663 0.476193 33 1 0 5.924879 8.892597 2.399239 34 1 0 0.837921 6.466489 4.696114 35 1 0 -0.579274 10.398106 4.428312 36 1 0 3.647477 8.419866 6.691297 37 1 0 0.582016 4.666738 9.388067 38 1 0 -0.021442 5.496677 11.382571 39 1 0 -0.653858 6.447349 13.551109 40 1 0 1.175640 10.179231 12.456140 41 1 0 1.810304 9.212262 10.267680 42 1 0 5.279382 8.256041 4.810990 43 1 0 5.595646 6.521803 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246695 0.000000 3 F 5.951429 5.292617 0.000000 4 O 2.845901 4.923246 4.201616 0.000000 5 H 3.744582 5.125978 4.313441 0.981540 0.000000 6 N 7.596863 7.039984 4.062199 4.797273 4.075819 7 N 5.585469 6.053608 4.041085 2.739922 1.910490 8 N 5.634121 6.203300 2.977524 2.938953 2.485961 9 N 2.562880 5.662591 5.324175 4.204220 5.168005 10 N 9.352100 11.780142 12.252530 11.749575 12.726807 11 C 6.837409 6.567956 4.513243 4.002398 3.132936 12 C 6.900928 6.793337 3.015168 4.232010 3.728548 13 C 4.671337 6.139578 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720040 3.692053 2.415368 2.486031 2.958760 16 C 3.617992 2.337407 3.603053 2.806887 3.189797 17 C 4.739974 1.344683 3.989207 4.125057 4.395923 18 C 5.670206 2.401868 3.558765 5.043545 5.340713 19 C 5.856432 3.583570 2.339762 4.857475 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874095 3.237230 2.400651 3.214616 22 C 1.743788 5.046264 4.662186 2.909037 3.875535 23 C 1.714952 6.074919 7.057902 4.514582 5.441576 24 C 2.543167 6.206870 6.648840 4.946413 5.920719 25 C 3.989188 7.223336 7.694778 6.401064 7.377734 26 C 4.705632 8.067571 9.028220 7.372825 8.335995 27 C 6.079492 9.153492 10.067858 8.703481 9.673114 28 C 6.767466 9.479553 9.956484 9.170769 10.148324 29 C 6.299385 8.779653 8.771151 8.418771 9.386802 30 C 4.984024 7.641913 7.562214 7.035096 8.002601 31 C 8.196991 10.736025 11.210944 10.596833 11.574254 32 H 7.352591 6.859495 5.487613 4.584221 3.633384 33 H 7.406394 7.252385 2.738021 4.923512 4.573565 34 H 3.017619 2.587214 4.482713 2.439741 2.839417 35 H 6.320945 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619682 3.027369 3.327139 4.060394 37 H 2.444654 6.690340 8.095197 5.282463 6.154372 38 H 4.431441 8.050209 9.367159 7.234410 8.165440 39 H 6.775356 9.894372 11.080556 9.497887 10.455001 40 H 7.123134 9.273571 8.911487 9.030933 9.981060 41 H 4.918591 7.251481 6.640967 6.581438 7.521561 42 H 5.267240 6.497881 2.223773 3.351856 3.512671 43 H 4.666096 6.966668 3.798410 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630580 6.149553 0.000000 10 N 15.698475 14.237286 13.665094 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324101 14 C 4.483130 2.890241 2.442484 3.774874 11.368317 15 C 4.964116 3.795433 3.314840 3.603985 10.971358 16 C 5.586572 4.289015 4.231400 4.024104 11.127840 17 C 6.166742 5.234502 5.155165 4.838882 11.390911 18 C 6.429932 5.897549 5.521067 5.127254 11.275211 19 C 5.686900 5.398750 4.754087 5.073489 11.463661 20 C 4.801852 4.315371 3.553542 4.521866 11.462433 21 C 5.792668 4.353045 3.768611 2.409316 9.945624 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251775 1.377656 6.860268 25 C 10.640891 8.983585 8.579219 2.458635 5.385824 26 C 11.817111 10.045029 9.752168 3.743095 4.826384 27 C 13.052003 11.345064 10.983973 4.878479 3.505833 28 C 13.232555 11.694449 11.182899 5.072188 2.591202 29 C 12.202179 10.805751 10.184561 4.219985 3.506254 30 C 10.875089 9.433778 8.845833 2.835835 4.827424 31 C 14.591539 13.099018 12.550815 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195918 33 H 2.149227 3.226973 2.128932 7.345492 14.520655 34 H 5.902488 4.280711 4.497704 4.100751 11.201970 35 H 7.461631 6.978964 6.604421 5.587440 11.057019 36 H 6.046037 4.896157 4.044031 2.566962 9.704901 37 H 10.040500 8.017499 8.055491 3.346295 7.734352 38 H 11.857099 9.960841 9.809840 4.102908 5.626899 39 H 13.959925 12.182706 11.890835 5.843226 3.488354 40 H 12.521304 11.278895 10.552407 4.848579 3.489118 41 H 10.100296 8.806518 8.111292 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954372 12.123712 43 H 4.151341 2.778084 2.083250 5.079797 12.381209 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143921 2.696114 1.568245 0.000000 16 C 5.115317 5.056901 3.898079 2.589621 1.478262 17 C 5.832455 5.738401 4.983892 3.819809 2.449376 18 C 6.394712 5.870146 5.300776 4.368356 2.816526 19 C 5.872708 4.960479 4.503156 3.885030 2.437971 20 C 4.941526 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617058 2.687349 23 C 8.502966 8.397656 6.064551 4.789326 4.902379 24 C 8.808651 8.382628 6.024781 4.833239 4.740563 25 C 10.211014 9.655029 7.301657 6.185093 5.972347 26 C 11.292109 10.882317 8.499752 7.339222 7.180891 27 C 12.584742 12.072603 9.697719 8.585134 8.354433 28 C 12.902695 12.175454 9.859666 8.844164 8.507144 29 C 11.977337 11.100027 8.855458 7.920875 7.522327 30 C 10.613429 9.796976 7.528742 6.552884 6.197258 31 C 14.299126 13.510751 11.216147 10.236596 9.862494 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054634 4.431412 34 H 5.195345 5.483972 4.174865 2.766702 2.218418 35 H 7.450250 6.917082 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750793 2.174797 2.208852 37 H 9.268307 9.315183 7.001915 5.728460 5.882162 38 H 11.217545 11.003634 8.618986 7.404104 7.349493 39 H 13.432453 13.013863 10.621777 9.482103 9.286582 40 H 12.407602 11.373423 9.224074 8.393342 7.924000 41 H 9.942220 8.981095 6.797772 5.919256 5.502479 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743267 4.084228 3.662960 2.647669 22 C 3.118375 4.179776 4.712353 4.634714 3.879837 23 C 4.785092 5.671169 6.420935 6.698372 6.157609 24 C 4.861549 5.630309 6.081329 6.237284 5.773994 25 C 6.106582 6.701539 6.967092 7.141648 6.827677 26 C 7.153982 7.720862 8.096362 8.395791 8.117419 27 C 8.358918 8.824518 9.067521 9.361467 9.173693 28 C 8.657197 9.037997 9.059146 9.245284 9.129735 29 C 7.821928 8.191495 8.071253 8.128422 8.010774 30 C 6.520654 6.991323 6.967575 7.001209 6.781875 31 C 10.016605 10.325689 10.263517 10.451455 10.405248 32 H 5.662571 6.310548 6.998013 6.627916 5.797520 33 H 5.513417 6.102372 5.985139 4.898271 3.913950 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397460 4.404463 3.726550 2.718501 37 H 5.621056 6.457003 7.293885 7.672465 7.171128 38 H 7.188922 7.816295 8.373257 8.753819 8.425403 39 H 9.205847 9.663561 9.977264 10.338620 10.160337 40 H 8.326141 8.617679 8.320823 8.282808 8.231537 41 H 5.995454 6.455631 6.289015 6.172954 5.936999 42 H 4.304846 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010435 6.458294 8.786861 8.609061 9.785830 34 H 2.952025 3.072495 4.321414 4.695975 6.030488 35 H 4.931567 5.375928 6.850072 6.427580 7.134221 36 H 1.084756 2.125643 4.475359 3.908031 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475074 6.207051 7.351564 43 H 3.058294 4.074052 6.035942 6.088351 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247449 13.643397 12.776009 11.401625 33 H 11.073982 12.194327 12.174844 11.023089 9.775337 34 H 6.935529 8.212468 8.681238 7.985658 6.665639 35 H 8.198776 9.057191 8.981803 8.026166 7.048470 36 H 6.270960 7.330054 7.305116 6.205917 4.916727 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632125 9.740534 9.747868 8.641013 7.374917 43 H 8.488669 9.694651 9.918443 8.981486 7.667468 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071471 5.609847 6.085949 0.000000 35 H 10.100507 8.019548 6.977657 4.187812 0.000000 36 H 8.619193 6.900443 4.881782 3.961066 5.186517 37 H 6.628317 9.737199 9.759497 5.031799 7.667878 38 H 4.579089 11.772750 11.295631 6.810855 8.526248 39 H 2.673641 14.052281 13.176617 8.979794 9.941804 40 H 2.673776 13.254810 11.196068 8.609094 8.220319 41 H 4.593491 10.782652 8.885059 6.287061 6.419854 42 H 11.050436 5.198708 2.576512 4.789809 6.249698 43 H 11.273958 4.796802 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634310 2.242991 0.000000 39 H 8.333627 4.693493 2.450772 0.000000 40 H 6.514504 6.336643 4.950947 4.298020 0.000000 41 H 4.098001 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476495 8.882484 10.717480 8.887501 43 H 3.194804 6.906397 8.552424 10.579266 9.395661 41 42 43 41 H 0.000000 42 H 6.536385 0.000000 43 H 7.011010 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637673 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405259505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000040 -0.000026 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3325 3218. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2022 712. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001022 0.000000107 -0.000000524 2 9 0.000000543 0.000001879 -0.000000497 3 9 0.000001371 -0.000000069 0.000000670 4 8 -0.000000446 0.000000034 -0.000000201 5 1 -0.000000365 0.000000102 -0.000000212 6 7 0.000000903 -0.000000080 0.000000438 7 7 0.000000087 -0.000000108 0.000000048 8 7 0.000000380 -0.000000359 0.000000321 9 7 -0.000000244 -0.000000261 -0.000000048 10 7 -0.000000643 -0.000000624 -0.000000115 11 6 0.000000353 0.000000050 0.000000202 12 6 0.000000919 -0.000000443 0.000000629 13 6 0.000000245 -0.000000669 0.000000417 14 6 0.000000014 -0.000000235 0.000000073 15 6 0.000000468 0.000000273 0.000000121 16 6 0.000000368 0.000000912 -0.000000175 17 6 0.000000879 0.000001387 -0.000000167 18 6 0.000001288 0.000001237 0.000000121 19 6 0.000001496 0.000000798 0.000000382 20 6 0.000001065 0.000000280 0.000000443 21 6 0.000000114 -0.000000242 0.000000159 22 6 -0.000000306 -0.000000122 -0.000000097 23 6 -0.000001154 0.000000039 -0.000000583 24 6 -0.000000724 -0.000000132 -0.000000290 25 6 -0.000000719 -0.000000233 -0.000000252 26 6 -0.000001176 -0.000000148 -0.000000498 27 6 -0.000001129 -0.000000160 -0.000000442 28 6 -0.000000713 -0.000000423 -0.000000109 29 6 -0.000000266 -0.000000548 0.000000145 30 6 -0.000000263 -0.000000416 0.000000053 31 6 -0.000000647 -0.000000526 -0.000000172 32 1 0.000000218 0.000000349 -0.000000044 33 1 0.000001227 -0.000000633 0.000000848 34 1 -0.000000091 0.000000975 -0.000000431 35 1 0.000001522 0.000001585 0.000000099 36 1 0.000000370 -0.000000547 0.000000398 37 1 -0.000001583 0.000000149 -0.000000817 38 1 -0.000001547 -0.000000005 -0.000000753 39 1 -0.000001501 -0.000000167 -0.000000678 40 1 0.000000129 -0.000000670 0.000000319 41 1 0.000000089 -0.000000492 0.000000242 42 1 0.000000598 -0.000000843 0.000000626 43 1 -0.000000109 -0.000001001 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000026 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 1.18D-11 DEPred=-4.59D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.56395327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67451 0.32549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.587674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734490 5.275606 7.319872 2 9 0 -1.123721 7.877746 3.771994 3 9 0 3.834743 9.718645 3.963104 4 8 0 3.139298 5.677171 4.877659 5 1 0 3.376063 5.429665 3.957820 6 7 0 5.317157 7.407703 0.969204 7 7 0 4.494000 6.002650 2.518418 8 7 0 4.996585 7.113339 3.109793 9 7 0 2.017314 7.547415 8.471934 10 7 0 -0.449407 9.374786 15.437081 11 6 0 4.706579 6.229379 1.236520 12 6 0 5.477575 7.936983 2.169224 13 6 0 4.934309 7.259660 4.554726 14 6 0 3.530834 6.986906 5.059490 15 6 0 2.381043 8.044348 4.920960 16 6 0 1.044952 7.519978 4.567188 17 6 0 0.091341 8.347359 4.105551 18 6 0 0.283906 9.777823 4.193020 19 6 0 1.559333 10.217578 4.182336 20 6 0 2.589783 9.395653 4.384942 21 6 0 3.040302 7.614707 6.291618 22 6 0 2.291268 6.927539 7.363604 23 6 0 1.091234 5.481697 8.896200 24 6 0 1.333772 6.743504 9.357616 25 6 0 0.942749 7.293564 10.668694 26 6 0 0.245946 6.522747 11.606111 27 6 0 -0.114230 7.052571 12.832118 28 6 0 0.220510 8.374479 13.142539 29 6 0 0.916300 9.154807 12.215239 30 6 0 1.271345 8.614209 10.991346 31 6 0 -0.150246 8.927983 14.412020 32 1 0 4.411131 5.520671 0.476177 33 1 0 5.924879 8.892587 2.399229 34 1 0 0.837920 6.466502 4.696132 35 1 0 -0.579249 10.398130 4.428358 36 1 0 3.647504 8.419850 6.691300 37 1 0 0.582037 4.666728 9.388072 38 1 0 -0.021383 5.496653 11.382594 39 1 0 -0.653822 6.447334 13.551121 40 1 0 1.175563 10.179257 12.456101 41 1 0 1.810250 9.212279 10.267652 42 1 0 5.279393 8.256024 4.810981 43 1 0 5.595649 6.521783 5.015341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246707 0.000000 3 F 5.951433 5.292618 0.000000 4 O 2.845900 4.923247 4.201615 0.000000 5 H 3.744582 5.125982 4.313440 0.981540 0.000000 6 N 7.596862 7.039992 4.062196 4.797273 4.075819 7 N 5.585467 6.053613 4.041084 2.739922 1.910490 8 N 5.634118 6.203303 2.977522 2.938953 2.485960 9 N 2.562880 5.662566 5.324174 4.204221 5.168006 10 N 9.352100 11.780071 12.252524 11.749577 12.726808 11 C 6.837409 6.567963 4.513240 4.002399 3.132935 12 C 6.900926 6.793342 3.015166 4.232010 3.728548 13 C 4.671332 6.139579 2.757839 2.414668 2.476552 14 C 3.356296 4.910817 2.959193 1.379047 1.913800 15 C 3.720046 3.692053 2.415368 2.486031 2.958761 16 C 3.618002 2.337408 3.603053 2.806887 3.189799 17 C 4.739985 1.344683 3.989208 4.125057 4.395925 18 C 5.670217 2.401868 3.558765 5.043544 5.340714 19 C 5.856441 3.583570 2.339762 4.857474 5.125917 20 C 5.130315 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874093 3.237232 2.400651 3.214616 22 C 1.743788 5.046257 4.662188 2.909038 3.875535 23 C 1.714952 6.074912 7.057904 4.514581 5.441576 24 C 2.543167 6.206847 6.648840 4.946413 5.920720 25 C 3.989188 7.223298 7.694776 6.401066 7.377735 26 C 4.705632 8.067552 9.028222 7.372825 8.335995 27 C 6.079492 9.153460 10.067857 8.703481 9.673114 28 C 6.767466 9.479494 9.956479 9.170771 10.148325 29 C 6.299385 8.779576 8.771143 8.418774 9.386803 30 C 4.984024 7.641843 7.562207 7.035099 8.002603 31 C 8.196991 10.735958 11.210938 10.596835 11.574255 32 H 7.352593 6.859504 5.487610 4.584222 3.633384 33 H 7.406391 7.252389 2.738018 4.923512 4.573564 34 H 3.017628 2.587214 4.482713 2.439741 2.839420 35 H 6.320957 2.660752 4.490154 6.026352 6.368009 36 H 3.733764 5.619681 3.027372 3.327139 4.060394 37 H 2.444654 6.690335 8.095199 5.282462 6.154372 38 H 4.431440 8.050216 9.367164 7.234409 8.165439 39 H 6.775355 9.894352 11.080558 9.497887 10.455001 40 H 7.123134 9.273476 8.911475 9.030936 9.981062 41 H 4.918591 7.251395 6.640956 6.581442 7.521563 42 H 5.267235 6.497882 2.223774 3.351856 3.512670 43 H 4.666087 6.966669 3.798410 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630582 6.149555 0.000000 10 N 15.698476 14.237290 13.665102 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200647 14.602480 13 C 3.608941 2.433207 1.453658 4.892461 12.324115 14 C 4.483130 2.890241 2.442484 3.774875 11.368319 15 C 4.964116 3.795434 3.314839 3.603978 10.971341 16 C 5.586576 4.289018 4.231402 4.024087 11.127803 17 C 6.166747 5.234506 5.155168 4.838861 11.390856 18 C 6.429935 5.897551 5.521068 5.127234 11.275155 19 C 5.686901 5.398750 4.754087 5.073476 11.463622 20 C 4.801851 4.315371 3.553542 4.521859 11.462413 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169137 2.303219 7.766135 24 C 9.309885 7.570372 7.251777 1.377656 6.860268 25 C 10.640891 8.983587 8.579222 2.458635 5.385824 26 C 11.817111 10.045030 9.752169 3.743095 4.826383 27 C 13.052004 11.345066 10.983976 4.878479 3.505832 28 C 13.232556 11.694453 11.182905 5.072188 2.591202 29 C 12.202180 10.805756 10.184570 4.219985 3.506254 30 C 10.875090 9.433783 8.845841 2.835835 4.827424 31 C 14.591540 13.099021 12.550822 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195915 33 H 2.149227 3.226972 2.128932 7.345494 14.520662 34 H 5.902492 4.280715 4.497707 4.100734 11.201934 35 H 7.461635 6.978966 6.604422 5.587417 11.056948 36 H 6.046037 4.896157 4.044031 2.566966 9.704910 37 H 10.040500 8.017499 8.055490 3.346295 7.734352 38 H 11.857099 9.960840 9.809837 4.102908 5.626898 39 H 13.959925 12.182707 11.890836 5.843226 3.488353 40 H 12.521305 11.278900 10.552418 4.848579 3.489119 41 H 10.100298 8.806523 8.111302 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954377 12.123728 43 H 4.151341 2.778084 2.083250 5.079806 12.381236 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143921 2.696114 1.568245 0.000000 16 C 5.115321 5.056903 3.898079 2.589621 1.478262 17 C 5.832460 5.738404 4.983893 3.819809 2.449376 18 C 6.394715 5.870148 5.300776 4.368356 2.816526 19 C 5.872709 4.960479 4.503156 3.885030 2.437971 20 C 4.941526 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617058 2.687347 23 C 8.502966 8.397655 6.064550 4.789326 4.902379 24 C 8.808652 8.382629 6.024784 4.833240 4.740558 25 C 10.211014 9.655031 7.301664 6.185094 5.972337 26 C 11.292109 10.882318 8.499754 7.339222 7.180888 27 C 12.584742 12.072604 9.697724 8.585135 8.354426 28 C 12.902695 12.175458 9.859678 8.844166 8.507129 29 C 11.977337 11.100033 8.855474 7.920879 7.522307 30 C 10.613429 9.796981 7.528757 6.552886 6.197238 31 C 14.299126 13.510755 11.216160 10.236598 9.862478 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195350 5.483975 4.174866 2.766702 2.218418 35 H 7.450254 6.917084 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728460 5.882162 38 H 11.217545 11.003633 8.618982 7.404103 7.349498 39 H 13.432453 13.013864 10.621779 9.482103 9.286578 40 H 12.407602 11.373431 9.224095 8.393345 7.923974 41 H 9.942221 8.981101 6.797793 5.919260 5.502452 42 H 4.148756 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743266 4.084227 3.662960 2.647670 22 C 3.118370 4.179770 4.712349 4.634712 3.879837 23 C 4.785089 5.671165 6.420933 6.698373 6.157609 24 C 4.861535 5.630290 6.081313 6.237274 5.773989 25 C 6.106561 6.701509 6.967063 7.141630 6.827668 26 C 7.153972 7.720849 8.096350 8.395785 8.117417 27 C 8.358902 8.824494 9.067499 9.361454 9.173686 28 C 8.657165 9.037951 9.059099 9.245253 9.129718 29 C 7.821885 8.191432 8.071188 8.128377 8.010749 30 C 6.520614 6.991266 6.967516 7.001168 6.781852 31 C 10.016571 10.325638 10.263464 10.451419 10.405229 32 H 5.662575 6.310554 6.998017 6.627917 5.797519 33 H 5.513419 6.102374 5.985140 4.898271 3.913948 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477772 4.397459 4.404462 3.726551 2.718502 37 H 5.621054 6.457000 7.293884 7.672466 7.171129 38 H 7.188927 7.816302 8.373267 8.753829 8.425410 39 H 9.205837 9.663547 9.977251 10.338613 10.160335 40 H 8.326089 8.617602 8.320740 8.282749 8.231504 41 H 5.995402 6.455557 6.288936 6.172897 5.936967 42 H 4.304845 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870081 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702741 4.228292 32 H 6.331154 7.342326 9.050967 9.478682 10.911472 33 H 5.010434 6.458294 8.786860 8.609062 9.785833 34 H 2.952023 3.072488 4.321409 4.695959 6.030466 35 H 4.931565 5.375923 6.850069 6.427560 7.134186 36 H 1.084756 2.125644 4.475359 3.908034 4.940028 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207054 7.351572 43 H 3.058294 4.074053 6.035942 6.088358 7.362440 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925952 13.247448 13.643395 12.776006 11.401623 33 H 11.073982 12.194329 12.174849 11.023096 9.775343 34 H 6.935517 8.212450 8.681207 7.985618 6.665600 35 H 8.198761 9.057163 8.981744 8.026085 7.048396 36 H 6.270962 7.330057 7.305123 6.205927 4.916737 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632128 9.740539 9.747881 8.641031 7.374934 43 H 8.488673 9.694661 9.918465 8.981517 7.667496 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461632 4.166458 0.000000 34 H 10.071437 5.609853 6.085951 0.000000 35 H 10.100440 8.019553 6.977657 4.187812 0.000000 36 H 8.619201 6.900443 4.881781 3.961064 5.186515 37 H 6.628317 9.737199 9.759496 5.031795 7.667876 38 H 4.579088 11.772752 11.295629 6.810858 8.526259 39 H 2.673641 14.052281 13.176617 8.979782 9.941788 40 H 2.673776 13.254806 11.196078 8.609045 8.220215 41 H 4.593491 10.782649 8.885068 6.287014 6.419759 42 H 11.050450 5.198708 2.576512 4.789809 6.249697 43 H 11.273983 4.796802 3.545863 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634308 2.242991 0.000000 39 H 8.333629 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098016 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882480 10.717483 8.887524 43 H 3.194803 6.906396 8.552418 10.579271 9.395700 41 42 43 41 H 0.000000 42 H 6.536408 0.000000 43 H 7.011047 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202535 0.0637675 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4411359565 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000002 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3310 1212. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1871 38. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000957 0.000000127 -0.000000534 2 9 0.000000628 0.000001928 -0.000000482 3 9 0.000001309 -0.000000111 0.000000678 4 8 -0.000000420 -0.000000015 -0.000000196 5 1 -0.000000401 0.000000064 -0.000000248 6 7 0.000000851 -0.000000206 0.000000581 7 7 0.000000021 -0.000000131 0.000000074 8 7 0.000000474 -0.000000419 0.000000474 9 7 -0.000000209 -0.000000247 -0.000000022 10 7 -0.000000648 -0.000000551 0.000000013 11 6 0.000000437 0.000000156 0.000000023 12 6 0.000000874 -0.000000339 0.000000467 13 6 0.000000238 -0.000000629 0.000000385 14 6 0.000000102 -0.000000130 0.000000146 15 6 0.000000419 0.000000286 0.000000137 16 6 0.000000375 0.000000872 -0.000000197 17 6 0.000000765 0.000001356 -0.000000174 18 6 0.000001263 0.000001274 0.000000095 19 6 0.000001471 0.000000805 0.000000412 20 6 0.000001203 0.000000263 0.000000466 21 6 0.000000103 -0.000000225 0.000000138 22 6 -0.000000405 -0.000000152 -0.000000158 23 6 -0.000001218 0.000000038 -0.000000584 24 6 -0.000000733 -0.000000131 -0.000000275 25 6 -0.000000733 -0.000000236 -0.000000255 26 6 -0.000001190 -0.000000139 -0.000000504 27 6 -0.000001179 -0.000000317 -0.000000505 28 6 -0.000000652 -0.000000392 -0.000000177 29 6 -0.000000203 -0.000000513 0.000000041 30 6 -0.000000241 -0.000000408 0.000000048 31 6 -0.000000718 -0.000000552 -0.000000115 32 1 0.000000209 0.000000326 -0.000000011 33 1 0.000001255 -0.000000633 0.000000866 34 1 -0.000000091 0.000000988 -0.000000434 35 1 0.000001521 0.000001558 0.000000082 36 1 0.000000359 -0.000000563 0.000000388 37 1 -0.000001551 0.000000157 -0.000000809 38 1 -0.000001544 0.000000029 -0.000000752 39 1 -0.000001524 -0.000000149 -0.000000658 40 1 0.000000152 -0.000000671 0.000000353 41 1 0.000000110 -0.000000517 0.000000259 42 1 0.000000608 -0.000000837 0.000000628 43 1 -0.000000130 -0.000001014 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000027 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -3.59D-11 DEPred=-3.59D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.46941595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806425D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 -0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A26 2.03154 0.00000 0.00000 -0.00000 -0.00000 2.03154 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A31 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A35 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 A38 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 0.00000 0.00000 0.00000 0.00000 2.17186 A40 2.12748 -0.00000 0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 0.00000 0.00000 -0.00000 -0.00000 2.11329 A43 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 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-2.56365 D41 2.45020 -0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 -0.00000 -0.00000 -0.07544 D43 0.10061 0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67405 D45 -2.36192 0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 0.00000 0.00000 0.00000 0.00000 0.30402 D49 -0.25663 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 -0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32271 D52 -0.80443 0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02925 0.00000 0.00000 -0.00000 -0.00000 0.02924 D54 3.04149 -0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 0.00000 0.00000 -0.00000 -0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48998 D57 1.18967 -0.00000 0.00000 -0.00000 -0.00000 1.18967 D58 -2.08127 -0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21533 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-0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000025 0.000004 NO Predicted change in Energy=-5.668619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734447 5.275622 7.319858 2 9 0 -1.123717 7.877729 3.771939 3 9 0 3.834737 9.718649 3.963107 4 8 0 3.139296 5.677175 4.877665 5 1 0 3.376068 5.429667 3.957828 6 7 0 5.317178 7.407701 0.969221 7 7 0 4.494016 6.002650 2.518434 8 7 0 4.996592 7.113342 3.109808 9 7 0 2.017300 7.547421 8.471933 10 7 0 -0.449349 9.374768 15.437113 11 6 0 4.706603 6.229375 1.236536 12 6 0 5.477585 7.936985 2.169240 13 6 0 4.934304 7.259668 4.554741 14 6 0 3.530826 6.986912 5.059494 15 6 0 2.381032 8.044349 4.920949 16 6 0 1.044947 7.519973 4.567163 17 6 0 0.091339 8.347347 4.105510 18 6 0 0.283897 9.777813 4.192975 19 6 0 1.559322 10.217573 4.182307 20 6 0 2.589772 9.395654 4.384929 21 6 0 3.040280 7.614716 6.291615 22 6 0 2.291242 6.927548 7.363599 23 6 0 1.091199 5.481711 8.896190 24 6 0 1.333754 6.743512 9.357613 25 6 0 0.942745 7.293566 10.668698 26 6 0 0.245945 6.522748 11.606117 27 6 0 -0.114216 7.052567 12.832130 28 6 0 0.220536 8.374471 13.142556 29 6 0 0.916323 9.154799 12.215255 30 6 0 1.271353 8.614207 10.991356 31 6 0 -0.150203 8.927969 14.412046 32 1 0 4.411163 5.520663 0.476194 33 1 0 5.924884 8.892591 2.399245 34 1 0 0.837917 6.466496 4.696108 35 1 0 -0.579265 10.398117 4.428298 36 1 0 3.647475 8.419863 6.691299 37 1 0 0.581995 4.666744 9.388059 38 1 0 -0.021391 5.496657 11.382596 39 1 0 -0.653805 6.447329 13.551135 40 1 0 1.175596 10.179246 12.456121 41 1 0 1.810256 9.212278 10.267660 42 1 0 5.279384 8.256034 4.810995 43 1 0 5.595642 6.521794 5.015363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246693 0.000000 3 F 5.951427 5.292617 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125976 4.313441 0.981540 0.000000 6 N 7.596862 7.039977 4.062200 4.797273 4.075819 7 N 5.585469 6.053604 4.041087 2.739922 1.910490 8 N 5.634122 6.203297 2.977525 2.938953 2.485960 9 N 2.562880 5.662600 5.324173 4.204219 5.168005 10 N 9.352100 11.780160 12.252528 11.749575 12.726807 11 C 6.837409 6.567950 4.513245 4.002398 3.132936 12 C 6.900928 6.793331 3.015168 4.232010 3.728548 13 C 4.671338 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720039 3.692052 2.415368 2.486031 2.958760 16 C 3.617990 2.337407 3.603053 2.806887 3.189795 17 C 4.739972 1.344683 3.989207 4.125056 4.395920 18 C 5.670204 2.401868 3.558764 5.043544 5.340711 19 C 5.856431 3.583570 2.339762 4.857474 5.125915 20 C 5.130307 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237228 2.400650 3.214615 22 C 1.743788 5.046267 4.662184 2.909037 3.875535 23 C 1.714952 6.074924 7.057900 4.514582 5.441576 24 C 2.543167 6.206881 6.648839 4.946412 5.920719 25 C 3.989188 7.223351 7.694777 6.401064 7.377734 26 C 4.705632 8.067607 9.028223 7.372824 8.335995 27 C 6.079492 9.153527 10.067860 8.703480 9.673113 28 C 6.767466 9.479570 9.956483 9.170768 10.148324 29 C 6.299385 8.779650 8.771146 8.418771 9.386802 30 C 4.984024 7.641907 7.562209 7.035096 8.002601 31 C 8.196991 10.736042 11.210943 10.596833 11.574254 32 H 7.352591 6.859489 5.487615 4.584222 3.633384 33 H 7.406393 7.252380 2.738020 4.923512 4.573564 34 H 3.017617 2.587213 4.482713 2.439741 2.839416 35 H 6.320944 2.660751 4.490154 6.026352 6.368006 36 H 3.733767 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690343 8.095195 5.282463 6.154373 38 H 4.431440 8.050263 9.367164 7.234408 8.165439 39 H 6.775356 9.894419 11.080560 9.497885 10.455000 40 H 7.123134 9.273556 8.911479 9.030933 9.981060 41 H 4.918591 7.251456 6.640958 6.581439 7.521561 42 H 5.267241 6.497881 2.223773 3.351856 3.512671 43 H 4.666098 6.966667 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630580 6.149552 0.000000 10 N 15.698474 14.237286 13.665093 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602473 13 C 3.608941 2.433207 1.453658 4.892455 12.324098 14 C 4.483129 2.890241 2.442484 3.774874 11.368316 15 C 4.964114 3.795433 3.314839 3.603988 10.971362 16 C 5.586568 4.289014 4.231398 4.024110 11.127848 17 C 6.166736 5.234499 5.155162 4.838891 11.390924 18 C 6.429926 5.897546 5.521065 5.127262 11.275226 19 C 5.686896 5.398748 4.754086 5.073495 11.463670 20 C 4.801849 4.315371 3.553542 4.521868 11.462437 21 C 5.792667 4.353045 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983585 8.579217 2.458635 5.385824 26 C 11.817110 10.045028 9.752164 3.743095 4.826384 27 C 13.052003 11.345063 10.983970 4.878479 3.505833 28 C 13.232554 11.694449 11.182897 5.072188 2.591202 29 C 12.202178 10.805752 10.184562 4.219985 3.506254 30 C 10.875088 9.433779 8.845835 2.835835 4.827424 31 C 14.591538 13.099017 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195919 33 H 2.149227 3.226973 2.128933 7.345491 14.520652 34 H 5.902485 4.280710 4.497703 4.100757 11.201977 35 H 7.461624 6.978961 6.604418 5.587451 11.057040 36 H 6.046036 4.896157 4.044031 2.566960 9.704900 37 H 10.040500 8.017500 8.055492 3.346295 7.734353 38 H 11.857099 9.960839 9.809834 4.102908 5.626899 39 H 13.959925 12.182704 11.890831 5.843226 3.488354 40 H 12.521303 11.278896 10.552409 4.848579 3.489118 41 H 10.100295 8.806520 8.111295 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123709 43 H 4.151342 2.778083 2.083249 5.079795 12.381205 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719884 4.143920 2.696115 1.568245 0.000000 16 C 5.115314 5.056898 3.898078 2.589621 1.478262 17 C 5.832450 5.738396 4.983891 3.819809 2.449376 18 C 6.394707 5.870141 5.300776 4.368356 2.816526 19 C 5.872705 4.960474 4.503156 3.885030 2.437971 20 C 4.941525 3.921282 3.176177 2.672575 1.468644 21 C 5.499965 4.799822 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617058 2.687349 23 C 8.502966 8.397655 6.064551 4.789326 4.902380 24 C 8.808651 8.382627 6.024779 4.833239 4.740566 25 C 10.211014 9.655027 7.301655 6.185093 5.972350 26 C 11.292109 10.882314 8.499745 7.339221 7.180901 27 C 12.584742 12.072600 9.697712 8.585133 8.354441 28 C 12.902695 12.175452 9.859664 8.844164 8.507147 29 C 11.977336 11.100027 8.855460 7.920876 7.522325 30 C 10.613428 9.796976 7.528745 6.552884 6.197255 31 C 14.299126 13.510749 11.216144 10.236596 9.862497 32 H 1.080591 3.137240 4.464567 4.891985 5.499660 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195343 5.483969 4.174865 2.766702 2.218418 35 H 7.450245 6.917076 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728461 5.882162 38 H 11.217546 11.003630 8.618976 7.404102 7.349507 39 H 13.432453 13.013860 10.621768 9.482101 9.286593 40 H 12.407601 11.373424 9.224079 8.393342 7.923994 41 H 9.942220 8.981096 6.797780 5.919257 5.502469 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892998 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743268 4.084229 3.662961 2.647668 22 C 3.118377 4.179779 4.712356 4.634716 3.879837 23 C 4.785094 5.671173 6.420939 6.698375 6.157609 24 C 4.861555 5.630317 6.081338 6.237290 5.773996 25 C 6.106590 6.701551 6.967105 7.141656 6.827681 26 C 7.154001 7.720892 8.096391 8.395811 8.117430 27 C 8.358936 8.824546 9.067550 9.361487 9.173703 28 C 8.657205 9.038011 9.059160 9.245293 9.129739 29 C 7.821925 8.191492 8.071250 8.128419 8.010771 30 C 6.520649 6.991317 6.967569 7.001204 6.781870 31 C 10.016614 10.325703 10.263531 10.451464 10.405251 32 H 5.662568 6.310543 6.998008 6.627913 5.797519 33 H 5.513414 6.102367 5.985133 4.898267 3.913947 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718500 37 H 5.621057 6.457005 7.293887 7.672466 7.171128 38 H 7.188951 7.816337 8.373300 8.753849 8.425420 39 H 9.205872 9.663598 9.977302 10.338646 10.160351 40 H 8.326131 8.617666 8.320808 8.282796 8.231528 41 H 5.995437 6.455608 6.288990 6.172933 5.936985 42 H 4.304846 5.236589 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010434 6.458293 8.786860 8.609060 9.785828 34 H 2.952026 3.072497 4.321417 4.695980 6.030495 35 H 4.931569 5.375933 6.850077 6.427591 7.134237 36 H 1.084756 2.125643 4.475359 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475074 6.207049 7.351562 43 H 3.058295 4.074052 6.035942 6.088348 7.362423 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247451 13.643398 12.776009 11.401625 33 H 11.073978 12.194323 12.174841 11.023088 9.775337 34 H 6.935548 8.212485 8.681246 7.985656 6.665634 35 H 8.198813 9.057228 8.981822 8.026165 7.048464 36 H 6.270956 7.330050 7.305115 6.205918 4.916728 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632118 9.740527 9.747865 8.641015 7.374921 43 H 8.488657 9.694640 9.918440 8.981491 7.667474 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461623 4.166459 0.000000 34 H 10.071479 5.609845 6.085947 0.000000 35 H 10.100527 8.019542 6.977651 4.187812 0.000000 36 H 8.619191 6.900442 4.881781 3.961066 5.186520 37 H 6.628317 9.737199 9.759496 5.031800 7.667881 38 H 4.579089 11.772754 11.295625 6.810883 8.526300 39 H 2.673641 14.052284 13.176611 8.979817 9.941853 40 H 2.673776 13.254808 11.196069 8.609085 8.220303 41 H 4.593491 10.782650 8.885061 6.287047 6.419826 42 H 11.050433 5.198708 2.576512 4.789809 6.249700 43 H 11.273954 4.796802 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634304 2.242991 0.000000 39 H 8.333622 4.693493 2.450771 0.000000 40 H 6.514506 6.336643 4.950947 4.298020 0.000000 41 H 4.098006 4.790011 4.289971 4.949520 2.475315 42 H 2.495097 7.476495 8.882473 10.717471 8.887506 43 H 3.194805 6.906398 8.552405 10.579250 9.395671 41 42 43 41 H 0.000000 42 H 6.536394 0.000000 43 H 7.011025 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404092170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000025 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2091. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3310 1212. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2091. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3272 1785. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001004 -0.000000019 -0.000000468 2 9 0.000000708 0.000001935 -0.000000422 3 9 0.000001279 -0.000000139 0.000000688 4 8 -0.000000445 0.000000003 -0.000000263 5 1 -0.000000391 0.000000057 -0.000000191 6 7 0.000000907 0.000000009 0.000000285 7 7 0.000000180 0.000000086 0.000000087 8 7 0.000000360 -0.000000421 0.000000203 9 7 -0.000000386 -0.000000231 0.000000007 10 7 -0.000000700 -0.000000642 -0.000000199 11 6 0.000000245 -0.000000101 0.000000308 12 6 0.000000929 -0.000000501 0.000000881 13 6 0.000000289 -0.000000649 0.000000312 14 6 -0.000000009 -0.000000317 0.000000063 15 6 0.000000766 0.000000431 0.000000120 16 6 0.000000250 0.000000905 -0.000000216 17 6 0.000000562 0.000001373 -0.000000238 18 6 0.000001448 0.000001327 0.000000142 19 6 0.000001511 0.000000592 0.000000452 20 6 0.000001024 0.000000509 0.000000279 21 6 0.000000146 -0.000000211 0.000000125 22 6 -0.000000293 -0.000000109 -0.000000002 23 6 -0.000001072 0.000000086 -0.000000551 24 6 -0.000000731 -0.000000151 -0.000000364 25 6 -0.000000699 -0.000000243 -0.000000266 26 6 -0.000001145 -0.000000139 -0.000000549 27 6 -0.000001173 -0.000000207 -0.000000442 28 6 -0.000000722 -0.000000472 -0.000000206 29 6 -0.000000230 -0.000000487 0.000000102 30 6 -0.000000250 -0.000000477 0.000000046 31 6 -0.000000631 -0.000000436 0.000000031 32 1 0.000000193 0.000000356 -0.000000083 33 1 0.000001242 -0.000000628 0.000000839 34 1 -0.000000099 0.000000855 -0.000000416 35 1 0.000001510 0.000001574 0.000000141 36 1 0.000000381 -0.000000536 0.000000425 37 1 -0.000001567 0.000000159 -0.000000832 38 1 -0.000001552 -0.000000004 -0.000000743 39 1 -0.000001528 -0.000000157 -0.000000675 40 1 0.000000119 -0.000000661 0.000000329 41 1 0.000000102 -0.000000494 0.000000259 42 1 0.000000600 -0.000000835 0.000000634 43 1 -0.000000126 -0.000000987 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000063 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.00D-11 DEPred=-5.67D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-9.19320886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806426D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45496 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77534 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12590 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 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2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14014 -0.00000 0.00000 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0.00000 0.00001 0.00001 2.45021 D42 -0.07544 -0.00000 0.00000 0.00001 0.00001 -0.07544 D43 0.10062 -0.00000 0.00000 -0.00001 -0.00001 0.10061 D44 2.67405 0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 -0.00001 -0.00001 -2.36193 D46 0.21152 0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 -0.00001 -0.00001 -2.85203 D48 0.30402 -0.00000 0.00000 -0.00001 -0.00001 0.30402 D49 -0.25662 -0.00000 0.00000 -0.00001 -0.00001 -0.25663 D50 2.89942 0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 -0.00000 0.00000 -0.00001 -0.00001 2.32270 D52 -0.80443 -0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 -0.00000 0.00000 0.00001 0.00001 0.02925 D54 3.04149 0.00000 0.00000 0.00001 0.00001 3.04150 D55 -2.52227 -0.00000 0.00000 0.00001 0.00001 -2.52227 D56 0.48998 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18967 0.00000 0.00000 0.00001 0.00001 1.18968 D58 -2.08127 0.00000 0.00000 0.00001 0.00001 -2.08126 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21533 D60 -2.56699 0.00000 0.00000 0.00001 0.00001 -2.56698 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31323 D62 -0.03842 0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25662 D72 2.69707 -0.00000 0.00000 -0.00001 -0.00001 2.69707 D73 2.76796 0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00006 0.00006 -0.09032 D76 3.02405 0.00000 0.00000 0.00006 0.00006 3.02411 D77 1.24877 0.00000 0.00000 0.00006 0.00006 1.24883 D78 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0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.953030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734554 5.275581 7.319891 2 9 0 -1.123727 7.877784 3.772081 3 9 0 3.834758 9.718637 3.963099 4 8 0 3.139298 5.677164 4.877648 5 1 0 3.376053 5.429662 3.957805 6 7 0 5.317124 7.407704 0.969179 7 7 0 4.493975 6.002649 2.518394 8 7 0 4.996574 7.113331 3.109769 9 7 0 2.017335 7.547406 8.471934 10 7 0 -0.449499 9.374815 15.437032 11 6 0 4.706540 6.229383 1.236495 12 6 0 5.477560 7.936976 2.169199 13 6 0 4.934317 7.259644 4.554704 14 6 0 3.530846 6.986895 5.059484 15 6 0 2.381063 8.044348 4.920977 16 6 0 1.044960 7.519992 4.567227 17 6 0 0.091346 8.347383 4.105616 18 6 0 0.283926 9.777845 4.193092 19 6 0 1.559357 10.217588 4.182384 20 6 0 2.589804 9.395655 4.384962 21 6 0 3.040337 7.614691 6.291623 22 6 0 2.291306 6.927523 7.363612 23 6 0 1.091287 5.481676 8.896214 24 6 0 1.333800 6.743492 9.357619 25 6 0 0.942755 7.293560 10.668687 26 6 0 0.245961 6.522739 11.606108 27 6 0 -0.114239 7.052571 12.832105 28 6 0 0.220467 8.374492 13.142510 29 6 0 0.916249 9.154823 12.215207 30 6 0 1.271318 8.614217 10.991325 31 6 0 -0.150314 8.928005 14.411980 32 1 0 4.411078 5.520682 0.476152 33 1 0 5.924873 8.892575 2.399205 34 1 0 0.837922 6.466516 4.696168 35 1 0 -0.579218 10.398159 4.428455 36 1 0 3.647551 8.419826 6.691303 37 1 0 0.582098 4.666704 9.388090 38 1 0 -0.021341 5.496636 11.382603 39 1 0 -0.653824 6.447331 13.551110 40 1 0 1.175486 10.179282 12.456057 41 1 0 1.810216 9.212290 10.267627 42 1 0 5.279409 8.256005 4.810960 43 1 0 5.595658 6.521761 5.015306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246731 0.000000 3 F 5.951442 5.292617 0.000000 4 O 2.845897 4.923250 4.201615 0.000000 5 H 3.744580 5.125993 4.313438 0.981540 0.000000 6 N 7.596862 7.040014 4.062189 4.797273 4.075819 7 N 5.585464 6.053630 4.041078 2.739921 1.910489 8 N 5.634113 6.203315 2.977518 2.938953 2.485959 9 N 2.562880 5.662511 5.324177 4.204223 5.168008 10 N 9.352100 11.779931 12.252518 11.749581 12.726811 11 C 6.837408 6.567985 4.513233 4.002398 3.132935 12 C 6.900924 6.793359 3.015161 4.232010 3.728547 13 C 4.671322 6.139584 2.757840 2.414669 2.476552 14 C 3.356293 4.910819 2.959196 1.379046 1.913800 15 C 3.720058 3.692053 2.415369 2.486032 2.958764 16 C 3.618022 2.337408 3.603052 2.806889 3.189806 17 C 4.740007 1.344683 3.989207 4.125059 4.395934 18 C 5.670237 2.401868 3.558765 5.043546 5.340721 19 C 5.856457 3.583569 2.339762 4.857474 5.125920 20 C 5.130328 4.058308 1.353586 3.791023 4.065679 21 C 2.869467 4.874088 3.237240 2.400652 3.214617 22 C 1.743788 5.046240 4.662194 2.909038 3.875536 23 C 1.714952 6.074895 7.057910 4.514580 5.441575 24 C 2.543167 6.206794 6.648844 4.946415 5.920720 25 C 3.989188 7.223216 7.694777 6.401068 7.377736 26 C 4.705631 8.067476 9.028224 7.372827 8.335996 27 C 6.079492 9.153364 10.067857 8.703484 9.673115 28 C 6.767466 9.479373 9.956476 9.170774 10.148327 29 C 6.299385 8.779448 8.771138 8.418778 9.386806 30 C 4.984025 7.641731 7.562204 7.035103 8.002605 31 C 8.196991 10.735826 11.210933 10.596840 11.574258 32 H 7.352593 6.859529 5.487602 4.584221 3.633383 33 H 7.406388 7.252403 2.738015 4.923512 4.573564 34 H 3.017648 2.587215 4.482712 2.439743 2.839428 35 H 6.320977 2.660753 4.490154 6.026353 6.368017 36 H 3.733759 5.619676 3.027385 3.327140 4.060395 37 H 2.444654 6.690323 8.095206 5.282461 6.154371 38 H 4.431440 8.050165 9.367168 7.234409 8.165439 39 H 6.775355 9.894262 11.080558 9.497888 10.455001 40 H 7.123134 9.273333 8.911468 9.030941 9.981065 41 H 4.918592 7.251279 6.640952 6.581447 7.521567 42 H 5.267225 6.497882 2.223777 3.351856 3.512670 43 H 4.666069 6.966674 3.798412 2.601153 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197527 6.630584 6.149560 0.000000 10 N 15.698479 14.237297 13.665117 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431582 12 C 1.321332 2.197953 1.339556 7.200651 14.602492 13 C 3.608941 2.433207 1.453658 4.892471 12.324142 14 C 4.483132 2.890241 2.442485 3.774877 11.368324 15 C 4.964119 3.795436 3.314840 3.603962 10.971309 16 C 5.586587 4.289026 4.231407 4.024052 11.127732 17 C 6.166765 5.234519 5.155177 4.838815 11.390747 18 C 6.429951 5.897562 5.521076 5.127188 11.275040 19 C 5.686910 5.398755 4.754090 5.073446 11.463545 20 C 4.801854 4.315371 3.553542 4.521845 11.462375 21 C 5.792670 4.353045 3.768610 2.409318 9.945626 22 C 7.090482 5.402155 5.044619 1.299111 8.870251 23 C 9.187229 7.247502 7.169136 2.303219 7.766134 24 C 9.309886 7.570373 7.251780 1.377656 6.860268 25 C 10.640893 8.983590 8.579229 2.458635 5.385824 26 C 11.817112 10.045031 9.752174 3.743095 4.826383 27 C 13.052005 11.345069 10.983984 4.878479 3.505832 28 C 13.232558 11.694458 11.182916 5.072188 2.591202 29 C 12.202183 10.805762 10.184583 4.219985 3.506254 30 C 10.875092 9.433788 8.845853 2.835835 4.827425 31 C 14.591543 13.099027 12.550836 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195909 33 H 2.149227 3.226972 2.128932 7.345500 14.520678 34 H 5.902503 4.280723 4.497712 4.100700 11.201866 35 H 7.461653 6.978977 6.604429 5.587361 11.056800 36 H 6.046038 4.896157 4.044030 2.566976 9.704926 37 H 10.040499 8.017496 8.055488 3.346295 7.734351 38 H 11.857099 9.960840 9.809840 4.102908 5.626898 39 H 13.959926 12.182709 11.890843 5.843226 3.488353 40 H 12.521309 11.278908 10.552434 4.848579 3.489120 41 H 10.100301 8.806530 8.111316 2.457489 5.644065 42 H 3.934504 3.309135 2.068756 4.954388 12.123758 43 H 4.151340 2.778084 2.083250 5.079824 12.381284 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611938 1.516220 0.000000 15 C 4.719889 4.143924 2.696112 1.568244 0.000000 16 C 5.115332 5.056912 3.898081 2.589621 1.478263 17 C 5.832477 5.738418 4.983896 3.819810 2.449377 18 C 6.394730 5.870160 5.300777 4.368356 2.816526 19 C 5.872717 4.960486 4.503156 3.885029 2.437970 20 C 4.941528 3.921286 3.176176 2.672576 1.468644 21 C 5.499967 4.799823 2.594245 1.467275 1.580480 22 C 6.622863 6.176822 3.871146 2.617058 2.687344 23 C 8.502965 8.397655 6.064549 4.789324 4.902378 24 C 8.808651 8.382632 6.024792 4.833241 4.740546 25 C 10.211014 9.655037 7.301678 6.185096 5.972318 26 C 11.292108 10.882322 8.499765 7.339223 7.180873 27 C 12.584741 12.072611 9.697739 8.585138 8.354405 28 C 12.902695 12.175467 9.859700 8.844170 8.507102 29 C 11.977337 11.100044 8.855499 7.920883 7.522275 30 C 10.613430 9.796991 7.528779 6.552891 6.197210 31 C 14.299126 13.510766 11.216185 10.236603 9.862447 32 H 1.080591 3.137240 4.464567 4.891986 5.499666 33 H 3.151004 1.079890 2.879904 4.054635 4.431412 34 H 5.195361 5.483983 4.174867 2.766701 2.218418 35 H 7.450271 6.917096 6.345493 5.378433 3.813957 36 H 5.972808 4.902194 2.750790 2.174798 2.208853 37 H 9.268305 9.315182 7.001911 5.728458 5.882163 38 H 11.217544 11.003635 8.618988 7.404103 7.349489 39 H 13.432451 13.013870 10.621793 9.482105 9.286560 40 H 12.407603 11.373443 9.224124 8.393351 7.923938 41 H 9.942222 8.981112 6.797818 5.919266 5.502420 42 H 4.148756 2.668322 1.085123 2.174828 2.908146 43 H 3.892998 3.180740 1.092702 2.117014 3.558200 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773037 2.378784 1.349152 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638947 3.743262 4.084222 3.662959 2.647672 22 C 3.118360 4.179756 4.712336 4.634705 3.879836 23 C 4.785081 5.671154 6.420923 6.698369 6.157611 24 C 4.861505 5.630248 6.081272 6.237249 5.773978 25 C 6.106516 6.701443 6.966998 7.141587 6.827648 26 C 7.153933 7.720791 8.096293 8.395749 8.117401 27 C 8.358853 8.824421 9.067425 9.361406 9.173663 28 C 8.657103 9.037857 9.059002 9.245188 9.129687 29 C 7.821818 8.191330 8.071079 8.128303 8.010712 30 C 6.520552 6.991174 6.967420 7.001103 6.781820 31 C 10.016504 10.325535 10.263356 10.451347 10.405193 32 H 5.662587 6.310573 6.998033 6.627926 5.797521 33 H 5.513425 6.102385 5.985150 4.898277 3.913950 34 H 1.081343 2.108030 3.394835 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477770 4.397456 4.404458 3.726551 2.718507 37 H 5.621051 6.456994 7.293879 7.672465 7.171132 38 H 7.188902 7.816265 8.373232 8.753808 8.425402 39 H 9.205793 9.663479 9.977184 10.338570 10.160315 40 H 8.326013 8.617486 8.320614 8.282662 8.231460 41 H 5.995336 6.455459 6.288831 6.172823 5.936929 42 H 4.304844 5.236588 5.258576 4.252259 2.951991 43 H 4.680395 5.870084 6.284316 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615465 2.219628 1.365242 0.000000 25 C 4.864325 3.588327 2.539024 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283215 5.975508 4.405932 3.776824 2.419853 28 C 7.447390 6.306961 5.211309 4.269083 2.794622 29 C 6.478626 5.512678 4.953620 3.762269 2.420067 30 C 5.120124 4.128633 3.772891 2.484453 1.398636 31 C 8.822995 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342326 9.050966 9.478680 10.911468 33 H 5.010435 6.458295 8.786860 8.609067 9.785841 34 H 2.952019 3.072476 4.321399 4.695927 6.030421 35 H 4.931558 5.375906 6.850055 6.427510 7.134104 36 H 1.084756 2.125645 4.475359 3.908040 4.940038 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306989 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932174 6.144264 5.894665 4.629258 3.402388 41 H 4.458041 3.726246 4.039196 2.673957 2.143563 42 H 2.759908 4.148452 6.475072 6.207063 7.351587 43 H 3.058292 4.074055 6.035941 6.088372 7.362465 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925949 13.247443 13.643390 12.776002 11.401619 33 H 11.073989 12.194338 12.174862 11.023111 9.775356 34 H 6.935478 8.212401 8.681147 7.985554 6.665542 35 H 8.198689 9.057068 8.981619 8.025946 7.048276 36 H 6.270970 7.330067 7.305137 6.205944 4.916752 37 H 2.911607 4.247173 5.289058 5.314833 4.316044 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632140 9.740557 9.747905 8.641059 7.374959 43 H 8.488694 9.694690 9.918505 8.981562 7.667535 31 32 33 34 35 31 C 0.000000 32 H 15.054019 0.000000 33 H 13.461647 4.166458 0.000000 34 H 10.071373 5.609865 6.085957 0.000000 35 H 10.100302 8.019572 6.977667 4.187813 0.000000 36 H 8.619216 6.900444 4.881782 3.961061 5.186507 37 H 6.628317 9.737197 9.759495 5.031789 7.667868 38 H 4.579089 11.772748 11.295632 6.810831 8.526214 39 H 2.673642 14.052276 13.176626 8.979737 9.941702 40 H 2.673776 13.254801 11.196096 8.608975 8.220054 41 H 4.593491 10.782646 8.885083 6.286954 6.419627 42 H 11.050478 5.198707 2.576511 4.789808 6.249692 43 H 11.274027 4.796803 3.545861 4.768748 7.314366 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634313 2.242991 0.000000 39 H 8.333637 4.693492 2.450771 0.000000 40 H 6.514535 6.336643 4.950947 4.298020 0.000000 41 H 4.098035 4.790011 4.289971 4.949520 2.475314 42 H 2.495093 7.476492 8.882486 10.717498 8.887558 43 H 3.194799 6.906393 8.552428 10.579296 9.395752 41 42 43 41 H 0.000000 42 H 6.536436 0.000000 43 H 7.011091 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202551 0.0637677 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4422395447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000052 -0.000024 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1957. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1921 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 0.000000160 -0.000000608 2 9 0.000000558 0.000001919 -0.000000518 3 9 0.000001420 -0.000000073 0.000000619 4 8 -0.000000428 -0.000000052 -0.000000127 5 1 -0.000000405 0.000000147 -0.000000276 6 7 0.000000870 -0.000000276 0.000000674 7 7 -0.000000050 -0.000000174 0.000000123 8 7 0.000000553 -0.000000515 0.000000568 9 7 -0.000000164 -0.000000268 0.000000089 10 7 -0.000000620 -0.000000471 0.000000192 11 6 0.000000496 0.000000245 -0.000000109 12 6 0.000000783 -0.000000218 0.000000376 13 6 0.000000229 -0.000000646 0.000000331 14 6 0.000000322 0.000000088 0.000000163 15 6 0.000000047 -0.000000037 0.000000107 16 6 0.000000466 0.000000828 -0.000000193 17 6 0.000000940 0.000001368 -0.000000127 18 6 0.000001178 0.000001249 0.000000076 19 6 0.000001411 0.000000934 0.000000393 20 6 0.000001257 0.000000194 0.000000618 21 6 0.000000076 -0.000000223 0.000000117 22 6 -0.000000513 -0.000000223 -0.000000191 23 6 -0.000001333 0.000000036 -0.000000589 24 6 -0.000000642 -0.000000061 -0.000000308 25 6 -0.000000760 -0.000000248 -0.000000241 26 6 -0.000001223 -0.000000108 -0.000000475 27 6 -0.000001185 -0.000000382 -0.000000546 28 6 -0.000000598 -0.000000324 -0.000000152 29 6 -0.000000199 -0.000000549 0.000000023 30 6 -0.000000238 -0.000000373 0.000000056 31 6 -0.000000763 -0.000000671 -0.000000309 32 1 0.000000221 0.000000298 0.000000013 33 1 0.000001275 -0.000000655 0.000000853 34 1 -0.000000074 0.000001093 -0.000000442 35 1 0.000001518 0.000001542 0.000000042 36 1 0.000000371 -0.000000541 0.000000378 37 1 -0.000001525 0.000000161 -0.000000805 38 1 -0.000001527 0.000000049 -0.000000748 39 1 -0.000001508 -0.000000139 -0.000000640 40 1 0.000000161 -0.000000674 0.000000371 41 1 0.000000101 -0.000000533 0.000000261 42 1 0.000000613 -0.000000850 0.000000646 43 1 -0.000000160 -0.000001024 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000076 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 4.59D-11 DEPred=-3.95D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.33609539D-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: 0.39607 0.60393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45496 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77534 0.00000 -0.00000 0.00000 -0.00000 2.77534 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 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0.00015 D91 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D92 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 -0.00000 0.00000 -3.14141 D94 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D96 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.881836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734492 5.275603 7.319872 2 9 0 -1.123720 7.877765 3.772007 3 9 0 3.834752 9.718642 3.963105 4 8 0 3.139294 5.677169 4.877656 5 1 0 3.376056 5.429665 3.957816 6 7 0 5.317152 7.407701 0.969201 7 7 0 4.493993 6.002648 2.518414 8 7 0 4.996583 7.113333 3.109789 9 7 0 2.017318 7.547412 8.471934 10 7 0 -0.449424 9.374791 15.437073 11 6 0 4.706570 6.229378 1.236516 12 6 0 5.477575 7.936977 2.169221 13 6 0 4.934311 7.259652 4.554723 14 6 0 3.530835 6.986902 5.059489 15 6 0 2.381049 8.044349 4.920963 16 6 0 1.044954 7.519986 4.567193 17 6 0 0.091345 8.347371 4.105562 18 6 0 0.283916 9.777835 4.193034 19 6 0 1.559346 10.217584 4.182347 20 6 0 2.589793 9.395655 4.384947 21 6 0 3.040308 7.614702 6.291619 22 6 0 2.291272 6.927535 7.363605 23 6 0 1.091236 5.481695 8.896199 24 6 0 1.333775 6.743502 9.357616 25 6 0 0.942750 7.293562 10.668693 26 6 0 0.245970 6.522737 11.606120 27 6 0 -0.114210 7.052562 12.832126 28 6 0 0.220501 8.374481 13.142534 29 6 0 0.916270 9.154816 12.215224 30 6 0 1.271319 8.614217 10.991333 31 6 0 -0.150259 8.927986 14.412013 32 1 0 4.411117 5.520673 0.476172 33 1 0 5.924883 8.892579 2.399228 34 1 0 0.837918 6.466510 4.696134 35 1 0 -0.579235 10.398145 4.428378 36 1 0 3.647513 8.419843 6.691302 37 1 0 0.582036 4.666727 9.388071 38 1 0 -0.021335 5.496635 11.382614 39 1 0 -0.653784 6.447318 13.551137 40 1 0 1.175511 10.179274 12.456076 41 1 0 1.810206 9.212293 10.267631 42 1 0 5.279399 8.256014 4.810980 43 1 0 5.595648 6.521771 5.015335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246710 0.000000 3 F 5.951435 5.292617 0.000000 4 O 2.845899 4.923248 4.201615 0.000000 5 H 3.744581 5.125984 4.313439 0.981540 0.000000 6 N 7.596862 7.039995 4.062194 4.797273 4.075819 7 N 5.585467 6.053616 4.041082 2.739921 1.910489 8 N 5.634118 6.203306 2.977521 2.938953 2.485960 9 N 2.562880 5.662558 5.324176 4.204221 5.168006 10 N 9.352100 11.780047 12.252524 11.749578 12.726809 11 C 6.837408 6.567966 4.513238 4.002398 3.132935 12 C 6.900926 6.793344 3.015164 4.232010 3.728547 13 C 4.671331 6.139580 2.757839 2.414668 2.476552 14 C 3.356296 4.910818 2.959194 1.379047 1.913800 15 C 3.720048 3.692053 2.415368 2.486031 2.958761 16 C 3.618005 2.337408 3.603052 2.806888 3.189800 17 C 4.739988 1.344683 3.989207 4.125058 4.395926 18 C 5.670218 2.401868 3.558765 5.043545 5.340715 19 C 5.856442 3.583570 2.339762 4.857474 5.125917 20 C 5.130317 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874092 3.237234 2.400651 3.214616 22 C 1.743788 5.046254 4.662190 2.909038 3.875535 23 C 1.714952 6.074910 7.057905 4.514581 5.441576 24 C 2.543168 6.206839 6.648842 4.946413 5.920720 25 C 3.989188 7.223286 7.694778 6.401066 7.377735 26 C 4.705632 8.067557 9.028226 7.372825 8.335995 27 C 6.079492 9.153459 10.067861 8.703481 9.673114 28 C 6.767466 9.479474 9.956480 9.170771 10.148326 29 C 6.299385 8.779540 8.771141 8.418775 9.386804 30 C 4.984025 7.641809 7.562205 7.035100 8.002603 31 C 8.196991 10.735936 11.210939 10.596836 11.574256 32 H 7.352592 6.859507 5.487608 4.584221 3.633384 33 H 7.406391 7.252391 2.738017 4.923512 4.573564 34 H 3.017632 2.587214 4.482713 2.439742 2.839420 35 H 6.320958 2.660752 4.490154 6.026352 6.368010 36 H 3.733764 5.619679 3.027375 3.327139 4.060394 37 H 2.444654 6.690332 8.095200 5.282462 6.154372 38 H 4.431440 8.050241 9.367170 7.234408 8.165439 39 H 6.775355 9.894361 11.080563 9.497886 10.455001 40 H 7.123134 9.273427 8.911470 9.030938 9.981063 41 H 4.918592 7.251346 6.640951 6.581444 7.521564 42 H 5.267234 6.497882 2.223776 3.351856 3.512670 43 H 4.666085 6.966670 3.798411 2.601151 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630582 6.149556 0.000000 10 N 15.698476 14.237291 13.665105 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200647 14.602483 13 C 3.608941 2.433207 1.453658 4.892463 12.324120 14 C 4.483130 2.890241 2.442484 3.774876 11.368321 15 C 4.964116 3.795434 3.314839 3.603976 10.971336 16 C 5.586576 4.289019 4.231402 4.024083 11.127792 17 C 6.166750 5.234508 5.155169 4.838854 11.390837 18 C 6.429938 5.897553 5.521070 5.127226 11.275133 19 C 5.686903 5.398751 4.754088 5.073471 11.463608 20 C 4.801851 4.315370 3.553542 4.521857 11.462406 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402155 5.044619 1.299112 8.870251 23 C 9.187229 7.247503 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251777 1.377656 6.860268 25 C 10.640891 8.983587 8.579223 2.458635 5.385824 26 C 11.817111 10.045029 9.752167 3.743095 4.826384 27 C 13.052004 11.345065 10.983976 4.878479 3.505833 28 C 13.232556 11.694453 11.182907 5.072188 2.591202 29 C 12.202180 10.805757 10.184574 4.219985 3.506254 30 C 10.875090 9.433784 8.845845 2.835835 4.827425 31 C 14.591541 13.099022 12.550825 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195914 33 H 2.149227 3.226972 2.128932 7.345495 14.520665 34 H 5.902492 4.280715 4.497707 4.100731 11.201924 35 H 7.461638 6.978968 6.604424 5.587406 11.056920 36 H 6.046037 4.896157 4.044031 2.566967 9.704912 37 H 10.040499 8.017498 8.055490 3.346295 7.734352 38 H 11.857099 9.960838 9.809834 4.102908 5.626899 39 H 13.959925 12.182705 11.890835 5.843226 3.488354 40 H 12.521306 11.278903 10.552424 4.848579 3.489119 41 H 10.100298 8.806526 8.111308 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954379 12.123734 43 H 4.151341 2.778084 2.083250 5.079809 12.381245 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143921 2.696113 1.568245 0.000000 16 C 5.115321 5.056904 3.898080 2.589622 1.478262 17 C 5.832463 5.738406 4.983894 3.819810 2.449376 18 C 6.394717 5.870150 5.300777 4.368356 2.816526 19 C 5.872711 4.960480 4.503156 3.885029 2.437970 20 C 4.941526 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467275 1.580480 22 C 6.622863 6.176821 3.871146 2.617058 2.687347 23 C 8.502966 8.397655 6.064550 4.789326 4.902379 24 C 8.808651 8.382629 6.024786 4.833240 4.740556 25 C 10.211014 9.655032 7.301666 6.185095 5.972335 26 C 11.292108 10.882317 8.499752 7.339222 7.180891 27 C 12.584742 12.072604 9.697723 8.585135 8.354427 28 C 12.902695 12.175459 9.859682 8.844167 8.507125 29 C 11.977337 11.100036 8.855482 7.920880 7.522297 30 C 10.613429 9.796984 7.528765 6.552888 6.197229 31 C 14.299126 13.510757 11.216165 10.236599 9.862473 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195350 5.483975 4.174866 2.766702 2.218418 35 H 7.450257 6.917086 6.345494 5.378434 3.813958 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268306 9.315182 7.001914 5.728460 5.882162 38 H 11.217545 11.003631 8.618976 7.404102 7.349506 39 H 13.432452 13.013863 10.621777 9.482102 9.286583 40 H 12.407602 11.373435 9.224106 8.393347 7.923961 41 H 9.942220 8.981106 6.797805 5.919262 5.502437 42 H 4.148756 2.668323 1.085123 2.174828 2.908149 43 H 3.892998 3.180741 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378784 1.349153 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638949 3.743265 4.084225 3.662959 2.647670 22 C 3.118369 4.179768 4.712345 4.634710 3.879837 23 C 4.785088 5.671163 6.420930 6.698371 6.157610 24 C 4.861532 5.630284 6.081306 6.237270 5.773988 25 C 6.106555 6.701499 6.967053 7.141623 6.827665 26 C 7.153977 7.720854 8.096354 8.395788 8.117420 27 C 8.358903 8.824494 9.067498 9.361454 9.173688 28 C 8.657156 9.037936 9.059082 9.245241 9.129713 29 C 7.821867 8.191403 8.071155 8.128353 8.010738 30 C 6.520595 6.991237 6.967484 7.001145 6.781840 31 C 10.016561 10.325620 10.263444 10.451406 10.405223 32 H 5.662575 6.310557 6.998020 6.627919 5.797519 33 H 5.513419 6.102376 5.985142 4.898272 3.913949 34 H 1.081343 2.108029 3.394835 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477772 4.397458 4.404460 3.726550 2.718503 37 H 5.621053 6.456998 7.293881 7.672464 7.171129 38 H 7.188942 7.816322 8.373286 8.753843 8.425420 39 H 9.205844 9.663555 9.977259 10.338620 10.160340 40 H 8.326063 8.617562 8.320694 8.282716 8.231487 41 H 5.995374 6.455515 6.288889 6.172861 5.936948 42 H 4.304846 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870081 6.284316 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588327 2.539024 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794622 29 C 6.478625 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050966 9.478681 10.911471 33 H 5.010435 6.458295 8.786860 8.609063 9.785835 34 H 2.952023 3.072488 4.321409 4.695956 6.030461 35 H 4.931563 5.375919 6.850065 6.427551 7.134172 36 H 1.084756 2.125644 4.475359 3.908034 4.940030 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148452 6.475073 6.207056 7.351574 43 H 3.058294 4.074054 6.035942 6.088360 7.362444 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925952 13.247447 13.643394 12.776004 11.401621 33 H 11.073982 12.194329 12.174852 11.023101 9.775348 34 H 6.935522 8.212451 8.681199 7.985602 6.665584 35 H 8.198765 9.057160 8.981721 8.026043 7.048357 36 H 6.270961 7.330057 7.305126 6.205932 4.916742 37 H 2.911607 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632126 9.740539 9.747885 8.641040 7.374943 43 H 8.488669 9.694660 9.918472 8.981531 7.667509 31 32 33 34 35 31 C 0.000000 32 H 15.054023 0.000000 33 H 13.461635 4.166459 0.000000 34 H 10.071428 5.609852 6.085952 0.000000 35 H 10.100414 8.019556 6.977660 4.187813 0.000000 36 H 8.619203 6.900443 4.881782 3.961064 5.186512 37 H 6.628317 9.737198 9.759496 5.031795 7.667872 38 H 4.579089 11.772752 11.295627 6.810873 8.526281 39 H 2.673642 14.052281 13.176617 8.979789 9.941797 40 H 2.673776 13.254803 11.196085 8.609023 8.220157 41 H 4.593491 10.782646 8.885075 6.286990 6.419700 42 H 11.050456 5.198708 2.576512 4.789809 6.249696 43 H 11.273991 4.796802 3.545863 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634305 2.242991 0.000000 39 H 8.333627 4.693493 2.450771 0.000000 40 H 6.514523 6.336643 4.950947 4.298020 0.000000 41 H 4.098024 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882474 10.717480 8.887537 43 H 3.194803 6.906396 8.552406 10.579265 9.395720 41 42 43 41 H 0.000000 42 H 6.536422 0.000000 43 H 7.011069 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202538 0.0637675 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4413410209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000040 0.000022 -0.000017 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1756 1314. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000874 0.000000173 -0.000000446 2 9 0.000000680 0.000001955 -0.000000423 3 9 0.000001148 -0.000000166 0.000000702 4 8 -0.000000411 -0.000000034 -0.000000238 5 1 -0.000000425 0.000000060 -0.000000210 6 7 0.000000789 -0.000000180 0.000000579 7 7 0.000000038 -0.000000145 0.000000069 8 7 0.000000498 -0.000000408 0.000000479 9 7 -0.000000273 -0.000000153 -0.000000215 10 7 -0.000000769 -0.000000496 0.000000082 11 6 0.000000426 0.000000206 0.000000029 12 6 0.000000916 -0.000000404 0.000000419 13 6 0.000000235 -0.000000629 0.000000415 14 6 0.000000011 -0.000000155 0.000000178 15 6 0.000000585 0.000000438 0.000000070 16 6 0.000000373 0.000000900 -0.000000225 17 6 0.000000589 0.000001289 -0.000000198 18 6 0.000001276 0.000001272 0.000000116 19 6 0.000001618 0.000000814 0.000000441 20 6 0.000001250 0.000000262 0.000000372 21 6 0.000000093 -0.000000233 0.000000179 22 6 -0.000000310 -0.000000175 -0.000000195 23 6 -0.000001140 -0.000000037 -0.000000601 24 6 -0.000000807 -0.000000228 -0.000000230 25 6 -0.000000706 -0.000000222 -0.000000244 26 6 -0.000001229 -0.000000169 -0.000000428 27 6 -0.000001158 -0.000000048 -0.000000418 28 6 -0.000000728 -0.000000358 -0.000000079 29 6 -0.000000329 -0.000000615 0.000000241 30 6 -0.000000214 -0.000000350 0.000000118 31 6 -0.000000502 -0.000000741 -0.000000545 32 1 0.000000185 0.000000346 -0.000000007 33 1 0.000001263 -0.000000638 0.000000879 34 1 -0.000000098 0.000000937 -0.000000427 35 1 0.000001499 0.000001567 0.000000131 36 1 0.000000349 -0.000000582 0.000000390 37 1 -0.000001550 0.000000149 -0.000000795 38 1 -0.000001546 0.000000000 -0.000000767 39 1 -0.000001527 -0.000000142 -0.000000715 40 1 0.000000140 -0.000000700 0.000000313 41 1 0.000000143 -0.000000509 0.000000239 42 1 0.000000612 -0.000000831 0.000000623 43 1 -0.000000120 -0.000001019 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000067 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -5.05D-11 DEPred=-3.88D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-9.24924897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38547 0.61453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 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-0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000022 0.000004 NO Predicted change in Energy=-7.487880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734501 5.275603 7.319875 2 9 0 -1.123723 7.877744 3.772004 3 9 0 3.834740 9.718644 3.963098 4 8 0 3.139301 5.677171 4.877659 5 1 0 3.376064 5.429666 3.957819 6 7 0 5.317155 7.407704 0.969202 7 7 0 4.493997 6.002653 2.518417 8 7 0 4.996584 7.113340 3.109791 9 7 0 2.017315 7.547416 8.471933 10 7 0 -0.449415 9.374789 15.437077 11 6 0 4.706574 6.229380 1.236518 12 6 0 5.477575 7.936983 2.169221 13 6 0 4.934311 7.259662 4.554724 14 6 0 3.530836 6.986906 5.059490 15 6 0 2.381044 8.044347 4.920961 16 6 0 1.044952 7.519977 4.567191 17 6 0 0.091340 8.347356 4.105558 18 6 0 0.283904 9.777821 4.193027 19 6 0 1.559331 10.217576 4.182340 20 6 0 2.589782 9.395653 4.384942 21 6 0 3.040305 7.614707 6.291618 22 6 0 2.291272 6.927538 7.363605 23 6 0 1.091243 5.481695 8.896202 24 6 0 1.333776 6.743504 9.357616 25 6 0 0.942750 7.293564 10.668693 26 6 0 0.245936 6.522750 11.606106 27 6 0 -0.114242 7.052575 12.832112 28 6 0 0.220505 8.374481 13.142536 29 6 0 0.916306 9.154805 12.215241 30 6 0 1.271354 8.614207 10.991349 31 6 0 -0.150252 8.927985 14.412017 32 1 0 4.411124 5.520673 0.476176 33 1 0 5.924882 8.892586 2.399226 34 1 0 0.837921 6.466500 4.696135 35 1 0 -0.579251 10.398127 4.428368 36 1 0 3.647506 8.419850 6.691300 37 1 0 0.582051 4.666724 9.388077 38 1 0 -0.021398 5.496659 11.382586 39 1 0 -0.653842 6.447341 13.551111 40 1 0 1.175575 10.179253 12.456106 41 1 0 1.810266 9.212274 10.267658 42 1 0 5.279394 8.256026 4.810978 43 1 0 5.595651 6.521785 5.015338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246711 0.000000 3 F 5.951435 5.292616 0.000000 4 O 2.845899 4.923248 4.201615 0.000000 5 H 3.744581 5.125982 4.313438 0.981540 0.000000 6 N 7.596862 7.039996 4.062193 4.797273 4.075819 7 N 5.585465 6.053612 4.041079 2.739920 1.910489 8 N 5.634117 6.203306 2.977520 2.938953 2.485960 9 N 2.562880 5.662559 5.324177 4.204221 5.168006 10 N 9.352100 11.780058 12.252527 11.749577 12.726808 11 C 6.837408 6.567964 4.513235 4.002398 3.132935 12 C 6.900927 6.793347 3.015165 4.232011 3.728548 13 C 4.671331 6.139580 2.757839 2.414668 2.476553 14 C 3.356296 4.910818 2.959193 1.379047 1.913800 15 C 3.720047 3.692053 2.415368 2.486031 2.958760 16 C 3.618005 2.337408 3.603052 2.806888 3.189798 17 C 4.739988 1.344683 3.989206 4.125058 4.395925 18 C 5.670219 2.401868 3.558764 5.043545 5.340714 19 C 5.856442 3.583570 2.339762 4.857474 5.125916 20 C 5.130317 4.058308 1.353586 3.791022 4.065676 21 C 2.869467 4.874092 3.237235 2.400651 3.214616 22 C 1.743788 5.046254 4.662190 2.909037 3.875535 23 C 1.714952 6.074911 7.057906 4.514581 5.441575 24 C 2.543168 6.206840 6.648843 4.946413 5.920719 25 C 3.989188 7.223289 7.694779 6.401066 7.377734 26 C 4.705632 8.067535 9.028223 7.372825 8.335995 27 C 6.079492 9.153443 10.067859 8.703482 9.673114 28 C 6.767466 9.479482 9.956483 9.170771 10.148325 29 C 6.299385 8.779570 8.771148 8.418773 9.386803 30 C 4.984024 7.641840 7.562212 7.035099 8.002603 31 C 8.196991 10.735946 11.210942 10.596836 11.574255 32 H 7.352591 6.859504 5.487604 4.584221 3.633383 33 H 7.406392 7.252396 2.738021 4.923513 4.573565 34 H 3.017632 2.587214 4.482712 2.439742 2.839419 35 H 6.320959 2.660752 4.490154 6.026353 6.368009 36 H 3.733763 5.619680 3.027376 3.327139 4.060394 37 H 2.444654 6.690335 8.095201 5.282461 6.154371 38 H 4.431440 8.050195 9.367164 7.234409 8.165439 39 H 6.775356 9.894330 11.080559 9.497887 10.455001 40 H 7.123134 9.273475 8.911481 9.030936 9.981062 41 H 4.918591 7.251399 6.640963 6.581442 7.521563 42 H 5.267234 6.497882 2.223776 3.351856 3.512671 43 H 4.666084 6.966670 3.798411 2.601151 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149556 0.000000 10 N 15.698476 14.237289 13.665103 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200648 14.602483 13 C 3.608941 2.433207 1.453658 4.892462 12.324117 14 C 4.483131 2.890240 2.442484 3.774875 11.368320 15 C 4.964117 3.795431 3.314839 3.603976 10.971339 16 C 5.586577 4.289016 4.231402 4.024084 11.127798 17 C 6.166751 5.234505 5.155170 4.838855 11.390846 18 C 6.429939 5.897550 5.521070 5.127227 11.275143 19 C 5.686904 5.398748 4.754088 5.073472 11.463615 20 C 4.801852 4.315368 3.553542 4.521858 11.462410 21 C 5.792669 4.353043 3.768610 2.409317 9.945625 22 C 7.090481 5.402153 5.044618 1.299112 8.870251 23 C 9.187229 7.247501 7.169136 2.303219 7.766135 24 C 9.309885 7.570370 7.251777 1.377656 6.860268 25 C 10.640892 8.983586 8.579223 2.458635 5.385824 26 C 11.817111 10.045029 9.752170 3.743095 4.826384 27 C 13.052004 11.345065 10.983978 4.878479 3.505833 28 C 13.232557 11.694452 11.182906 5.072188 2.591202 29 C 12.202181 10.805754 10.184570 4.219985 3.506254 30 C 10.875091 9.433781 8.845841 2.835835 4.827424 31 C 14.591541 13.099020 12.550824 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588954 16.195913 33 H 2.149227 3.226972 2.128932 7.345497 14.520666 34 H 5.902493 4.280712 4.497707 4.100732 11.201929 35 H 7.461639 6.978965 6.604424 5.587408 11.056932 36 H 6.046038 4.896156 4.044031 2.566967 9.704911 37 H 10.040500 8.017497 8.055490 3.346295 7.734352 38 H 11.857099 9.960839 9.809839 4.102908 5.626899 39 H 13.959926 12.182706 11.890838 5.843226 3.488354 40 H 12.521307 11.278899 10.552418 4.848579 3.489118 41 H 10.100299 8.806521 8.111302 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954379 12.123731 43 H 4.151341 2.778085 2.083250 5.079808 12.381240 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070788 3.611937 1.516220 0.000000 15 C 4.719884 4.143923 2.696113 1.568245 0.000000 16 C 5.115320 5.056906 3.898080 2.589622 1.478262 17 C 5.832461 5.738409 4.983894 3.819810 2.449376 18 C 6.394716 5.870153 5.300777 4.368356 2.816526 19 C 5.872709 4.960483 4.503156 3.885029 2.437970 20 C 4.941524 3.921286 3.176177 2.672575 1.468644 21 C 5.499965 4.799824 2.594247 1.467274 1.580480 22 C 6.622862 6.176822 3.871146 2.617058 2.687347 23 C 8.502965 8.397656 6.064550 4.789325 4.902379 24 C 8.808651 8.382630 6.024785 4.833240 4.740557 25 C 10.211013 9.655033 7.301666 6.185094 5.972336 26 C 11.292108 10.882320 8.499757 7.339222 7.180885 27 C 12.584741 12.072607 9.697727 8.585136 8.354423 28 C 12.902695 12.175460 9.859680 8.844167 8.507127 29 C 11.977336 11.100035 8.855475 7.920879 7.522307 30 C 10.613428 9.796983 7.528757 6.552887 6.197239 31 C 14.299126 13.510758 11.216162 10.236599 9.862476 32 H 1.080591 3.137240 4.464567 4.891984 5.499660 33 H 3.151004 1.079890 2.879904 4.054636 4.431415 34 H 5.195349 5.483977 4.174866 2.766702 2.218418 35 H 7.450255 6.917089 6.345494 5.378435 3.813958 36 H 5.972807 4.902194 2.750792 2.174797 2.208852 37 H 9.268306 9.315183 7.001913 5.728459 5.882163 38 H 11.217544 11.003635 8.618986 7.404103 7.349493 39 H 13.432452 13.013866 10.621783 9.482103 9.286574 40 H 12.407602 11.373433 9.224095 8.393346 7.923975 41 H 9.942220 8.981103 6.797791 5.919260 5.502455 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892999 3.180740 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638949 3.743265 4.084225 3.662959 2.647670 22 C 3.118369 4.179768 4.712346 4.634710 3.879837 23 C 4.785089 5.671164 6.420931 6.698372 6.157610 24 C 4.861533 5.630285 6.081307 6.237270 5.773988 25 C 6.106557 6.701502 6.967056 7.141624 6.827666 26 C 7.153964 7.720836 8.096336 8.395775 8.117413 27 C 8.358894 8.824481 9.067484 9.361444 9.173682 28 C 8.657160 9.037942 9.059089 9.245246 9.129716 29 C 7.821884 8.191429 8.071183 8.128374 8.010750 30 C 6.520614 6.991264 6.967513 7.001167 6.781853 31 C 10.016566 10.325628 10.263453 10.451412 10.405226 32 H 5.662573 6.310553 6.998016 6.627916 5.797517 33 H 5.513424 6.102381 5.985148 4.898278 3.913954 34 H 1.081342 2.108029 3.394835 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160246 3.324095 36 H 3.477772 4.397458 4.404460 3.726550 2.718503 37 H 5.621056 6.457001 7.293884 7.672466 7.171131 38 H 7.188916 7.816286 8.373250 8.753817 8.425404 39 H 9.205827 9.663531 9.977234 10.338601 10.160329 40 H 8.326090 8.617602 8.320739 8.282749 8.231506 41 H 5.995406 6.455562 6.288940 6.172901 5.936971 42 H 4.304846 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870081 6.284316 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794622 29 C 6.478625 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331152 7.342324 9.050965 9.478679 10.911470 33 H 5.010437 6.458296 8.786862 8.609065 9.785837 34 H 2.952023 3.072488 4.321409 4.695957 6.030462 35 H 4.931563 5.375919 6.850066 6.427553 7.134175 36 H 1.084756 2.125644 4.475359 3.908034 4.940029 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932173 6.144265 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148452 6.475073 6.207056 7.351574 43 H 3.058294 4.074054 6.035941 6.088359 7.362442 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925950 13.247445 13.643393 12.776005 11.401621 33 H 11.073986 12.194333 12.174853 11.023100 9.775347 34 H 6.935510 8.212443 8.681203 7.985617 6.665600 35 H 8.198744 9.057144 8.981730 8.026078 7.048392 36 H 6.270964 7.330059 7.305124 6.205928 4.916737 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632131 9.740543 9.747884 8.641032 7.374935 43 H 8.488679 9.694667 9.918468 8.981517 7.667495 31 32 33 34 35 31 C 0.000000 32 H 15.054022 0.000000 33 H 13.461636 4.166459 0.000000 34 H 10.071433 5.609850 6.085955 0.000000 35 H 10.100426 8.019552 6.977665 4.187812 0.000000 36 H 8.619202 6.900442 4.881784 3.961064 5.186513 37 H 6.628317 9.737197 9.759497 5.031797 7.667876 38 H 4.579088 11.772748 11.295633 6.810848 8.526238 39 H 2.673641 14.052278 13.176622 8.979773 9.941766 40 H 2.673776 13.254805 11.196082 8.609047 8.220212 41 H 4.593491 10.782648 8.885071 6.287018 6.419763 42 H 11.050453 5.198708 2.576512 4.789809 6.249696 43 H 11.273986 4.796803 3.545861 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634310 2.242991 0.000000 39 H 8.333631 4.693493 2.450771 0.000000 40 H 6.514516 6.336643 4.950947 4.298019 0.000000 41 H 4.098015 4.790010 4.289971 4.949520 2.475315 42 H 2.495096 7.476493 8.882484 10.717488 8.887525 43 H 3.194803 6.906394 8.552425 10.579278 9.395699 41 42 43 41 H 0.000000 42 H 6.536406 0.000000 43 H 7.011044 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202536 0.0637675 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4412514581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000026 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2841 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2092 368. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001053 0.000000112 -0.000000530 2 9 0.000000499 0.000001859 -0.000000530 3 9 0.000001422 -0.000000037 0.000000700 4 8 -0.000000446 0.000000007 -0.000000186 5 1 -0.000000369 0.000000098 -0.000000221 6 7 0.000000902 -0.000000068 0.000000476 7 7 0.000000080 -0.000000180 0.000000041 8 7 0.000000407 -0.000000336 0.000000277 9 7 -0.000000278 -0.000000265 -0.000000059 10 7 -0.000000635 -0.000000656 -0.000000140 11 6 0.000000371 0.000000091 0.000000236 12 6 0.000000912 -0.000000426 0.000000556 13 6 0.000000202 -0.000000711 0.000000443 14 6 0.000000024 -0.000000101 0.000000106 15 6 0.000000428 0.000000176 0.000000089 16 6 0.000000342 0.000000967 -0.000000166 17 6 0.000000991 0.000001354 -0.000000116 18 6 0.000001346 0.000001305 0.000000144 19 6 0.000001455 0.000000731 0.000000406 20 6 0.000000991 0.000000273 0.000000377 21 6 0.000000088 -0.000000235 0.000000129 22 6 -0.000000228 -0.000000134 -0.000000052 23 6 -0.000001143 0.000000045 -0.000000574 24 6 -0.000000705 -0.000000112 -0.000000278 25 6 -0.000000724 -0.000000232 -0.000000254 26 6 -0.000001168 -0.000000139 -0.000000543 27 6 -0.000001145 -0.000000232 -0.000000455 28 6 -0.000000704 -0.000000463 -0.000000140 29 6 -0.000000214 -0.000000497 0.000000096 30 6 -0.000000267 -0.000000456 0.000000033 31 6 -0.000000675 -0.000000433 -0.000000055 32 1 0.000000219 0.000000348 -0.000000031 33 1 0.000001232 -0.000000642 0.000000858 34 1 -0.000000090 0.000000972 -0.000000431 35 1 0.000001519 0.000001583 0.000000080 36 1 0.000000352 -0.000000549 0.000000393 37 1 -0.000001592 0.000000143 -0.000000814 38 1 -0.000001555 -0.000000005 -0.000000751 39 1 -0.000001508 -0.000000166 -0.000000669 40 1 0.000000131 -0.000000662 0.000000330 41 1 0.000000086 -0.000000489 0.000000250 42 1 0.000000608 -0.000000834 0.000000620 43 1 -0.000000107 -0.000001004 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000652 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 0.000000032 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 3.68D-11 DEPred=-7.49D-12 R=-4.92D+00 Trust test=-4.92D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.90153198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59565 0.40435 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 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000021 0.000004 NO Predicted change in Energy=-2.006420D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734517 5.275595 7.319880 2 9 0 -1.123722 7.877767 3.772030 3 9 0 3.834753 9.718641 3.963105 4 8 0 3.139297 5.677167 4.877654 5 1 0 3.376056 5.429664 3.957813 6 7 0 5.317140 7.407704 0.969193 7 7 0 4.493987 6.002649 2.518407 8 7 0 4.996580 7.113334 3.109783 9 7 0 2.017323 7.547411 8.471933 10 7 0 -0.449449 9.374799 15.437059 11 6 0 4.706558 6.229381 1.236509 12 6 0 5.477568 7.936979 2.169214 13 6 0 4.934313 7.259650 4.554717 14 6 0 3.530840 6.986900 5.059488 15 6 0 2.381053 8.044348 4.920968 16 6 0 1.044956 7.519986 4.567204 17 6 0 0.091346 8.347372 4.105579 18 6 0 0.283918 9.777836 4.193051 19 6 0 1.559348 10.217584 4.182358 20 6 0 2.589795 9.395654 4.384952 21 6 0 3.040318 7.614699 6.291621 22 6 0 2.291284 6.927531 7.363608 23 6 0 1.091257 5.481688 8.896206 24 6 0 1.333784 6.743499 9.357617 25 6 0 0.942752 7.293562 10.668691 26 6 0 0.245960 6.522740 11.606113 27 6 0 -0.114227 7.052568 12.832115 28 6 0 0.220490 8.374485 13.142526 29 6 0 0.916270 9.154816 12.215221 30 6 0 1.271326 8.614215 10.991334 31 6 0 -0.150278 8.927993 14.412002 32 1 0 4.411102 5.520678 0.476165 33 1 0 5.924877 8.892580 2.399220 34 1 0 0.837920 6.466510 4.696147 35 1 0 -0.579232 10.398146 4.428399 36 1 0 3.647525 8.419838 6.691302 37 1 0 0.582063 4.666717 9.388080 38 1 0 -0.021350 5.496640 11.382605 39 1 0 -0.653810 6.447328 13.551122 40 1 0 1.175515 10.179273 12.456075 41 1 0 1.810222 9.212288 10.267635 42 1 0 5.279403 8.256012 4.810973 43 1 0 5.595652 6.521769 5.015325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246720 0.000000 3 F 5.951436 5.292618 0.000000 4 O 2.845898 4.923248 4.201615 0.000000 5 H 3.744580 5.125985 4.313439 0.981540 0.000000 6 N 7.596861 7.039997 4.062193 4.797273 4.075819 7 N 5.585465 6.053618 4.041081 2.739921 1.910489 8 N 5.634116 6.203307 2.977520 2.938953 2.485960 9 N 2.562880 5.662543 5.324174 4.204221 5.168006 10 N 9.352100 11.780010 12.252519 11.749579 12.726809 11 C 6.837408 6.567968 4.513237 4.002398 3.132935 12 C 6.900925 6.793346 3.015163 4.232010 3.728548 13 C 4.671327 6.139581 2.757839 2.414668 2.476552 14 C 3.356295 4.910818 2.959194 1.379047 1.913800 15 C 3.720052 3.692053 2.415368 2.486031 2.958761 16 C 3.618012 2.337408 3.603053 2.806888 3.189801 17 C 4.739997 1.344683 3.989207 4.125058 4.395928 18 C 5.670227 2.401868 3.558765 5.043545 5.340716 19 C 5.856449 3.583570 2.339762 4.857475 5.125917 20 C 5.130321 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874091 3.237234 2.400651 3.214616 22 C 1.743788 5.046250 4.662189 2.909037 3.875535 23 C 1.714952 6.074908 7.057905 4.514581 5.441575 24 C 2.543168 6.206826 6.648840 4.946413 5.920720 25 C 3.989188 7.223264 7.694775 6.401066 7.377735 26 C 4.705632 8.067526 9.028222 7.372825 8.335995 27 C 6.079492 9.153424 10.067856 8.703482 9.673114 28 C 6.767466 9.479442 9.956476 9.170772 10.148326 29 C 6.299385 8.779515 8.771138 8.418775 9.386804 30 C 4.984025 7.641790 7.562203 7.035100 8.002604 31 C 8.196991 10.735901 11.210934 10.596837 11.574256 32 H 7.352592 6.859510 5.487606 4.584221 3.633383 33 H 7.406389 7.252393 2.738017 4.923512 4.573564 34 H 3.017639 2.587214 4.482713 2.439742 2.839423 35 H 6.320968 2.660752 4.490154 6.026353 6.368011 36 H 3.733762 5.619678 3.027375 3.327139 4.060394 37 H 2.444654 6.690333 8.095201 5.282461 6.154371 38 H 4.431440 8.050207 9.367166 7.234408 8.165439 39 H 6.775355 9.894322 11.080558 9.497887 10.455001 40 H 7.123134 9.273405 8.911468 9.030938 9.981063 41 H 4.918592 7.251335 6.640950 6.581444 7.521565 42 H 5.267230 6.497882 2.223775 3.351856 3.512670 43 H 4.666078 6.966671 3.798411 2.601151 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149557 0.000000 10 N 15.698476 14.237293 13.665109 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200648 14.602485 13 C 3.608941 2.433207 1.453658 4.892466 12.324127 14 C 4.483130 2.890241 2.442484 3.774876 11.368321 15 C 4.964115 3.795434 3.314839 3.603971 10.971327 16 C 5.586577 4.289020 4.231403 4.024072 11.127772 17 C 6.166751 5.234509 5.155170 4.838841 11.390808 18 C 6.429938 5.897554 5.521070 5.127214 11.275104 19 C 5.686902 5.398751 4.754088 5.073463 11.463587 20 C 4.801850 4.315370 3.553541 4.521852 11.462395 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247502 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251778 1.377656 6.860268 25 C 10.640891 8.983588 8.579225 2.458635 5.385824 26 C 11.817110 10.045030 9.752170 3.743095 4.826383 27 C 13.052003 11.345067 10.983979 4.878479 3.505832 28 C 13.232556 11.694455 11.182910 5.072188 2.591202 29 C 12.202180 10.805758 10.184576 4.219985 3.506254 30 C 10.875090 9.433785 8.845847 2.835835 4.827424 31 C 14.591540 13.099023 12.550828 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588954 16.195911 33 H 2.149227 3.226972 2.128932 7.345496 14.520669 34 H 5.902494 4.280717 4.497708 4.100720 11.201904 35 H 7.461638 6.978969 6.604424 5.587393 11.056884 36 H 6.046037 4.896157 4.044031 2.566970 9.704916 37 H 10.040499 8.017497 8.055489 3.346295 7.734352 38 H 11.857098 9.960839 9.809837 4.102908 5.626898 39 H 13.959925 12.182707 11.890838 5.843226 3.488353 40 H 12.521306 11.278904 10.552426 4.848579 3.489119 41 H 10.100298 8.806526 8.111309 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954383 12.123742 43 H 4.151341 2.778084 2.083250 5.079815 12.381258 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719885 4.143921 2.696113 1.568245 0.000000 16 C 5.115322 5.056905 3.898080 2.589621 1.478262 17 C 5.832464 5.738408 4.983894 3.819810 2.449376 18 C 6.394717 5.870150 5.300777 4.368356 2.816526 19 C 5.872710 4.960480 4.503156 3.885030 2.437971 20 C 4.941524 3.921283 3.176177 2.672575 1.468644 21 C 5.499965 4.799822 2.594246 1.467274 1.580480 22 C 6.622862 6.176821 3.871146 2.617057 2.687346 23 C 8.502965 8.397655 6.064549 4.789325 4.902379 24 C 8.808650 8.382630 6.024788 4.833240 4.740553 25 C 10.211013 9.655033 7.301670 6.185095 5.972329 26 C 11.292108 10.882319 8.499758 7.339222 7.180883 27 C 12.584741 12.072606 9.697730 8.585136 8.354419 28 C 12.902694 12.175461 9.859688 8.844168 8.507117 29 C 11.977336 11.100038 8.855487 7.920881 7.522291 30 C 10.613428 9.796985 7.528768 6.552888 6.197224 31 C 14.299125 13.510759 11.216171 10.236600 9.862464 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195352 5.483977 4.174866 2.766702 2.218417 35 H 7.450257 6.917086 6.345494 5.378435 3.813958 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268306 9.315182 7.001912 5.728459 5.882163 38 H 11.217544 11.003633 8.618982 7.404102 7.349497 39 H 13.432451 13.013865 10.621784 9.482103 9.286573 40 H 12.407601 11.373436 9.224110 8.393348 7.923955 41 H 9.942220 8.981106 6.797807 5.919263 5.502435 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892998 3.180741 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638948 3.743264 4.084225 3.662959 2.647670 22 C 3.118366 4.179765 4.712344 4.634709 3.879836 23 C 4.785087 5.671162 6.420930 6.698372 6.157610 24 C 4.861523 5.630273 6.081296 6.237264 5.773984 25 C 6.106542 6.701482 6.967036 7.141612 6.827659 26 C 7.153959 7.720830 8.096331 8.395773 8.117411 27 C 8.358884 8.824467 9.067471 9.361436 9.173677 28 C 8.657139 9.037911 9.059057 9.245224 9.129704 29 C 7.821853 8.191384 8.071136 8.128340 8.010731 30 C 6.520584 6.991222 6.967470 7.001136 6.781835 31 C 10.016542 10.325593 10.263416 10.451387 10.405212 32 H 5.662576 6.310558 6.998019 6.627918 5.797518 33 H 5.513420 6.102377 5.985142 4.898272 3.913948 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477771 4.397457 4.404460 3.726550 2.718503 37 H 5.621054 6.457000 7.293884 7.672467 7.171131 38 H 7.188924 7.816296 8.373262 8.753826 8.425410 39 H 9.205823 9.663525 9.977230 10.338600 10.160329 40 H 8.326051 8.617544 8.320677 8.282704 8.231480 41 H 5.995367 6.455506 6.288881 6.172857 5.936945 42 H 4.304845 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870082 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269083 2.794622 29 C 6.478625 5.512678 4.953620 3.762269 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702741 4.228292 32 H 6.331153 7.342324 9.050966 9.478679 10.911469 33 H 5.010434 6.458294 8.786860 8.609064 9.785836 34 H 2.952021 3.072484 4.321406 4.695946 6.030447 35 H 4.931563 5.375917 6.850065 6.427540 7.134152 36 H 1.084756 2.125645 4.475359 3.908036 4.940032 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148452 6.475073 6.207058 7.351579 43 H 3.058294 4.074055 6.035941 6.088364 7.362452 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925950 13.247445 13.643392 12.776003 11.401620 33 H 11.073985 12.194332 12.174855 11.023103 9.775349 34 H 6.935504 8.212432 8.681181 7.985588 6.665572 35 H 8.198738 9.057128 8.981691 8.026020 7.048339 36 H 6.270964 7.330061 7.305129 6.205935 4.916744 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632132 9.740546 9.747892 8.641045 7.374947 43 H 8.488681 9.694673 9.918484 8.981540 7.667516 31 32 33 34 35 31 C 0.000000 32 H 15.054020 0.000000 33 H 13.461638 4.166458 0.000000 34 H 10.071409 5.609855 6.085953 0.000000 35 H 10.100381 8.019556 6.977659 4.187812 0.000000 36 H 8.619207 6.900443 4.881781 3.961063 5.186512 37 H 6.628317 9.737197 9.759495 5.031794 7.667876 38 H 4.579088 11.772750 11.295629 6.810853 8.526252 39 H 2.673641 14.052278 13.176620 8.979767 9.941761 40 H 2.673776 13.254802 11.196087 8.609011 8.220135 41 H 4.593491 10.782646 8.885075 6.286983 6.419691 42 H 11.050463 5.198708 2.576512 4.789809 6.249696 43 H 11.274004 4.796803 3.545863 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634309 2.242991 0.000000 39 H 8.333631 4.693493 2.450771 0.000000 40 H 6.514526 6.336643 4.950947 4.298020 0.000000 41 H 4.098026 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882480 10.717488 8.887542 43 H 3.194803 6.906394 8.552418 10.579279 9.395728 41 42 43 41 H 0.000000 42 H 6.536424 0.000000 43 H 7.011072 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202542 0.0637676 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4417001831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3404 2664. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000989 0.000000200 -0.000000507 2 9 0.000000717 0.000001942 -0.000000467 3 9 0.000001310 -0.000000097 0.000000674 4 8 -0.000000425 -0.000000025 -0.000000206 5 1 -0.000000398 0.000000104 -0.000000213 6 7 0.000000866 -0.000000237 0.000000615 7 7 -0.000000004 -0.000000184 0.000000062 8 7 0.000000465 -0.000000382 0.000000526 9 7 -0.000000138 -0.000000196 -0.000000040 10 7 -0.000000586 -0.000000619 -0.000000105 11 6 0.000000480 0.000000220 -0.000000005 12 6 0.000000863 -0.000000354 0.000000368 13 6 0.000000222 -0.000000638 0.000000412 14 6 0.000000111 -0.000000139 0.000000155 15 6 0.000000448 0.000000216 0.000000196 16 6 0.000000336 0.000000893 -0.000000212 17 6 0.000000642 0.000001392 -0.000000236 18 6 0.000001219 0.000001209 0.000000084 19 6 0.000001374 0.000000895 0.000000377 20 6 0.000001332 0.000000241 0.000000524 21 6 0.000000093 -0.000000222 0.000000166 22 6 -0.000000382 -0.000000204 -0.000000245 23 6 -0.000001194 0.000000037 -0.000000605 24 6 -0.000000810 -0.000000224 -0.000000217 25 6 -0.000000740 -0.000000227 -0.000000240 26 6 -0.000001205 -0.000000131 -0.000000532 27 6 -0.000001209 -0.000000404 -0.000000547 28 6 -0.000000620 -0.000000455 -0.000000277 29 6 -0.000000119 -0.000000460 -0.000000005 30 6 -0.000000231 -0.000000426 0.000000042 31 6 -0.000000820 -0.000000398 0.000000187 32 1 0.000000217 0.000000317 -0.000000005 33 1 0.000001251 -0.000000629 0.000000881 34 1 -0.000000086 0.000000950 -0.000000431 35 1 0.000001553 0.000001547 0.000000069 36 1 0.000000358 -0.000000556 0.000000379 37 1 -0.000001555 0.000000170 -0.000000811 38 1 -0.000001578 0.000000047 -0.000000766 39 1 -0.000001550 -0.000000139 -0.000000652 40 1 0.000000177 -0.000000670 0.000000378 41 1 0.000000126 -0.000000515 0.000000267 42 1 0.000000609 -0.000000836 0.000000624 43 1 -0.000000131 -0.000001012 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000657 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 0.000000069 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 Trust test= 0.00D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.14902471D-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: 0.42478 0.57522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.503975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734443 5.275624 7.319857 2 9 0 -1.123717 7.877722 3.771932 3 9 0 3.834733 9.718651 3.963106 4 8 0 3.139298 5.677176 4.877667 5 1 0 3.376070 5.429667 3.957831 6 7 0 5.317180 7.407701 0.969223 7 7 0 4.494019 6.002650 2.518437 8 7 0 4.996593 7.113344 3.109810 9 7 0 2.017298 7.547422 8.471933 10 7 0 -0.449341 9.374765 15.437117 11 6 0 4.706606 6.229375 1.236539 12 6 0 5.477586 7.936987 2.169242 13 6 0 4.934304 7.259671 4.554743 14 6 0 3.530826 6.986914 5.059495 15 6 0 2.381030 8.044348 4.920947 16 6 0 1.044946 7.519969 4.567159 17 6 0 0.091337 8.347343 4.105505 18 6 0 0.283893 9.777808 4.192970 19 6 0 1.559317 10.217571 4.182304 20 6 0 2.589769 9.395653 4.384927 21 6 0 3.040277 7.614718 6.291614 22 6 0 2.291240 6.927550 7.363598 23 6 0 1.091195 5.481712 8.896189 24 6 0 1.333752 6.743513 9.357613 25 6 0 0.942745 7.293567 10.668699 26 6 0 0.245937 6.522751 11.606114 27 6 0 -0.114221 7.052569 12.832129 28 6 0 0.220540 8.374470 13.142559 29 6 0 0.916334 9.154796 12.215260 30 6 0 1.271362 8.614205 10.991360 31 6 0 -0.150196 8.927967 14.412049 32 1 0 4.411167 5.520663 0.476197 33 1 0 5.924884 8.892593 2.399247 34 1 0 0.837918 6.466492 4.696103 35 1 0 -0.579270 10.398111 4.428292 36 1 0 3.647469 8.419867 6.691298 37 1 0 0.581992 4.666745 9.388058 38 1 0 -0.021407 5.496663 11.382590 39 1 0 -0.653816 6.447333 13.551130 40 1 0 1.175614 10.179240 12.456130 41 1 0 1.810270 9.212273 10.267667 42 1 0 5.279382 8.256038 4.810997 43 1 0 5.595642 6.521798 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246691 0.000000 3 F 5.951427 5.292617 0.000000 4 O 2.845901 4.923246 4.201615 0.000000 5 H 3.744582 5.125975 4.313442 0.981540 0.000000 6 N 7.596862 7.039975 4.062200 4.797273 4.075819 7 N 5.585469 6.053602 4.041087 2.739922 1.910491 8 N 5.634122 6.203296 2.977525 2.938953 2.485961 9 N 2.562880 5.662605 5.324173 4.204219 5.168004 10 N 9.352100 11.780173 12.252530 11.749574 12.726806 11 C 6.837409 6.567947 4.513244 4.002399 3.132936 12 C 6.900928 6.793330 3.015169 4.232010 3.728548 13 C 4.671339 6.139577 2.757838 2.414668 2.476552 14 C 3.356299 4.910817 2.959191 1.379047 1.913800 15 C 3.720037 3.692052 2.415368 2.486031 2.958759 16 C 3.617988 2.337407 3.603053 2.806887 3.189794 17 C 4.739969 1.344683 3.989207 4.125056 4.395919 18 C 5.670201 2.401868 3.558764 5.043544 5.340710 19 C 5.856428 3.583570 2.339762 4.857475 5.125915 20 C 5.130306 4.058307 1.353586 3.791022 4.065676 21 C 2.869468 4.874096 3.237228 2.400650 3.214615 22 C 1.743788 5.046269 4.662184 2.909036 3.875534 23 C 1.714952 6.074925 7.057900 4.514582 5.441576 24 C 2.543167 6.206885 6.648839 4.946412 5.920719 25 C 3.989188 7.223358 7.694777 6.401064 7.377733 26 C 4.705632 8.067609 9.028222 7.372824 8.335994 27 C 6.079492 9.153531 10.067859 8.703479 9.673113 28 C 6.767466 9.479580 9.956484 9.170768 10.148323 29 C 6.299385 8.779666 8.771148 8.418770 9.386801 30 C 4.984024 7.641921 7.562211 7.035095 8.002600 31 C 8.196991 10.736054 11.210944 10.596832 11.574253 32 H 7.352590 6.859486 5.487615 4.584222 3.633384 33 H 7.406394 7.252380 2.738021 4.923512 4.573565 34 H 3.017616 2.587214 4.482713 2.439741 2.839414 35 H 6.320941 2.660751 4.490154 6.026352 6.368005 36 H 3.733768 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690343 8.095195 5.282463 6.154372 38 H 4.431440 8.050258 9.367163 7.234408 8.165439 39 H 6.775356 9.894420 11.080560 9.497885 10.455000 40 H 7.123134 9.273576 8.911482 9.030932 9.981059 41 H 4.918591 7.251475 6.640961 6.581438 7.521561 42 H 5.267242 6.497881 2.223773 3.351856 3.512671 43 H 4.666100 6.966667 3.798410 2.601149 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630580 6.149551 0.000000 10 N 15.698473 14.237285 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200644 14.602472 13 C 3.608941 2.433207 1.453658 4.892454 12.324096 14 C 4.483129 2.890241 2.442484 3.774873 11.368316 15 C 4.964113 3.795432 3.314839 3.603989 10.971365 16 C 5.586567 4.289012 4.231398 4.024113 11.127855 17 C 6.166735 5.234498 5.155162 4.838894 11.390934 18 C 6.429925 5.897546 5.521065 5.127265 11.275235 19 C 5.686896 5.398748 4.754086 5.073496 11.463676 20 C 4.801849 4.315370 3.553542 4.521869 11.462441 21 C 5.792667 4.353044 3.768611 2.409316 9.945623 22 C 7.090479 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570370 7.251774 1.377656 6.860268 25 C 10.640890 8.983584 8.579217 2.458635 5.385824 26 C 11.817110 10.045028 9.752164 3.743095 4.826384 27 C 13.052002 11.345063 10.983970 4.878479 3.505833 28 C 13.232554 11.694448 11.182896 5.072188 2.591202 29 C 12.202177 10.805750 10.184560 4.219985 3.506254 30 C 10.875087 9.433778 8.845833 2.835835 4.827424 31 C 14.591538 13.099016 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195919 33 H 2.149227 3.226973 2.128933 7.345491 14.520651 34 H 5.902483 4.280707 4.497702 4.100761 11.201985 35 H 7.461624 6.978960 6.604419 5.587453 11.057050 36 H 6.046036 4.896157 4.044031 2.566959 9.704898 37 H 10.040500 8.017500 8.055492 3.346295 7.734353 38 H 11.857099 9.960839 9.809835 4.102908 5.626899 39 H 13.959924 12.182704 11.890831 5.843226 3.488354 40 H 12.521303 11.278894 10.552407 4.848579 3.489118 41 H 10.100295 8.806518 8.111293 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954370 12.123707 43 H 4.151342 2.778083 2.083249 5.079793 12.381201 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070788 3.611936 1.516220 0.000000 15 C 4.719883 4.143919 2.696115 1.568245 0.000000 16 C 5.115312 5.056897 3.898079 2.589622 1.478262 17 C 5.832449 5.738395 4.983891 3.819809 2.449376 18 C 6.394706 5.870141 5.300776 4.368356 2.816526 19 C 5.872705 4.960475 4.503157 3.885030 2.437971 20 C 4.941524 3.921282 3.176177 2.672574 1.468644 21 C 5.499965 4.799822 2.594248 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617058 2.687349 23 C 8.502966 8.397655 6.064551 4.789327 4.902379 24 C 8.808651 8.382627 6.024779 4.833239 4.740567 25 C 10.211013 9.655027 7.301654 6.185092 5.972352 26 C 11.292109 10.882314 8.499745 7.339221 7.180901 27 C 12.584742 12.072600 9.697712 8.585133 8.354442 28 C 12.902695 12.175451 9.859662 8.844163 8.507150 29 C 11.977336 11.100026 8.855457 7.920875 7.522329 30 C 10.613428 9.796975 7.528742 6.552883 6.197259 31 C 14.299126 13.510748 11.216142 10.236595 9.862500 32 H 1.080591 3.137240 4.464567 4.891985 5.499659 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195340 5.483968 4.174865 2.766703 2.218418 35 H 7.450244 6.917077 6.345494 5.378436 3.813959 36 H 5.972807 4.902193 2.750794 2.174797 2.208852 37 H 9.268307 9.315183 7.001916 5.728461 5.882161 38 H 11.217545 11.003631 8.618977 7.404103 7.349506 39 H 13.432453 13.013860 10.621769 9.482101 9.286593 40 H 12.407601 11.373422 9.224074 8.393341 7.924000 41 H 9.942219 8.981094 6.797775 5.919256 5.502475 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892998 3.180742 1.092702 2.117013 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743268 4.084228 3.662960 2.647668 22 C 3.118378 4.179779 4.712356 4.634715 3.879837 23 C 4.785095 5.671173 6.420938 6.698374 6.157608 24 C 4.861558 5.630320 6.081340 6.237290 5.773997 25 C 6.106594 6.701556 6.967108 7.141658 6.827682 26 C 7.154002 7.720892 8.096391 8.395810 8.117429 27 C 8.358939 8.824549 9.067551 9.361487 9.173703 28 C 8.657211 9.038018 9.059167 9.245297 9.129742 29 C 7.821934 8.191504 8.071262 8.128426 8.010775 30 C 6.520658 6.991329 6.967580 7.001211 6.781874 31 C 10.016621 10.325712 10.263539 10.451469 10.405255 32 H 5.662565 6.310541 6.998006 6.627912 5.797518 33 H 5.513414 6.102367 5.985134 4.898268 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477774 4.397461 4.404463 3.726549 2.718499 37 H 5.621058 6.457005 7.293886 7.672465 7.171127 38 H 7.188948 7.816333 8.373294 8.753844 8.425417 39 H 9.205872 9.663599 9.977301 10.338644 10.160351 40 H 8.326143 8.617682 8.320825 8.282807 8.231535 41 H 5.995449 6.455624 6.289006 6.172945 5.936992 42 H 4.304846 5.236589 5.258580 4.252264 2.951996 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331152 7.342324 9.050966 9.478682 10.911473 33 H 5.010434 6.458293 8.786860 8.609060 9.785828 34 H 2.952027 3.072499 4.321419 4.695984 6.030500 35 H 4.931569 5.375932 6.850076 6.427593 7.134241 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759912 4.148452 6.475074 6.207049 7.351561 43 H 3.058296 4.074052 6.035942 6.088347 7.362421 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925954 13.247450 13.643397 12.776008 11.401624 33 H 11.073978 12.194323 12.174841 11.023087 9.775335 34 H 6.935550 8.212488 8.681252 7.985665 6.665643 35 H 8.198812 9.057229 8.981830 8.026179 7.048477 36 H 6.270956 7.330049 7.305113 6.205915 4.916726 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632118 9.740526 9.747863 8.641011 7.374917 43 H 8.488657 9.694639 9.918436 8.981485 7.667468 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071486 5.609841 6.085946 0.000000 35 H 10.100537 8.019540 6.977652 4.187812 0.000000 36 H 8.619190 6.900442 4.881781 3.961067 5.186518 37 H 6.628317 9.737198 9.759497 5.031802 7.667879 38 H 4.579089 11.772752 11.295626 6.810882 8.526293 39 H 2.673641 14.052283 13.176612 8.979819 9.941851 40 H 2.673776 13.254808 11.196067 8.609097 8.220323 41 H 4.593491 10.782650 8.885059 6.287058 6.419845 42 H 11.050431 5.198708 2.576512 4.789810 6.249700 43 H 11.273950 4.796802 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634304 2.242991 0.000000 39 H 8.333622 4.693494 2.450772 0.000000 40 H 6.514503 6.336643 4.950947 4.298020 0.000000 41 H 4.098003 4.790010 4.289971 4.949520 2.475315 42 H 2.495098 7.476496 8.882474 10.717471 8.887501 43 H 3.194806 6.906398 8.552407 10.579250 9.395663 41 42 43 41 H 0.000000 42 H 6.536389 0.000000 43 H 7.011017 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403451361 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000029 0.000010 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2954 2899. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001026 0.000000014 -0.000000493 2 9 0.000000582 0.000001881 -0.000000478 3 9 0.000001242 -0.000000122 0.000000720 4 8 -0.000000434 0.000000040 -0.000000253 5 1 -0.000000366 0.000000050 -0.000000194 6 7 0.000000904 -0.000000013 0.000000335 7 7 0.000000161 -0.000000007 0.000000031 8 7 0.000000327 -0.000000340 0.000000233 9 7 -0.000000327 -0.000000293 -0.000000065 10 7 -0.000000644 -0.000000692 -0.000000284 11 6 0.000000286 -0.000000065 0.000000316 12 6 0.000000960 -0.000000520 0.000000771 13 6 0.000000262 -0.000000651 0.000000402 14 6 -0.000000112 -0.000000364 0.000000058 15 6 0.000000719 0.000000546 0.000000096 16 6 0.000000298 0.000000930 -0.000000173 17 6 0.000000750 0.000001344 -0.000000185 18 6 0.000001408 0.000001282 0.000000110 19 6 0.000001598 0.000000645 0.000000406 20 6 0.000001005 0.000000384 0.000000336 21 6 0.000000154 -0.000000236 0.000000150 22 6 -0.000000276 -0.000000042 -0.000000013 23 6 -0.000001068 0.000000071 -0.000000562 24 6 -0.000000745 -0.000000116 -0.000000314 25 6 -0.000000704 -0.000000225 -0.000000255 26 6 -0.000001125 -0.000000137 -0.000000559 27 6 -0.000001150 -0.000000168 -0.000000419 28 6 -0.000000728 -0.000000491 -0.000000193 29 6 -0.000000237 -0.000000493 0.000000120 30 6 -0.000000274 -0.000000494 0.000000032 31 6 -0.000000663 -0.000000400 0.000000097 32 1 0.000000211 0.000000365 -0.000000072 33 1 0.000001219 -0.000000618 0.000000850 34 1 -0.000000100 0.000000891 -0.000000424 35 1 0.000001488 0.000001606 0.000000133 36 1 0.000000367 -0.000000557 0.000000416 37 1 -0.000001592 0.000000145 -0.000000826 38 1 -0.000001564 -0.000000012 -0.000000747 39 1 -0.000001519 -0.000000163 -0.000000675 40 1 0.000000121 -0.000000663 0.000000327 41 1 0.000000093 -0.000000486 0.000000255 42 1 0.000000593 -0.000000834 0.000000623 43 1 -0.000000094 -0.000000992 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000040 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 7.73D-12 DEPred=-4.50D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.52847488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68462 0.31538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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-0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000014 0.000004 NO Predicted change in Energy=-7.236276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734465 5.275616 7.319864 2 9 0 -1.123718 7.877736 3.771960 3 9 0 3.834739 9.718648 3.963107 4 8 0 3.139297 5.677174 4.877663 5 1 0 3.376066 5.429666 3.957826 6 7 0 5.317168 7.407702 0.969215 7 7 0 4.494011 6.002649 2.518429 8 7 0 4.996589 7.113340 3.109802 9 7 0 2.017305 7.547419 8.471933 10 7 0 -0.449372 9.374774 15.437101 11 6 0 4.706593 6.229375 1.236531 12 6 0 5.477579 7.936984 2.169233 13 6 0 4.934306 7.259665 4.554735 14 6 0 3.530829 6.986910 5.059493 15 6 0 2.381036 8.044349 4.920953 16 6 0 1.044949 7.519975 4.567172 17 6 0 0.091340 8.347352 4.105525 18 6 0 0.283901 9.777817 4.192992 19 6 0 1.559327 10.217575 4.182318 20 6 0 2.589777 9.395654 4.384934 21 6 0 3.040289 7.614713 6.291616 22 6 0 2.291253 6.927545 7.363601 23 6 0 1.091214 5.481705 8.896194 24 6 0 1.333761 6.743509 9.357614 25 6 0 0.942746 7.293566 10.668696 26 6 0 0.245944 6.522748 11.606114 27 6 0 -0.114222 7.052568 12.832125 28 6 0 0.220526 8.374474 13.142550 29 6 0 0.916315 9.154802 12.215249 30 6 0 1.271350 8.614208 10.991352 31 6 0 -0.150219 8.927974 14.412036 32 1 0 4.411150 5.520665 0.476188 33 1 0 5.924879 8.892590 2.399239 34 1 0 0.837918 6.466499 4.696117 35 1 0 -0.579258 10.398123 4.428320 36 1 0 3.647486 8.419859 6.691299 37 1 0 0.582013 4.666737 9.388065 38 1 0 -0.021389 5.496656 11.382595 39 1 0 -0.653813 6.447331 13.551129 40 1 0 1.175584 10.179250 12.456114 41 1 0 1.810254 9.212278 10.267657 42 1 0 5.279388 8.256030 4.810990 43 1 0 5.595644 6.521790 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744581 5.125978 4.313441 0.981540 0.000000 6 N 7.596861 7.039981 4.062199 4.797272 4.075819 7 N 5.585468 6.053609 4.041087 2.739922 1.910490 8 N 5.634120 6.203299 2.977524 2.938953 2.485960 9 N 2.562880 5.662587 5.324173 4.204219 5.168005 10 N 9.352100 11.780127 12.252527 11.749575 12.726807 11 C 6.837408 6.567954 4.513244 4.002398 3.132935 12 C 6.900927 6.793333 3.015167 4.232009 3.728547 13 C 4.671335 6.139578 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720042 3.692053 2.415368 2.486031 2.958761 16 C 3.617996 2.337407 3.603053 2.806887 3.189797 17 C 4.739979 1.344683 3.989208 4.125056 4.395923 18 C 5.670210 2.401868 3.558764 5.043544 5.340713 19 C 5.856435 3.583570 2.339762 4.857474 5.125916 20 C 5.130311 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874095 3.237229 2.400651 3.214616 22 C 1.743788 5.046264 4.662185 2.909037 3.875535 23 C 1.714952 6.074921 7.057901 4.514581 5.441575 24 C 2.543167 6.206868 6.648839 4.946412 5.920719 25 C 3.989188 7.223331 7.694776 6.401064 7.377734 26 C 4.705632 8.067586 9.028222 7.372824 8.335995 27 C 6.079492 9.153501 10.067858 8.703480 9.673113 28 C 6.767466 9.479541 9.956481 9.170769 10.148324 29 C 6.299385 8.779622 8.771145 8.418772 9.386802 30 C 4.984024 7.641883 7.562208 7.035097 8.002602 31 C 8.196991 10.736011 11.210941 10.596834 11.574254 32 H 7.352591 6.859495 5.487614 4.584221 3.633384 33 H 7.406391 7.252380 2.738017 4.923511 4.573564 34 H 3.017623 2.587214 4.482713 2.439741 2.839418 35 H 6.320951 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619682 3.027367 3.327139 4.060394 37 H 2.444654 6.690342 8.095196 5.282462 6.154372 38 H 4.431440 8.050245 9.367163 7.234408 8.165439 39 H 6.775356 9.894393 11.080559 9.497885 10.455000 40 H 7.123134 9.273526 8.911477 9.030934 9.981060 41 H 4.918591 7.251433 6.640957 6.581440 7.521562 42 H 5.267238 6.497881 2.223773 3.351856 3.512671 43 H 4.666093 6.966668 3.798410 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149553 0.000000 10 N 15.698474 14.237288 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602476 13 C 3.608941 2.433207 1.453658 4.892457 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795435 3.314839 3.603984 10.971354 16 C 5.586570 4.289016 4.231399 4.024101 11.127831 17 C 6.166739 5.234503 5.155164 4.838879 11.390899 18 C 6.429927 5.897549 5.521066 5.127251 11.275199 19 C 5.686897 5.398750 4.754086 5.073488 11.463652 20 C 4.801849 4.315372 3.553542 4.521864 11.462428 21 C 5.792667 4.353045 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251775 1.377656 6.860268 25 C 10.640890 8.983586 8.579219 2.458635 5.385824 26 C 11.817110 10.045029 9.752166 3.743095 4.826384 27 C 13.052002 11.345064 10.983972 4.878479 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805753 10.184565 4.219985 3.506254 30 C 10.875088 9.433781 8.845837 2.835835 4.827425 31 C 14.591539 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195917 33 H 2.149227 3.226973 2.128932 7.345491 14.520655 34 H 5.902486 4.280712 4.497704 4.100748 11.201961 35 H 7.461627 6.978964 6.604420 5.587437 11.057005 36 H 6.046036 4.896157 4.044031 2.566963 9.704904 37 H 10.040499 8.017499 8.055491 3.346295 7.734352 38 H 11.857098 9.960839 9.809835 4.102908 5.626899 39 H 13.959924 12.182705 11.890833 5.843226 3.488354 40 H 12.521304 11.278898 10.552413 4.848579 3.489119 41 H 10.100296 8.806521 8.111298 2.457489 5.644065 42 H 3.934505 3.309136 2.068756 4.954374 12.123717 43 H 4.151342 2.778083 2.083250 5.079799 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719885 4.143919 2.696114 1.568245 0.000000 16 C 5.115317 5.056899 3.898079 2.589621 1.478262 17 C 5.832454 5.738397 4.983892 3.819809 2.449376 18 C 6.394710 5.870142 5.300776 4.368356 2.816526 19 C 5.872707 4.960475 4.503156 3.885030 2.437971 20 C 4.941526 3.921282 3.176177 2.672575 1.468644 21 C 5.499965 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617057 2.687348 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808651 8.382627 6.024781 4.833239 4.740563 25 C 10.211013 9.655028 7.301659 6.185093 5.972345 26 C 11.292109 10.882315 8.499749 7.339221 7.180896 27 C 12.584742 12.072601 9.697717 8.585134 8.354435 28 C 12.902695 12.175454 9.859669 8.844165 8.507140 29 C 11.977336 11.100029 8.855465 7.920877 7.522318 30 C 10.613429 9.796978 7.528750 6.552885 6.197249 31 C 14.299126 13.510751 11.216151 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195345 5.483970 4.174865 2.766702 2.218418 35 H 7.450249 6.917077 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728460 5.882162 38 H 11.217545 11.003631 8.618978 7.404102 7.349503 39 H 13.432453 13.013861 10.621773 9.482102 9.286588 40 H 12.407602 11.373426 9.224085 8.393343 7.923987 41 H 9.942220 8.981098 6.797785 5.919258 5.502463 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892998 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743267 4.084228 3.662961 2.647669 22 C 3.118375 4.179776 4.712354 4.634715 3.879837 23 C 4.785093 5.671171 6.420938 6.698375 6.157609 24 C 4.861548 5.630307 6.081329 6.237284 5.773993 25 C 6.106579 6.701535 6.967089 7.141646 6.827676 26 C 7.153990 7.720875 8.096376 8.395801 8.117425 27 C 8.358923 8.824526 9.067530 9.361474 9.173696 28 C 8.657190 9.037988 9.059137 9.245278 9.129731 29 C 7.821910 8.191470 8.071227 8.128403 8.010763 30 C 6.520636 6.991298 6.967550 7.001190 6.781863 31 C 10.016598 10.325678 10.263506 10.451447 10.405243 32 H 5.662571 6.310548 6.998011 6.627915 5.797519 33 H 5.513414 6.102367 5.985133 4.898265 3.913945 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397460 4.404463 3.726551 2.718501 37 H 5.621057 6.457005 7.293887 7.672467 7.171129 38 H 7.188941 7.816324 8.373287 8.753841 8.425416 39 H 9.205858 9.663579 9.977283 10.338634 10.160345 40 H 8.326116 8.617642 8.320783 8.282779 8.231519 41 H 5.995424 6.455589 6.288970 6.172920 5.936979 42 H 4.304846 5.236589 5.258579 4.252263 2.951995 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050966 9.478681 10.911472 33 H 5.010433 6.458292 8.786859 8.609060 9.785830 34 H 2.952025 3.072494 4.321415 4.695972 6.030484 35 H 4.931568 5.375929 6.850075 6.427580 7.134218 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207051 7.351566 43 H 3.058295 4.074052 6.035941 6.088352 7.362430 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247449 13.643396 12.776008 11.401624 33 H 11.073979 12.194324 12.174844 11.023091 9.775339 34 H 6.935536 8.212471 8.681231 7.985641 6.665621 35 H 8.198793 9.057203 8.981793 8.026135 7.048439 36 H 6.270958 7.330053 7.305118 6.205921 4.916731 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632122 9.740532 9.747872 8.641021 7.374926 43 H 8.488663 9.694648 9.918449 8.981501 7.667482 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071463 5.609847 6.085947 0.000000 35 H 10.100495 8.019546 6.977650 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961065 5.186518 37 H 6.628317 9.737198 9.759495 5.031799 7.667881 38 H 4.579089 11.772752 11.295626 6.810873 8.526284 39 H 2.673641 14.052282 13.176613 8.979803 9.941828 40 H 2.673776 13.254807 11.196072 8.609070 8.220270 41 H 4.593491 10.782649 8.885063 6.287035 6.419802 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273965 4.796802 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634306 2.242991 0.000000 39 H 8.333625 4.693493 2.450771 0.000000 40 H 6.514510 6.336643 4.950947 4.298020 0.000000 41 H 4.098010 4.790011 4.289971 4.949520 2.475315 42 H 2.495097 7.476494 8.882476 10.717476 8.887514 43 H 3.194805 6.906396 8.552410 10.579258 9.395682 41 42 43 41 H 0.000000 42 H 6.536399 0.000000 43 H 7.011033 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406886322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000007 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1921 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2061 1772. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001035 0.000000125 -0.000000531 2 9 0.000000586 0.000001891 -0.000000507 3 9 0.000001371 -0.000000070 0.000000685 4 8 -0.000000427 0.000000043 -0.000000194 5 1 -0.000000366 0.000000071 -0.000000230 6 7 0.000000919 -0.000000129 0.000000484 7 7 0.000000051 -0.000000107 0.000000049 8 7 0.000000381 -0.000000360 0.000000360 9 7 -0.000000171 -0.000000273 -0.000000035 10 7 -0.000000623 -0.000000593 -0.000000025 11 6 0.000000384 0.000000058 0.000000156 12 6 0.000000916 -0.000000402 0.000000587 13 6 0.000000240 -0.000000647 0.000000418 14 6 0.000000014 -0.000000254 0.000000092 15 6 0.000000465 0.000000309 0.000000169 16 6 0.000000356 0.000000887 -0.000000164 17 6 0.000000848 0.000001391 -0.000000184 18 6 0.000001273 0.000001245 0.000000108 19 6 0.000001421 0.000000793 0.000000378 20 6 0.000001138 0.000000264 0.000000452 21 6 0.000000100 -0.000000251 0.000000157 22 6 -0.000000340 -0.000000104 -0.000000136 23 6 -0.000001180 0.000000034 -0.000000592 24 6 -0.000000747 -0.000000143 -0.000000288 25 6 -0.000000730 -0.000000230 -0.000000257 26 6 -0.000001218 -0.000000135 -0.000000487 27 6 -0.000001143 -0.000000107 -0.000000439 28 6 -0.000000697 -0.000000404 -0.000000089 29 6 -0.000000261 -0.000000593 0.000000201 30 6 -0.000000244 -0.000000400 0.000000080 31 6 -0.000000639 -0.000000603 -0.000000337 32 1 0.000000226 0.000000339 -0.000000036 33 1 0.000001228 -0.000000629 0.000000853 34 1 -0.000000084 0.000000987 -0.000000435 35 1 0.000001533 0.000001575 0.000000078 36 1 0.000000366 -0.000000550 0.000000393 37 1 -0.000001583 0.000000152 -0.000000816 38 1 -0.000001581 0.000000010 -0.000000771 39 1 -0.000001523 -0.000000153 -0.000000696 40 1 0.000000170 -0.000000695 0.000000334 41 1 0.000000119 -0.000000503 0.000000249 42 1 0.000000599 -0.000000837 0.000000623 43 1 -0.000000111 -0.000000999 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000055 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.23D-11 DEPred=-7.24D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-7.89868761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42998 0.57002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14143 D93 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.498770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734436 5.275627 7.319855 2 9 0 -1.123716 7.877723 3.771925 3 9 0 3.834734 9.718651 3.963108 4 8 0 3.139295 5.677176 4.877667 5 1 0 3.376070 5.429667 3.957831 6 7 0 5.317182 7.407700 0.969225 7 7 0 4.494022 6.002648 2.518439 8 7 0 4.996594 7.113343 3.109812 9 7 0 2.017297 7.547423 8.471933 10 7 0 -0.449334 9.374761 15.437122 11 6 0 4.706610 6.229372 1.236541 12 6 0 5.477586 7.936986 2.169244 13 6 0 4.934303 7.259671 4.554745 14 6 0 3.530824 6.986914 5.059495 15 6 0 2.381029 8.044349 4.920946 16 6 0 1.044945 7.519971 4.567156 17 6 0 0.091338 8.347344 4.105499 18 6 0 0.283893 9.777810 4.192964 19 6 0 1.559318 10.217572 4.182299 20 6 0 2.589769 9.395654 4.384925 21 6 0 3.040274 7.614719 6.291614 22 6 0 2.291236 6.927551 7.363598 23 6 0 1.091189 5.481714 8.896187 24 6 0 1.333749 6.743514 9.357613 25 6 0 0.942744 7.293567 10.668699 26 6 0 0.245942 6.522749 11.606117 27 6 0 -0.114214 7.052566 12.832133 28 6 0 0.220543 8.374468 13.142561 29 6 0 0.916332 9.154797 12.215260 30 6 0 1.271357 8.614206 10.991359 31 6 0 -0.150190 8.927964 14.412053 32 1 0 4.411174 5.520659 0.476199 33 1 0 5.924882 8.892594 2.399249 34 1 0 0.837916 6.466494 4.696101 35 1 0 -0.579269 10.398113 4.428283 36 1 0 3.647467 8.419868 6.691298 37 1 0 0.581984 4.666748 9.388055 38 1 0 -0.021398 5.496660 11.382595 39 1 0 -0.653804 6.447328 13.551137 40 1 0 1.175609 10.179242 12.456128 41 1 0 1.810261 9.212276 10.267664 42 1 0 5.279381 8.256037 4.810998 43 1 0 5.595640 6.521798 5.015369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246689 0.000000 3 F 5.951426 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125975 4.313443 0.981540 0.000000 6 N 7.596862 7.039973 4.062202 4.797272 4.075819 7 N 5.585470 6.053604 4.041090 2.739923 1.910491 8 N 5.634122 6.203295 2.977526 2.938953 2.485960 9 N 2.562880 5.662609 5.324173 4.204219 5.168005 10 N 9.352100 11.780184 12.252530 11.749574 12.726806 11 C 6.837409 6.567948 4.513247 4.002398 3.132936 12 C 6.900928 6.793327 3.015168 4.232009 3.728547 13 C 4.671340 6.139576 2.757838 2.414668 2.476552 14 C 3.356299 4.910817 2.959191 1.379047 1.913800 15 C 3.720036 3.692052 2.415368 2.486031 2.958760 16 C 3.617987 2.337407 3.603053 2.806887 3.189795 17 C 4.739968 1.344683 3.989208 4.125056 4.395920 18 C 5.670200 2.401868 3.558764 5.043544 5.340711 19 C 5.856428 3.583570 2.339762 4.857474 5.125915 20 C 5.130305 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874097 3.237227 2.400650 3.214615 22 C 1.743788 5.046270 4.662183 2.909037 3.875534 23 C 1.714952 6.074926 7.057899 4.514582 5.441576 24 C 2.543167 6.206889 6.648838 4.946412 5.920719 25 C 3.989188 7.223364 7.694777 6.401063 7.377733 26 C 4.705632 8.067620 9.028223 7.372823 8.335994 27 C 6.079492 9.153543 10.067860 8.703479 9.673113 28 C 6.767466 9.479590 9.956483 9.170767 10.148323 29 C 6.299385 8.779671 8.771147 8.418770 9.386801 30 C 4.984024 7.641925 7.562209 7.035096 8.002601 31 C 8.196991 10.736064 11.210943 10.596832 11.574253 32 H 7.352591 6.859488 5.487618 4.584222 3.633384 33 H 7.406393 7.252374 2.738018 4.923511 4.573564 34 H 3.017614 2.587213 4.482714 2.439740 2.839415 35 H 6.320940 2.660751 4.490154 6.026352 6.368006 36 H 3.733768 5.619684 3.027363 3.327139 4.060394 37 H 2.444654 6.690344 8.095194 5.282463 6.154372 38 H 4.431440 8.050271 9.367163 7.234408 8.165439 39 H 6.775356 9.894434 11.080560 9.497885 10.455000 40 H 7.123134 9.273579 8.911480 9.030932 9.981059 41 H 4.918591 7.251474 6.640959 6.581439 7.521561 42 H 5.267243 6.497881 2.223772 3.351856 3.512671 43 H 4.666101 6.966666 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630580 6.149551 0.000000 10 N 15.698473 14.237285 13.665090 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602471 13 C 3.608941 2.433207 1.453658 4.892453 12.324094 14 C 4.483129 2.890242 2.442484 3.774873 11.368316 15 C 4.964113 3.795435 3.314839 3.603991 10.971367 16 C 5.586566 4.289015 4.231398 4.024115 11.127860 17 C 6.166733 5.234500 5.155161 4.838898 11.390943 18 C 6.429923 5.897547 5.521064 5.127270 11.275245 19 C 5.686894 5.398750 4.754086 5.073500 11.463683 20 C 4.801849 4.315373 3.553542 4.521871 11.462444 21 C 5.792667 4.353046 3.768611 2.409316 9.945623 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309883 7.570371 7.251773 1.377656 6.860268 25 C 10.640890 8.983585 8.579216 2.458635 5.385824 26 C 11.817110 10.045028 9.752163 3.743095 4.826384 27 C 13.052002 11.345063 10.983969 4.878479 3.505833 28 C 13.232554 11.694449 11.182895 5.072188 2.591202 29 C 12.202177 10.805751 10.184560 4.219985 3.506254 30 C 10.875087 9.433779 8.845833 2.835835 4.827424 31 C 14.591538 13.099017 12.550812 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195920 33 H 2.149227 3.226973 2.128932 7.345489 14.520649 34 H 5.902482 4.280710 4.497702 4.100762 11.201989 35 H 7.461622 6.978962 6.604418 5.587459 11.057064 36 H 6.046036 4.896158 4.044031 2.566959 9.704897 37 H 10.040499 8.017500 8.055492 3.346295 7.734352 38 H 11.857098 9.960839 9.809834 4.102908 5.626899 39 H 13.959924 12.182704 11.890829 5.843226 3.488354 40 H 12.521303 11.278895 10.552407 4.848579 3.489118 41 H 10.100295 8.806519 8.111293 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123704 43 H 4.151342 2.778082 2.083249 5.079791 12.381197 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719884 4.143918 2.696115 1.568245 0.000000 16 C 5.115314 5.056895 3.898078 2.589621 1.478262 17 C 5.832450 5.738393 4.983891 3.819809 2.449376 18 C 6.394706 5.870138 5.300775 4.368356 2.816526 19 C 5.872706 4.960472 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672574 1.468644 21 C 5.499965 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176819 3.871145 2.617057 2.687350 23 C 8.502966 8.397655 6.064551 4.789326 4.902379 24 C 8.808651 8.382626 6.024778 4.833239 4.740567 25 C 10.211014 9.655026 7.301653 6.185092 5.972353 26 C 11.292109 10.882313 8.499743 7.339220 7.180903 27 C 12.584742 12.072598 9.697710 8.585133 8.354445 28 C 12.902695 12.175450 9.859660 8.844163 8.507152 29 C 11.977337 11.100025 8.855456 7.920875 7.522330 30 C 10.613429 9.796974 7.528741 6.552883 6.197259 31 C 14.299126 13.510747 11.216140 10.236595 9.862502 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195342 5.483967 4.174865 2.766702 2.218418 35 H 7.450245 6.917073 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001916 5.728461 5.882161 38 H 11.217546 11.003629 8.618974 7.404102 7.349509 39 H 13.432453 13.013858 10.621766 9.482101 9.286597 40 H 12.407602 11.373421 9.224074 8.393341 7.924000 41 H 9.942220 8.981094 6.797776 5.919256 5.502474 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662961 2.647668 22 C 3.118379 4.179781 4.712358 4.634717 3.879838 23 C 4.785095 5.671175 6.420940 6.698375 6.157609 24 C 4.861560 5.630324 6.081344 6.237293 5.773998 25 C 6.106597 6.701561 6.967115 7.141663 6.827684 26 C 7.154007 7.720901 8.096401 8.395817 8.117433 27 C 8.358944 8.824558 9.067562 9.361495 9.173707 28 C 8.657215 9.038026 9.059176 9.245304 9.129744 29 C 7.821936 8.191509 8.071268 8.128431 8.010777 30 C 6.520659 6.991332 6.967585 7.001214 6.781875 31 C 10.016625 10.325720 10.263549 10.451476 10.405258 32 H 5.662568 6.310543 6.998008 6.627914 5.797520 33 H 5.513411 6.102362 5.985129 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397462 4.404465 3.726551 2.718499 37 H 5.621057 6.457005 7.293887 7.672465 7.171127 38 H 7.188955 7.816343 8.373305 8.753852 8.425421 39 H 9.205879 9.663610 9.977313 10.338654 10.160355 40 H 8.326144 8.617685 8.320829 8.282810 8.231535 41 H 5.995447 6.455623 6.289007 6.172945 5.936992 42 H 4.304846 5.236589 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478683 10.911474 33 H 5.010432 6.458292 8.786859 8.609058 9.785826 34 H 2.952026 3.072499 4.321418 4.695985 6.030503 35 H 4.931570 5.375935 6.850079 6.427599 7.134250 36 H 1.084756 2.125643 4.475359 3.908029 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475074 6.207048 7.351560 43 H 3.058295 4.074052 6.035942 6.088346 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247451 13.643399 12.776010 11.401626 33 H 11.073976 12.194320 12.174838 11.023085 9.775334 34 H 6.935554 8.212493 8.681256 7.985666 6.665644 35 H 8.198824 9.057243 8.981842 8.026187 7.048483 36 H 6.270955 7.330048 7.305112 6.205915 4.916726 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632116 9.740524 9.747861 8.641010 7.374917 43 H 8.488653 9.694635 9.918432 8.981483 7.667467 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461620 4.166459 0.000000 34 H 10.071489 5.609844 6.085943 0.000000 35 H 10.100549 8.019542 6.977646 4.187812 0.000000 36 H 8.619189 6.900443 4.881780 3.961067 5.186520 37 H 6.628317 9.737199 9.759495 5.031801 7.667881 38 H 4.579089 11.772754 11.295624 6.810888 8.526307 39 H 2.673641 14.052285 13.176609 8.979824 9.941867 40 H 2.673776 13.254810 11.196065 8.609097 8.220328 41 H 4.593491 10.782651 8.885058 6.287057 6.419846 42 H 11.050429 5.198708 2.576512 4.789809 6.249700 43 H 11.273946 4.796801 3.545865 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634303 2.242991 0.000000 39 H 8.333620 4.693493 2.450771 0.000000 40 H 6.514503 6.336643 4.950947 4.298020 0.000000 41 H 4.098003 4.790011 4.289971 4.949520 2.475315 42 H 2.495097 7.476496 8.882472 10.717468 8.887501 43 H 3.194805 6.906399 8.552402 10.579245 9.395662 41 42 43 41 H 0.000000 42 H 6.536389 0.000000 43 H 7.011018 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402247945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000016 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2079 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1757 1315. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000946 0.000000040 -0.000000481 2 9 0.000000615 0.000001923 -0.000000435 3 9 0.000001377 -0.000000092 0.000000625 4 8 -0.000000440 0.000000038 -0.000000233 5 1 -0.000000379 0.000000063 -0.000000219 6 7 0.000000871 -0.000000063 0.000000410 7 7 0.000000081 -0.000000055 0.000000053 8 7 0.000000392 -0.000000372 0.000000342 9 7 -0.000000342 -0.000000245 -0.000000052 10 7 -0.000000679 -0.000000631 -0.000000211 11 6 0.000000304 0.000000021 0.000000194 12 6 0.000000973 -0.000000469 0.000000678 13 6 0.000000285 -0.000000633 0.000000406 14 6 -0.000000026 -0.000000311 0.000000052 15 6 0.000000594 0.000000324 0.000000134 16 6 0.000000360 0.000000874 -0.000000194 17 6 0.000000732 0.000001388 -0.000000214 18 6 0.000001279 0.000001251 0.000000165 19 6 0.000001417 0.000000854 0.000000376 20 6 0.000001114 0.000000275 0.000000429 21 6 0.000000120 -0.000000252 0.000000156 22 6 -0.000000327 -0.000000093 -0.000000095 23 6 -0.000001100 0.000000051 -0.000000562 24 6 -0.000000751 -0.000000127 -0.000000295 25 6 -0.000000709 -0.000000245 -0.000000242 26 6 -0.000001135 -0.000000143 -0.000000534 27 6 -0.000001176 -0.000000273 -0.000000486 28 6 -0.000000712 -0.000000446 -0.000000206 29 6 -0.000000219 -0.000000474 0.000000049 30 6 -0.000000248 -0.000000461 0.000000037 31 6 -0.000000686 -0.000000434 0.000000110 32 1 0.000000197 0.000000358 -0.000000055 33 1 0.000001238 -0.000000631 0.000000848 34 1 -0.000000091 0.000000969 -0.000000427 35 1 0.000001550 0.000001561 0.000000122 36 1 0.000000384 -0.000000544 0.000000410 37 1 -0.000001561 0.000000151 -0.000000817 38 1 -0.000001543 0.000000009 -0.000000740 39 1 -0.000001530 -0.000000156 -0.000000665 40 1 0.000000122 -0.000000657 0.000000335 41 1 0.000000105 -0.000000499 0.000000261 42 1 0.000000596 -0.000000846 0.000000624 43 1 -0.000000107 -0.000001000 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000058 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 5.00D-12 DEPred=-1.50D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-9.48975443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54862 0.45138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 -0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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-0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.821501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734480 5.275611 7.319869 2 9 0 -1.123722 7.877727 3.771973 3 9 0 3.834733 9.718648 3.963101 4 8 0 3.139301 5.677173 4.877663 5 1 0 3.376070 5.429666 3.957825 6 7 0 5.317166 7.407704 0.969211 7 7 0 4.494009 6.002653 2.518425 8 7 0 4.996588 7.113344 3.109799 9 7 0 2.017308 7.547419 8.471933 10 7 0 -0.449381 9.374778 15.437095 11 6 0 4.706590 6.229378 1.236527 12 6 0 5.477579 7.936987 2.169229 13 6 0 4.934307 7.259669 4.554732 14 6 0 3.530831 6.986910 5.059492 15 6 0 2.381037 8.044347 4.920955 16 6 0 1.044949 7.519971 4.567179 17 6 0 0.091337 8.347346 4.105535 18 6 0 0.283895 9.777811 4.193000 19 6 0 1.559320 10.217572 4.182322 20 6 0 2.589773 9.395652 4.384934 21 6 0 3.040293 7.614712 6.291616 22 6 0 2.291260 6.927543 7.363603 23 6 0 1.091226 5.481702 8.896198 24 6 0 1.333766 6.743508 9.357615 25 6 0 0.942748 7.293566 10.668695 26 6 0 0.245925 6.522756 11.606104 27 6 0 -0.114244 7.052577 12.832114 28 6 0 0.220521 8.374476 13.142546 29 6 0 0.916331 9.154797 12.215255 30 6 0 1.271369 8.614202 10.991359 31 6 0 -0.150226 8.927977 14.412031 32 1 0 4.411147 5.520668 0.476185 33 1 0 5.924879 8.892593 2.399234 34 1 0 0.837921 6.466494 4.696124 35 1 0 -0.579264 10.398115 4.428332 36 1 0 3.647490 8.419859 6.691298 37 1 0 0.582030 4.666732 9.388071 38 1 0 -0.021425 5.496670 11.382577 39 1 0 -0.653851 6.447345 13.551110 40 1 0 1.175614 10.179240 12.456125 41 1 0 1.810288 9.212267 10.267671 42 1 0 5.279386 8.256035 4.810985 43 1 0 5.595648 6.521795 5.015350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951431 5.292617 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744582 5.125979 4.313441 0.981540 0.000000 6 N 7.596863 7.039988 4.062198 4.797273 4.075820 7 N 5.585468 6.053609 4.041084 2.739921 1.910490 8 N 5.634120 6.203301 2.977523 2.938953 2.485961 9 N 2.562880 5.662578 5.324174 4.204220 5.168006 10 N 9.352100 11.780109 12.252527 11.749576 12.726808 11 C 6.837409 6.567959 4.513241 4.002398 3.132936 12 C 6.900928 6.793340 3.015168 4.232010 3.728549 13 C 4.671334 6.139578 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959193 1.379047 1.913800 15 C 3.720043 3.692053 2.415368 2.486031 2.958761 16 C 3.617998 2.337407 3.603053 2.806887 3.189798 17 C 4.739981 1.344683 3.989207 4.125057 4.395923 18 C 5.670212 2.401868 3.558765 5.043545 5.340713 19 C 5.856437 3.583570 2.339762 4.857475 5.125916 20 C 5.130312 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874094 3.237231 2.400651 3.214616 22 C 1.743788 5.046261 4.662187 2.909037 3.875535 23 C 1.714952 6.074916 7.057903 4.514582 5.441576 24 C 2.543167 6.206859 6.648840 4.946413 5.920720 25 C 3.989188 7.223317 7.694777 6.401065 7.377734 26 C 4.705632 8.067557 9.028220 7.372825 8.335995 27 C 6.079492 9.153473 10.067857 8.703481 9.673114 28 C 6.767466 9.479524 9.956482 9.170770 10.148325 29 C 6.299385 8.779620 8.771148 8.418772 9.386803 30 C 4.984024 7.641883 7.562211 7.035097 8.002602 31 C 8.196991 10.735993 11.210941 10.596835 11.574255 32 H 7.352592 6.859498 5.487611 4.584222 3.633384 33 H 7.406393 7.252389 2.738021 4.923513 4.573565 34 H 3.017624 2.587214 4.482713 2.439741 2.839419 35 H 6.320953 2.660751 4.490154 6.026352 6.368008 36 H 3.733765 5.619682 3.027371 3.327139 4.060394 37 H 2.444654 6.690339 8.095198 5.282462 6.154372 38 H 4.431441 8.050204 9.367160 7.234410 8.165440 39 H 6.775356 9.894356 11.080556 9.497887 10.455001 40 H 7.123134 9.273532 8.911482 9.030934 9.981061 41 H 4.918591 7.251448 6.640963 6.581440 7.521562 42 H 5.267237 6.497881 2.223774 3.351856 3.512671 43 H 4.666091 6.966668 3.798410 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149554 0.000000 10 N 15.698475 14.237288 13.665098 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200646 14.602478 13 C 3.608941 2.433207 1.453658 4.892458 12.324107 14 C 4.483130 2.890241 2.442484 3.774874 11.368318 15 C 4.964117 3.795433 3.314840 3.603981 10.971350 16 C 5.586575 4.289016 4.231401 4.024095 11.127821 17 C 6.166745 5.234503 5.155166 4.838872 11.390885 18 C 6.429933 5.897549 5.521067 5.127244 11.275185 19 C 5.686901 5.398749 4.754087 5.073483 11.463643 20 C 4.801852 4.315370 3.553542 4.521862 11.462423 21 C 5.792668 4.353044 3.768610 2.409317 9.945624 22 C 7.090481 5.402154 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251776 1.377656 6.860268 25 C 10.640891 8.983586 8.579220 2.458635 5.385824 26 C 11.817111 10.045030 9.752169 3.743095 4.826384 27 C 13.052004 11.345065 10.983975 4.878479 3.505833 28 C 13.232556 11.694451 11.182901 5.072188 2.591202 29 C 12.202180 10.805753 10.184564 4.219985 3.506254 30 C 10.875089 9.433780 8.845836 2.835835 4.827424 31 C 14.591540 13.099019 12.550819 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195917 33 H 2.149227 3.226972 2.128932 7.345494 14.520658 34 H 5.902491 4.280713 4.497706 4.100742 11.201951 35 H 7.461633 6.978964 6.604421 5.587429 11.056987 36 H 6.046037 4.896156 4.044031 2.566964 9.704905 37 H 10.040500 8.017499 8.055491 3.346295 7.734352 38 H 11.857100 9.960841 9.809840 4.102908 5.626899 39 H 13.959926 12.182706 11.890837 5.843226 3.488354 40 H 12.521305 11.278897 10.552411 4.848579 3.489119 41 H 10.100297 8.806519 8.111296 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954375 12.123719 43 H 4.151341 2.778084 2.083250 5.079802 12.381222 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143922 2.696114 1.568245 0.000000 16 C 5.115319 5.056903 3.898079 2.589621 1.478262 17 C 5.832457 5.738403 4.983892 3.819809 2.449376 18 C 6.394712 5.870148 5.300776 4.368356 2.816526 19 C 5.872708 4.960479 4.503156 3.885030 2.437971 20 C 4.941526 3.921285 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617058 2.687348 23 C 8.502966 8.397656 6.064550 4.789326 4.902379 24 C 8.808652 8.382629 6.024783 4.833240 4.740560 25 C 10.211014 9.655030 7.301661 6.185093 5.972342 26 C 11.292109 10.882318 8.499754 7.339222 7.180888 27 C 12.584742 12.072604 9.697722 8.585135 8.354428 28 C 12.902695 12.175456 9.859672 8.844165 8.507136 29 C 11.977337 11.100030 8.855465 7.920877 7.522318 30 C 10.613429 9.796979 7.528748 6.552885 6.197249 31 C 14.299126 13.510753 11.216153 10.236597 9.862486 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054635 4.431412 34 H 5.195348 5.483974 4.174865 2.766701 2.218418 35 H 7.450251 6.917083 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001914 5.728460 5.882162 38 H 11.217545 11.003634 8.618986 7.404104 7.349493 39 H 13.432453 13.013864 10.621780 9.482103 9.286578 40 H 12.407602 11.373426 9.224082 8.393343 7.923989 41 H 9.942220 8.981098 6.797780 5.919257 5.502468 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743267 4.084228 3.662961 2.647669 22 C 3.118372 4.179773 4.712352 4.634714 3.879837 23 C 4.785090 5.671168 6.420935 6.698373 6.157609 24 C 4.861542 5.630300 6.081322 6.237280 5.773991 25 C 6.106571 6.701524 6.967079 7.141639 6.827672 26 C 7.153974 7.720852 8.096353 8.395785 8.117416 27 C 8.358907 8.824504 9.067508 9.361459 9.173688 28 C 8.657181 9.037975 9.059124 9.245269 9.129727 29 C 7.821909 8.191468 8.071226 8.128403 8.010764 30 C 6.520636 6.991299 6.967551 7.001193 6.781865 31 C 10.016588 10.325665 10.263492 10.451438 10.405238 32 H 5.662573 6.310550 6.998013 6.627915 5.797519 33 H 5.513419 6.102374 5.985141 4.898272 3.913951 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397460 4.404464 3.726552 2.718502 37 H 5.621056 6.457003 7.293886 7.672466 7.171129 38 H 7.188919 7.816292 8.373256 8.753819 8.425404 39 H 9.205838 9.663550 9.977253 10.338613 10.160334 40 H 8.326119 8.617648 8.320790 8.282785 8.231523 41 H 5.995433 6.455602 6.288985 6.172932 5.936987 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911472 33 H 5.010435 6.458294 8.786861 8.609062 9.785832 34 H 2.952023 3.072491 4.321411 4.695966 6.030476 35 H 4.931567 5.375927 6.850072 6.427571 7.134205 36 H 1.084756 2.125643 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207052 7.351568 43 H 3.058294 4.074053 6.035942 6.088354 7.362433 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925952 13.247448 13.643396 12.776008 11.401624 33 H 11.073983 12.194329 12.174847 11.023092 9.775340 34 H 6.935520 8.212456 8.681222 7.985640 6.665621 35 H 8.198765 9.057175 8.981776 8.026133 7.048440 36 H 6.270962 7.330056 7.305120 6.205921 4.916731 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632128 9.740537 9.747874 8.641020 7.374924 43 H 8.488673 9.694658 9.918454 8.981499 7.667479 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461629 4.166459 0.000000 34 H 10.071454 5.609850 6.085952 0.000000 35 H 10.100477 8.019548 6.977658 4.187812 0.000000 36 H 8.619197 6.900442 4.881782 3.961065 5.186518 37 H 6.628317 9.737199 9.759497 5.031797 7.667879 38 H 4.579089 11.772750 11.295631 6.810851 8.526247 39 H 2.673641 14.052280 13.176618 8.979784 9.941791 40 H 2.673776 13.254808 11.196073 8.609073 8.220278 41 H 4.593491 10.782651 8.885063 6.287042 6.419819 42 H 11.050443 5.198708 2.576512 4.789809 6.249697 43 H 11.273970 4.796803 3.545862 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634310 2.242991 0.000000 39 H 8.333628 4.693493 2.450771 0.000000 40 H 6.514509 6.336643 4.950947 4.298020 0.000000 41 H 4.098007 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476494 8.882484 10.717483 8.887510 43 H 3.194803 6.906396 8.552425 10.579271 9.395677 41 42 43 41 H 0.000000 42 H 6.536393 0.000000 43 H 7.011024 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202530 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4408018834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000037 -0.000023 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3325 3218. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1163 219. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 0.000000166 -0.000000571 2 9 0.000000573 0.000001891 -0.000000526 3 9 0.000001321 -0.000000071 0.000000726 4 8 -0.000000454 0.000000026 -0.000000160 5 1 -0.000000363 0.000000130 -0.000000228 6 7 0.000000898 -0.000000153 0.000000525 7 7 0.000000070 -0.000000177 0.000000070 8 7 0.000000400 -0.000000384 0.000000379 9 7 -0.000000166 -0.000000242 -0.000000023 10 7 -0.000000623 -0.000000573 0.000000051 11 6 0.000000438 0.000000143 0.000000127 12 6 0.000000850 -0.000000372 0.000000510 13 6 0.000000225 -0.000000675 0.000000412 14 6 0.000000126 -0.000000172 0.000000104 15 6 0.000000349 0.000000269 0.000000138 16 6 0.000000405 0.000000888 -0.000000152 17 6 0.000000844 0.000001384 -0.000000173 18 6 0.000001252 0.000001227 0.000000096 19 6 0.000001555 0.000000767 0.000000402 20 6 0.000001140 0.000000271 0.000000419 21 6 0.000000084 -0.000000254 0.000000179 22 6 -0.000000331 -0.000000168 -0.000000144 23 6 -0.000001246 0.000000035 -0.000000612 24 6 -0.000000683 -0.000000160 -0.000000269 25 6 -0.000000737 -0.000000227 -0.000000263 26 6 -0.000001197 -0.000000162 -0.000000442 27 6 -0.000001080 -0.000000139 -0.000000428 28 6 -0.000000679 -0.000000387 -0.000000058 29 6 -0.000000322 -0.000000594 0.000000168 30 6 -0.000000288 -0.000000341 0.000000063 31 6 -0.000000646 -0.000000629 -0.000000425 32 1 0.000000235 0.000000328 -0.000000020 33 1 0.000001231 -0.000000627 0.000000851 34 1 -0.000000094 0.000000985 -0.000000433 35 1 0.000001506 0.000001595 0.000000062 36 1 0.000000352 -0.000000550 0.000000376 37 1 -0.000001575 0.000000157 -0.000000816 38 1 -0.000001514 -0.000000008 -0.000000748 39 1 -0.000001460 -0.000000177 -0.000000667 40 1 0.000000120 -0.000000674 0.000000309 41 1 0.000000063 -0.000000490 0.000000223 42 1 0.000000597 -0.000000848 0.000000627 43 1 -0.000000119 -0.000001007 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000083 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -3.23D-11 DEPred=-1.82D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.94868407D-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: 0.05439 0.94561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45496 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70924 -0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.069563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734523 5.275589 7.319882 2 9 0 -1.123719 7.877791 3.772046 3 9 0 3.834768 9.718638 3.963114 4 8 0 3.139290 5.677165 4.877649 5 1 0 3.376047 5.429663 3.957807 6 7 0 5.317132 7.407704 0.969188 7 7 0 4.493976 6.002647 2.518399 8 7 0 4.996576 7.113327 3.109777 9 7 0 2.017329 7.547405 8.471934 10 7 0 -0.449473 9.374807 15.437046 11 6 0 4.706545 6.229383 1.236501 12 6 0 5.477566 7.936973 2.169210 13 6 0 4.934314 7.259638 4.554713 14 6 0 3.530841 6.986894 5.059487 15 6 0 2.381060 8.044350 4.920973 16 6 0 1.044959 7.519996 4.567214 17 6 0 0.091352 8.347389 4.105592 18 6 0 0.283933 9.777851 4.193066 19 6 0 1.559365 10.217592 4.182370 20 6 0 2.589808 9.395656 4.384961 21 6 0 3.040327 7.614692 6.291623 22 6 0 2.291291 6.927525 7.363610 23 6 0 1.091261 5.481683 8.896207 24 6 0 1.333789 6.743494 9.357618 25 6 0 0.942753 7.293559 10.668690 26 6 0 0.245991 6.522727 11.606126 27 6 0 -0.114202 7.052558 12.832125 28 6 0 0.220478 8.374488 13.142519 29 6 0 0.916229 9.154829 12.215201 30 6 0 1.271291 8.614225 10.991316 31 6 0 -0.150296 8.927999 14.411992 32 1 0 4.411084 5.520684 0.476156 33 1 0 5.924880 8.892571 2.399219 34 1 0 0.837918 6.466521 4.696155 35 1 0 -0.579213 10.398166 4.428417 36 1 0 3.647540 8.419826 6.691305 37 1 0 0.582063 4.666715 9.388080 38 1 0 -0.021288 5.496616 11.382632 39 1 0 -0.653761 6.447309 13.551143 40 1 0 1.175446 10.179296 12.456042 41 1 0 1.810165 9.212306 10.267608 42 1 0 5.279410 8.255997 4.810972 43 1 0 5.595651 6.521751 5.015316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246727 0.000000 3 F 5.951437 5.292619 0.000000 4 O 2.845898 4.923247 4.201615 0.000000 5 H 3.744581 5.125986 4.313439 0.981540 0.000000 6 N 7.596862 7.039997 4.062193 4.797273 4.075819 7 N 5.585466 6.053618 4.041082 2.739922 1.910490 8 N 5.634115 6.203307 2.977520 2.938953 2.485959 9 N 2.562880 5.662533 5.324171 4.204222 5.168007 10 N 9.352100 11.779978 12.252512 11.749581 12.726810 11 C 6.837409 6.567969 4.513238 4.002398 3.132935 12 C 6.900924 6.793346 3.015163 4.232010 3.728547 13 C 4.671325 6.139581 2.757839 2.414668 2.476551 14 C 3.356294 4.910817 2.959194 1.379046 1.913800 15 C 3.720055 3.692053 2.415368 2.486032 2.958762 16 C 3.618017 2.337408 3.603053 2.806888 3.189802 17 C 4.740003 1.344683 3.989208 4.125057 4.395928 18 C 5.670233 2.401868 3.558765 5.043544 5.340716 19 C 5.856454 3.583570 2.339762 4.857475 5.125917 20 C 5.130324 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874091 3.237234 2.400651 3.214616 22 C 1.743788 5.046249 4.662188 2.909038 3.875536 23 C 1.714952 6.074907 7.057905 4.514581 5.441576 24 C 2.543168 6.206818 6.648838 4.946414 5.920721 25 C 3.989188 7.223249 7.694772 6.401067 7.377736 26 C 4.705632 8.067534 9.028222 7.372826 8.335996 27 C 6.079492 9.153424 10.067855 8.703482 9.673115 28 C 6.767466 9.479416 9.956471 9.170773 10.148327 29 C 6.299385 8.779469 8.771128 8.418777 9.386806 30 C 4.984025 7.641745 7.562193 7.035103 8.002605 31 C 8.196991 10.735871 11.210928 10.596839 11.574257 32 H 7.352594 6.859511 5.487607 4.584222 3.633384 33 H 7.406388 7.252392 2.738015 4.923512 4.573563 34 H 3.017642 2.587214 4.482714 2.439742 2.839425 35 H 6.320976 2.660752 4.490154 6.026352 6.368011 36 H 3.733761 5.619679 3.027374 3.327140 4.060394 37 H 2.444654 6.690331 8.095200 5.282462 6.154372 38 H 4.431440 8.050239 9.367171 7.234408 8.165439 39 H 6.775355 9.894335 11.080559 9.497887 10.455001 40 H 7.123134 9.273341 8.911454 9.030941 9.981064 41 H 4.918592 7.251270 6.640936 6.581448 7.521567 42 H 5.267228 6.497882 2.223775 3.351856 3.512669 43 H 4.666075 6.966670 3.798411 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630584 6.149558 0.000000 10 N 15.698476 14.237295 13.665112 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200648 14.602487 13 C 3.608941 2.433207 1.453658 4.892468 12.324134 14 C 4.483131 2.890242 2.442484 3.774876 11.368323 15 C 4.964116 3.795435 3.314839 3.603967 10.971318 16 C 5.586578 4.289021 4.231403 4.024065 11.127754 17 C 6.166751 5.234509 5.155169 4.838834 11.390783 18 C 6.429936 5.897553 5.521068 5.127208 11.275079 19 C 5.686900 5.398750 4.754086 5.073459 11.463570 20 C 4.801849 4.315370 3.553540 4.521849 11.462384 21 C 5.792668 4.353045 3.768610 2.409317 9.945626 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169136 2.303219 7.766135 24 C 9.309885 7.570373 7.251779 1.377656 6.860268 25 C 10.640891 8.983589 8.579226 2.458635 5.385824 26 C 11.817111 10.045030 9.752169 3.743095 4.826384 27 C 13.052003 11.345068 10.983979 4.878479 3.505832 28 C 13.232556 11.694457 11.182913 5.072188 2.591202 29 C 12.202180 10.805761 10.184581 4.219985 3.506254 30 C 10.875089 9.433788 8.845852 2.835835 4.827425 31 C 14.591540 13.099026 12.550832 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195911 33 H 2.149227 3.226972 2.128932 7.345496 14.520671 34 H 5.902497 4.280720 4.497709 4.100711 11.201886 35 H 7.461636 6.978968 6.604422 5.587387 11.056853 36 H 6.046036 4.896157 4.044030 2.566972 9.704921 37 H 10.040499 8.017498 8.055489 3.346295 7.734352 38 H 11.857099 9.960838 9.809834 4.102908 5.626898 39 H 13.959925 12.182707 11.890837 5.843226 3.488354 40 H 12.521305 11.278908 10.552433 4.848579 3.489119 41 H 10.100298 8.806531 8.111317 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954384 12.123749 43 H 4.151341 2.778083 2.083250 5.079820 12.381273 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143921 2.696113 1.568245 0.000000 16 C 5.115324 5.056905 3.898080 2.589621 1.478262 17 C 5.832464 5.738407 4.983894 3.819809 2.449376 18 C 6.394716 5.870148 5.300776 4.368355 2.816525 19 C 5.872708 4.960477 4.503156 3.885030 2.437971 20 C 4.941524 3.921282 3.176177 2.672576 1.468644 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871146 2.617058 2.687345 23 C 8.502966 8.397655 6.064549 4.789325 4.902379 24 C 8.808651 8.382630 6.024789 4.833240 4.740550 25 C 10.211013 9.655033 7.301674 6.185095 5.972325 26 C 11.292109 10.882318 8.499756 7.339222 7.180886 27 C 12.584742 12.072606 9.697730 8.585136 8.354418 28 C 12.902695 12.175463 9.859693 8.844169 8.507110 29 C 11.977336 11.100040 8.855498 7.920882 7.522277 30 C 10.613428 9.796988 7.528779 6.552890 6.197209 31 C 14.299126 13.510761 11.216178 10.236601 9.862456 32 H 1.080591 3.137239 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054634 4.431409 34 H 5.195356 5.483978 4.174866 2.766701 2.218417 35 H 7.450256 6.917084 6.345493 5.378435 3.813958 36 H 5.972807 4.902192 2.750791 2.174797 2.208852 37 H 9.268307 9.315182 7.001912 5.728459 5.882163 38 H 11.217545 11.003630 8.618975 7.404101 7.349507 39 H 13.432452 13.013864 10.621781 9.482103 9.286576 40 H 12.407601 11.373440 9.224125 8.393350 7.923935 41 H 9.942220 8.981110 6.797823 5.919266 5.502412 42 H 4.148756 2.668323 1.085123 2.174828 2.908149 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345198 1.333580 0.000000 21 C 2.638948 3.743264 4.084226 3.662961 2.647671 22 C 3.118364 4.179764 4.712344 4.634710 3.879836 23 C 4.785086 5.671163 6.420932 6.698374 6.157611 24 C 4.861518 5.630267 6.081292 6.237262 5.773982 25 C 6.106532 6.701470 6.967026 7.141605 6.827654 26 C 7.153963 7.720837 8.096340 8.395780 8.117415 27 C 8.358883 8.824468 9.067473 9.361438 9.173678 28 C 8.657123 9.037890 9.059037 9.245210 9.129695 29 C 7.821826 8.191345 8.071096 8.128312 8.010713 30 C 6.520557 6.991184 6.967431 7.001108 6.781818 31 C 10.016525 10.325570 10.263394 10.451371 10.405202 32 H 5.662579 6.310559 6.998019 6.627917 5.797518 33 H 5.513419 6.102375 5.985139 4.898268 3.913946 34 H 1.081343 2.108030 3.394834 3.854218 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477770 4.397458 4.404461 3.726552 2.718504 37 H 5.621053 6.456999 7.293885 7.672468 7.171131 38 H 7.188941 7.816323 8.373290 8.753848 8.425422 39 H 9.205829 9.663536 9.977243 10.338610 10.160334 40 H 8.326014 8.617491 8.320620 8.282662 8.231455 41 H 5.995327 6.455450 6.288821 6.172812 5.936918 42 H 4.304845 5.236589 5.258577 4.252262 2.951994 43 H 4.680393 5.870081 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283215 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953620 3.762269 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822995 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478681 10.911470 33 H 5.010433 6.458293 8.786859 8.609063 9.785836 34 H 2.952020 3.072480 4.321403 4.695939 6.030436 35 H 4.931564 5.375918 6.850068 6.427536 7.134141 36 H 1.084756 2.125645 4.475359 3.908038 4.940035 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759909 4.148452 6.475072 6.207059 7.351581 43 H 3.058294 4.074056 6.035941 6.088368 7.362458 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925952 13.247446 13.643391 12.776001 11.401618 33 H 11.073982 12.194331 12.174856 11.023106 9.775352 34 H 6.935506 8.212429 8.681165 7.985561 6.665546 35 H 8.198749 9.057132 8.981667 8.025972 7.048294 36 H 6.270964 7.330061 7.305133 6.205942 4.916751 37 H 2.911607 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632129 9.740545 9.747898 8.641056 7.374958 43 H 8.488677 9.694673 9.918495 8.981561 7.667536 31 32 33 34 35 31 C 0.000000 32 H 15.054020 0.000000 33 H 13.461640 4.166458 0.000000 34 H 10.071392 5.609859 6.085953 0.000000 35 H 10.100353 8.019555 6.977656 4.187812 0.000000 36 H 8.619211 6.900443 4.881780 3.961061 5.186514 37 H 6.628317 9.737199 9.759495 5.031791 7.667878 38 H 4.579089 11.772754 11.295625 6.810868 8.526287 39 H 2.673642 14.052280 13.176617 8.979771 9.941778 40 H 2.673776 13.254798 11.196092 8.608976 8.220066 41 H 4.593491 10.782643 8.885081 6.286946 6.419621 42 H 11.050470 5.198708 2.576512 4.789809 6.249696 43 H 11.274017 4.796802 3.545863 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634305 2.242991 0.000000 39 H 8.333630 4.693493 2.450771 0.000000 40 H 6.514535 6.336643 4.950947 4.298020 0.000000 41 H 4.098038 4.790011 4.289971 4.949520 2.475314 42 H 2.495094 7.476492 8.882472 10.717484 8.887558 43 H 3.194803 6.906394 8.552404 10.579274 9.395756 41 42 43 41 H 0.000000 42 H 6.536442 0.000000 43 H 7.011103 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202547 0.0637677 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4419440522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000015 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1938 59. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000929 0.000000131 -0.000000553 2 9 0.000000656 0.000001948 -0.000000483 3 9 0.000001226 -0.000000162 0.000000682 4 8 -0.000000408 -0.000000063 -0.000000197 5 1 -0.000000434 0.000000051 -0.000000263 6 7 0.000000853 -0.000000262 0.000000632 7 7 0.000000011 -0.000000048 0.000000120 8 7 0.000000557 -0.000000500 0.000000542 9 7 -0.000000176 -0.000000214 0.000000044 10 7 -0.000000710 -0.000000419 0.000000300 11 6 0.000000466 0.000000156 -0.000000080 12 6 0.000000781 -0.000000265 0.000000460 13 6 0.000000245 -0.000000607 0.000000298 14 6 0.000000222 -0.000000020 0.000000206 15 6 0.000000359 0.000000273 0.000000133 16 6 0.000000367 0.000000857 -0.000000227 17 6 0.000000701 0.000001291 -0.000000149 18 6 0.000001275 0.000001352 0.000000017 19 6 0.000001583 0.000000696 0.000000470 20 6 0.000001248 0.000000363 0.000000480 21 6 0.000000102 -0.000000180 0.000000084 22 6 -0.000000493 -0.000000212 -0.000000156 23 6 -0.000001290 0.000000028 -0.000000594 24 6 -0.000000700 -0.000000139 -0.000000326 25 6 -0.000000743 -0.000000239 -0.000000265 26 6 -0.000001233 -0.000000137 -0.000000455 27 6 -0.000001176 -0.000000260 -0.000000478 28 6 -0.000000634 -0.000000331 -0.000000124 29 6 -0.000000254 -0.000000575 0.000000107 30 6 -0.000000231 -0.000000351 0.000000082 31 6 -0.000000624 -0.000000773 -0.000000560 32 1 0.000000198 0.000000298 -0.000000005 33 1 0.000001280 -0.000000643 0.000000872 34 1 -0.000000092 0.000000970 -0.000000436 35 1 0.000001482 0.000001545 0.000000089 36 1 0.000000359 -0.000000565 0.000000390 37 1 -0.000001522 0.000000170 -0.000000808 38 1 -0.000001523 0.000000036 -0.000000753 39 1 -0.000001507 -0.000000136 -0.000000667 40 1 0.000000152 -0.000000690 0.000000351 41 1 0.000000113 -0.000000531 0.000000252 42 1 0.000000616 -0.000000835 0.000000641 43 1 -0.000000169 -0.000001012 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000657 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 0.000000051 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.86D-11 DEPred=-7.07D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.43336765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.05800 -0.05800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45496 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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-0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.681368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734461 5.275615 7.319862 2 9 0 -1.123716 7.877757 3.771965 3 9 0 3.834750 9.718644 3.963108 4 8 0 3.139290 5.677172 4.877660 5 1 0 3.376056 5.429666 3.957821 6 7 0 5.317168 7.407698 0.969214 7 7 0 4.494001 6.002648 2.518425 8 7 0 4.996588 7.113334 3.109801 9 7 0 2.017307 7.547417 8.471934 10 7 0 -0.449383 9.374777 15.437095 11 6 0 4.706584 6.229376 1.236527 12 6 0 5.477584 7.936977 2.169234 13 6 0 4.934307 7.259656 4.554734 14 6 0 3.530829 6.986907 5.059492 15 6 0 2.381041 8.044351 4.920955 16 6 0 1.044950 7.519984 4.567174 17 6 0 0.091345 8.347366 4.105530 18 6 0 0.283912 9.777830 4.193000 19 6 0 1.559341 10.217582 4.182325 20 6 0 2.589787 9.395656 4.384938 21 6 0 3.040291 7.614709 6.291617 22 6 0 2.291252 6.927543 7.363601 23 6 0 1.091210 5.481704 8.896192 24 6 0 1.333761 6.743507 9.357614 25 6 0 0.942746 7.293564 10.668696 26 6 0 0.245977 6.522734 11.606128 27 6 0 -0.114193 7.052556 12.832138 28 6 0 0.220520 8.374474 13.142547 29 6 0 0.916278 9.154813 12.215233 30 6 0 1.271317 8.614218 10.991337 31 6 0 -0.150228 8.927975 14.412032 32 1 0 4.411136 5.520669 0.476183 33 1 0 5.924892 8.892579 2.399241 34 1 0 0.837915 6.466508 4.696117 35 1 0 -0.579243 10.398140 4.428331 36 1 0 3.647493 8.419851 6.691301 37 1 0 0.582006 4.666738 9.388061 38 1 0 -0.021327 5.496632 11.382622 39 1 0 -0.653758 6.447309 13.551153 40 1 0 1.175521 10.179270 12.456085 41 1 0 1.810197 9.212297 10.267632 42 1 0 5.279394 8.256019 4.810991 43 1 0 5.595642 6.521776 5.015352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246703 0.000000 3 F 5.951430 5.292617 0.000000 4 O 2.845900 4.923247 4.201615 0.000000 5 H 3.744581 5.125977 4.313439 0.981540 0.000000 6 N 7.596862 7.039983 4.062196 4.797273 4.075819 7 N 5.585467 6.053606 4.041082 2.739921 1.910490 8 N 5.634119 6.203300 2.977522 2.938953 2.485960 9 N 2.562880 5.662584 5.324175 4.204220 5.168005 10 N 9.352100 11.780113 12.252528 11.749576 12.726807 11 C 6.837408 6.567953 4.513239 4.002398 3.132935 12 C 6.900927 6.793336 3.015166 4.232010 3.728548 13 C 4.671334 6.139578 2.757838 2.414668 2.476552 14 C 3.356297 4.910818 2.959192 1.379047 1.913800 15 C 3.720043 3.692053 2.415368 2.486031 2.958759 16 C 3.617998 2.337408 3.603052 2.806887 3.189795 17 C 4.739981 1.344683 3.989207 4.125057 4.395921 18 C 5.670212 2.401868 3.558764 5.043544 5.340711 19 C 5.856437 3.583570 2.339762 4.857474 5.125914 20 C 5.130312 4.058308 1.353586 3.791022 4.065676 21 C 2.869467 4.874095 3.237231 2.400651 3.214615 22 C 1.743788 5.046262 4.662187 2.909037 3.875534 23 C 1.714952 6.074921 7.057903 4.514581 5.441575 24 C 2.543168 6.206867 6.648841 4.946412 5.920719 25 C 3.989188 7.223327 7.694779 6.401064 7.377734 26 C 4.705632 8.067606 9.028228 7.372823 8.335994 27 C 6.079492 9.153515 10.067864 8.703479 9.673113 28 C 6.767466 9.479531 9.956483 9.170769 10.148324 29 C 6.299385 8.779591 8.771143 8.418773 9.386803 30 C 4.984025 7.641851 7.562206 7.035098 8.002602 31 C 8.196991 10.735998 11.210942 10.596834 11.574254 32 H 7.352590 6.859492 5.487609 4.584221 3.633383 33 H 7.406393 7.252386 2.738020 4.923513 4.573565 34 H 3.017625 2.587214 4.482713 2.439741 2.839416 35 H 6.320953 2.660751 4.490154 6.026352 6.368006 36 H 3.733765 5.619682 3.027370 3.327139 4.060394 37 H 2.444654 6.690341 8.095198 5.282462 6.154371 38 H 4.431440 8.050287 9.367172 7.234406 8.165438 39 H 6.775356 9.894420 11.080566 9.497884 10.454999 40 H 7.123134 9.273479 8.911473 9.030936 9.981061 41 H 4.918592 7.251381 6.640950 6.581442 7.521563 42 H 5.267237 6.497882 2.223774 3.351856 3.512671 43 H 4.666091 6.966668 3.798410 2.601149 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630580 6.149554 0.000000 10 N 15.698475 14.237287 13.665098 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200646 14.602478 13 C 3.608941 2.433207 1.453658 4.892458 12.324108 14 C 4.483130 2.890240 2.442484 3.774874 11.368318 15 C 4.964114 3.795432 3.314839 3.603983 10.971351 16 C 5.586571 4.289013 4.231399 4.024099 11.127824 17 C 6.166740 5.234500 5.155165 4.838876 11.390888 18 C 6.429929 5.897546 5.521066 5.127248 11.275188 19 C 5.686897 5.398747 4.754086 5.073486 11.463645 20 C 4.801849 4.315368 3.553541 4.521864 11.462424 21 C 5.792668 4.353044 3.768611 2.409317 9.945624 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247502 7.169136 2.303219 7.766135 24 C 9.309884 7.570370 7.251775 1.377656 6.860268 25 C 10.640891 8.983585 8.579220 2.458635 5.385824 26 C 11.817110 10.045026 9.752164 3.743095 4.826384 27 C 13.052003 11.345063 10.983971 4.878480 3.505833 28 C 13.232555 11.694450 11.182902 5.072188 2.591202 29 C 12.202179 10.805754 10.184569 4.219985 3.506254 30 C 10.875089 9.433782 8.845841 2.835835 4.827424 31 C 14.591540 13.099019 12.550819 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195916 33 H 2.149227 3.226973 2.128933 7.345494 14.520659 34 H 5.902487 4.280710 4.497704 4.100746 11.201955 35 H 7.461628 6.978961 6.604420 5.587434 11.056990 36 H 6.046036 4.896156 4.044031 2.566963 9.704905 37 H 10.040499 8.017498 8.055490 3.346295 7.734353 38 H 11.857099 9.960835 9.809830 4.102908 5.626899 39 H 13.959925 12.182703 11.890830 5.843226 3.488354 40 H 12.521305 11.278900 10.552419 4.848579 3.489118 41 H 10.100297 8.806523 8.111305 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954375 12.123721 43 H 4.151341 2.778084 2.083249 5.079801 12.381223 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070788 3.611936 1.516220 0.000000 15 C 4.719883 4.143921 2.696114 1.568245 0.000000 16 C 5.115315 5.056901 3.898079 2.589621 1.478262 17 C 5.832452 5.738400 4.983892 3.819809 2.449376 18 C 6.394708 5.870144 5.300776 4.368356 2.816526 19 C 5.872705 4.960477 4.503156 3.885029 2.437971 20 C 4.941523 3.921283 3.176177 2.672575 1.468644 21 C 5.499965 4.799822 2.594247 1.467274 1.580480 22 C 6.622862 6.176821 3.871146 2.617058 2.687348 23 C 8.502965 8.397655 6.064550 4.789326 4.902380 24 C 8.808651 8.382628 6.024782 4.833239 4.740562 25 C 10.211013 9.655030 7.301660 6.185093 5.972345 26 C 11.292108 10.882315 8.499744 7.339220 7.180902 27 C 12.584741 12.072601 9.697714 8.585134 8.354440 28 C 12.902695 12.175456 9.859672 8.844165 8.507138 29 C 11.977336 11.100033 8.855473 7.920878 7.522309 30 C 10.613428 9.796981 7.528757 6.552886 6.197239 31 C 14.299126 13.510753 11.216154 10.236597 9.862487 32 H 1.080591 3.137240 4.464567 4.891984 5.499659 33 H 3.151004 1.079890 2.879904 4.054634 4.431412 34 H 5.195344 5.483972 4.174865 2.766702 2.218418 35 H 7.450247 6.917080 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750793 2.174797 2.208852 37 H 9.268306 9.315182 7.001914 5.728460 5.882162 38 H 11.217545 11.003628 8.618969 7.404101 7.349516 39 H 13.432452 13.013860 10.621767 9.482101 9.286596 40 H 12.407601 11.373431 9.224097 8.393346 7.923973 41 H 9.942219 8.981103 6.797798 5.919261 5.502446 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743267 4.084227 3.662960 2.647669 22 C 3.118374 4.179775 4.712352 4.634714 3.879837 23 C 4.785094 5.671172 6.420938 6.698375 6.157610 24 C 4.861547 5.630306 6.081327 6.237283 5.773994 25 C 6.106577 6.701532 6.967086 7.141644 6.827675 26 C 7.154002 7.720891 8.096392 8.395813 8.117433 27 C 8.358931 8.824538 9.067542 9.361483 9.173702 28 C 8.657185 9.037980 9.059129 9.245272 9.129729 29 C 7.821893 8.191444 8.071199 8.128383 8.010752 30 C 6.520618 6.991272 6.967522 7.001170 6.781852 31 C 10.016592 10.325669 10.263496 10.451441 10.405240 32 H 5.662567 6.310544 6.998008 6.627912 5.797516 33 H 5.513418 6.102372 5.985139 4.898271 3.913949 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477773 4.397460 4.404463 3.726550 2.718501 37 H 5.621057 6.457005 7.293887 7.672467 7.171129 38 H 7.188966 7.816358 8.373321 8.753866 8.425431 39 H 9.205874 9.663601 9.977306 10.338651 10.160356 40 H 8.326090 8.617603 8.320740 8.282747 8.231502 41 H 5.995393 6.455544 6.288921 6.172883 5.936958 42 H 4.304846 5.236589 5.258579 4.252264 2.951995 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331152 7.342324 9.050965 9.478680 10.911471 33 H 5.010435 6.458295 8.786861 8.609062 9.785832 34 H 2.952024 3.072493 4.321415 4.695971 6.030482 35 H 4.931567 5.375928 6.850076 6.427578 7.134214 36 H 1.084756 2.125643 4.475358 3.908031 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144265 5.894665 4.629259 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148452 6.475073 6.207052 7.351567 43 H 3.058295 4.074053 6.035941 6.088353 7.362431 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247449 13.643395 12.776005 11.401621 33 H 11.073979 12.194325 12.174847 11.023097 9.775344 34 H 6.935547 8.212479 8.681226 7.985626 6.665605 35 H 8.198813 9.057217 8.981782 8.026100 7.048404 36 H 6.270956 7.330051 7.305119 6.205926 4.916736 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632118 9.740529 9.747875 8.641030 7.374935 43 H 8.488655 9.694642 9.918454 8.981515 7.667496 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461630 4.166459 0.000000 34 H 10.071457 5.609845 6.085950 0.000000 35 H 10.100482 8.019543 6.977656 4.187812 0.000000 36 H 8.619197 6.900442 4.881782 3.961065 5.186517 37 H 6.628317 9.737197 9.759497 5.031799 7.667881 38 H 4.579089 11.772753 11.295624 6.810897 8.526325 39 H 2.673641 14.052282 13.176613 8.979817 9.941856 40 H 2.673776 13.254803 11.196080 8.609047 8.220216 41 H 4.593491 10.782646 8.885072 6.287008 6.419742 42 H 11.050444 5.198708 2.576512 4.789810 6.249699 43 H 11.273971 4.796803 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634301 2.242991 0.000000 39 H 8.333621 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098019 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476494 8.882466 10.717470 8.887527 43 H 3.194805 6.906396 8.552391 10.579246 9.395704 41 42 43 41 H 0.000000 42 H 6.536415 0.000000 43 H 7.011058 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202530 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4408252197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000027 0.000011 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1998 1914. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001055 -0.000000031 -0.000000449 2 9 0.000000838 0.000001960 -0.000000390 3 9 0.000001354 -0.000000115 0.000000710 4 8 -0.000000455 -0.000000016 -0.000000274 5 1 -0.000000386 0.000000076 -0.000000166 6 7 0.000000916 0.000000070 0.000000203 7 7 0.000000243 0.000000112 0.000000117 8 7 0.000000320 -0.000000438 0.000000124 9 7 -0.000000397 -0.000000233 0.000000015 10 7 -0.000000699 -0.000000658 -0.000000216 11 6 0.000000216 -0.000000133 0.000000391 12 6 0.000000922 -0.000000543 0.000000964 13 6 0.000000288 -0.000000671 0.000000257 14 6 0.000000009 -0.000000344 0.000000065 15 6 0.000000860 0.000000423 0.000000119 16 6 0.000000180 0.000000917 -0.000000223 17 6 0.000000398 0.000001475 -0.000000317 18 6 0.000001513 0.000001255 0.000000203 19 6 0.000001423 0.000000580 0.000000463 20 6 0.000000930 0.000000539 0.000000212 21 6 0.000000160 -0.000000218 0.000000155 22 6 -0.000000244 -0.000000106 0.000000014 23 6 -0.000001044 0.000000105 -0.000000548 24 6 -0.000000734 -0.000000178 -0.000000373 25 6 -0.000000691 -0.000000246 -0.000000278 26 6 -0.000001137 -0.000000150 -0.000000552 27 6 -0.000001146 -0.000000163 -0.000000410 28 6 -0.000000752 -0.000000458 -0.000000135 29 6 -0.000000260 -0.000000489 0.000000133 30 6 -0.000000266 -0.000000478 0.000000038 31 6 -0.000000599 -0.000000448 -0.000000045 32 1 0.000000201 0.000000362 -0.000000093 33 1 0.000001242 -0.000000619 0.000000830 34 1 -0.000000097 0.000000795 -0.000000401 35 1 0.000001536 0.000001562 0.000000110 36 1 0.000000375 -0.000000521 0.000000425 37 1 -0.000001576 0.000000163 -0.000000838 38 1 -0.000001543 -0.000000019 -0.000000740 39 1 -0.000001508 -0.000000169 -0.000000681 40 1 0.000000104 -0.000000658 0.000000309 41 1 0.000000085 -0.000000480 0.000000245 42 1 0.000000601 -0.000000826 0.000000640 43 1 -0.000000127 -0.000000986 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000076 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.82D-12 DEPred=-1.68D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.20239842D-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: 0.17529 0.82471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 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-0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.382132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734458 5.275613 7.319861 2 9 0 -1.123713 7.877780 3.771973 3 9 0 3.834764 9.718641 3.963116 4 8 0 3.139283 5.677170 4.877656 5 1 0 3.376048 5.429665 3.957817 6 7 0 5.317162 7.407696 0.969211 7 7 0 4.493995 6.002644 2.518420 8 7 0 4.996586 7.113327 3.109798 9 7 0 2.017310 7.547413 8.471934 10 7 0 -0.449399 9.374781 15.437087 11 6 0 4.706576 6.229375 1.236523 12 6 0 5.477582 7.936971 2.169233 13 6 0 4.934308 7.259645 4.554732 14 6 0 3.530829 6.986902 5.059491 15 6 0 2.381047 8.044352 4.920958 16 6 0 1.044953 7.519994 4.567178 17 6 0 0.091351 8.347382 4.105538 18 6 0 0.283927 9.777845 4.193011 19 6 0 1.559357 10.217591 4.182335 20 6 0 2.589799 9.395658 4.384945 21 6 0 3.040297 7.614704 6.291618 22 6 0 2.291255 6.927539 7.363601 23 6 0 1.091207 5.481703 8.896191 24 6 0 1.333762 6.743504 9.357614 25 6 0 0.942746 7.293562 10.668696 26 6 0 0.246010 6.522720 11.606143 27 6 0 -0.114163 7.052544 12.832151 28 6 0 0.220513 8.374475 13.142543 29 6 0 0.916239 9.154825 12.215214 30 6 0 1.271282 8.614229 10.991320 31 6 0 -0.150240 8.927978 14.412025 32 1 0 4.411124 5.520672 0.476178 33 1 0 5.924892 8.892571 2.399241 34 1 0 0.837912 6.466518 4.696119 35 1 0 -0.579225 10.398158 4.428344 36 1 0 3.647503 8.419842 6.691304 37 1 0 0.581997 4.666738 9.388057 38 1 0 -0.021262 5.496607 11.382651 39 1 0 -0.653703 6.447288 13.551177 40 1 0 1.175454 10.179293 12.456053 41 1 0 1.810137 9.212316 10.267603 42 1 0 5.279401 8.256005 4.810991 43 1 0 5.595640 6.521760 5.015346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246706 0.000000 3 F 5.951431 5.292618 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744581 5.125978 4.313440 0.981540 0.000000 6 N 7.596861 7.039980 4.062196 4.797272 4.075818 7 N 5.585468 6.053608 4.041085 2.739922 1.910490 8 N 5.634119 6.203299 2.977523 2.938953 2.485960 9 N 2.562880 5.662579 5.324173 4.204220 5.168005 10 N 9.352100 11.780093 12.252523 11.749577 12.726808 11 C 6.837408 6.567953 4.513241 4.002398 3.132935 12 C 6.900926 6.793333 3.015164 4.232009 3.728547 13 C 4.671334 6.139578 2.757838 2.414668 2.476551 14 C 3.356297 4.910818 2.959192 1.379047 1.913800 15 C 3.720044 3.692053 2.415368 2.486031 2.958759 16 C 3.618000 2.337408 3.603053 2.806887 3.189796 17 C 4.739983 1.344683 3.989208 4.125056 4.395922 18 C 5.670214 2.401868 3.558765 5.043544 5.340711 19 C 5.856438 3.583570 2.339762 4.857474 5.125915 20 C 5.130313 4.058308 1.353586 3.791022 4.065676 21 C 2.869467 4.874095 3.237230 2.400651 3.214615 22 C 1.743788 5.046262 4.662186 2.909037 3.875535 23 C 1.714952 6.074921 7.057902 4.514581 5.441575 24 C 2.543168 6.206863 6.648839 4.946412 5.920719 25 C 3.989188 7.223320 7.694776 6.401065 7.377734 26 C 4.705632 8.067623 9.028229 7.372823 8.335994 27 C 6.079492 9.153525 10.067864 8.703479 9.673113 28 C 6.767467 9.479516 9.956479 9.170770 10.148325 29 C 6.299385 8.779553 8.771134 8.418774 9.386803 30 C 4.984025 7.641814 7.562197 7.035100 8.002603 31 C 8.196991 10.735981 11.210937 10.596835 11.574255 32 H 7.352591 6.859493 5.487611 4.584221 3.633384 33 H 7.406391 7.252381 2.738016 4.923511 4.573563 34 H 3.017627 2.587214 4.482713 2.439741 2.839417 35 H 6.320955 2.660751 4.490154 6.026352 6.368007 36 H 3.733765 5.619681 3.027368 3.327139 4.060393 37 H 2.444654 6.690339 8.095197 5.282462 6.154372 38 H 4.431440 8.050330 9.367178 7.234405 8.165437 39 H 6.775355 9.894446 11.080569 9.497883 10.454999 40 H 7.123134 9.273423 8.911460 9.030938 9.981062 41 H 4.918592 7.251322 6.640937 6.581445 7.521564 42 H 5.267237 6.497882 2.223774 3.351856 3.512670 43 H 4.666090 6.966668 3.798410 2.601149 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630581 6.149554 0.000000 10 N 15.698474 14.237289 13.665101 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200645 14.602478 13 C 3.608941 2.433207 1.453658 4.892459 12.324113 14 C 4.483129 2.890241 2.442484 3.774875 11.368319 15 C 4.964112 3.795433 3.314838 3.603982 10.971346 16 C 5.586568 4.289015 4.231399 4.024096 11.127814 17 C 6.166738 5.234502 5.155164 4.838873 11.390872 18 C 6.429926 5.897548 5.521065 5.127244 11.275171 19 C 5.686894 5.398749 4.754085 5.073483 11.463632 20 C 4.801847 4.315370 3.553541 4.521862 11.462417 21 C 5.792667 4.353045 3.768610 2.409317 9.945625 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309883 7.570371 7.251775 1.377656 6.860268 25 C 10.640890 8.983586 8.579220 2.458635 5.385824 26 C 11.817109 10.045026 9.752162 3.743095 4.826384 27 C 13.052002 11.345063 10.983970 4.878480 3.505833 28 C 13.232554 11.694452 11.182903 5.072188 2.591202 29 C 12.202178 10.805757 10.184573 4.219985 3.506254 30 C 10.875088 9.433784 8.845845 2.835835 4.827424 31 C 14.591538 13.099021 12.550821 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195915 33 H 2.149227 3.226973 2.128933 7.345492 14.520659 34 H 5.902486 4.280712 4.497704 4.100743 11.201945 35 H 7.461625 6.978963 6.604419 5.587430 11.056970 36 H 6.046036 4.896157 4.044031 2.566964 9.704908 37 H 10.040498 8.017499 8.055491 3.346295 7.734352 38 H 11.857098 9.960834 9.809826 4.102908 5.626899 39 H 13.959924 12.182702 11.890827 5.843226 3.488354 40 H 12.521303 11.278904 10.552425 4.848579 3.489118 41 H 10.100296 8.806528 8.111312 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954376 12.123726 43 H 4.151342 2.778083 2.083250 5.079804 12.381232 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070788 3.611935 1.516220 0.000000 15 C 4.719883 4.143918 2.696114 1.568245 0.000000 16 C 5.115315 5.056898 3.898079 2.589622 1.478262 17 C 5.832452 5.738397 4.983892 3.819809 2.449376 18 C 6.394708 5.870141 5.300776 4.368356 2.816526 19 C 5.872705 4.960473 4.503156 3.885029 2.437971 20 C 4.941523 3.921280 3.176177 2.672575 1.468644 21 C 5.499965 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871146 2.617058 2.687348 23 C 8.502965 8.397654 6.064550 4.789326 4.902380 24 C 8.808651 8.382627 6.024783 4.833240 4.740562 25 C 10.211013 9.655029 7.301662 6.185094 5.972343 26 C 11.292109 10.882313 8.499740 7.339220 7.180908 27 C 12.584742 12.072599 9.697712 8.585133 8.354443 28 C 12.902695 12.175456 9.859675 8.844166 8.507134 29 C 11.977336 11.100034 8.855482 7.920880 7.522298 30 C 10.613428 9.796983 7.528766 6.552888 6.197228 31 C 14.299126 13.510753 11.216158 10.236598 9.862482 32 H 1.080591 3.137240 4.464567 4.891985 5.499659 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195344 5.483970 4.174866 2.766702 2.218418 35 H 7.450247 6.917076 6.345494 5.378435 3.813959 36 H 5.972807 4.902192 2.750794 2.174797 2.208852 37 H 9.268306 9.315182 7.001915 5.728460 5.882162 38 H 11.217546 11.003625 8.618959 7.404099 7.349529 39 H 13.432453 13.013857 10.621761 9.482100 9.286603 40 H 12.407600 11.373434 9.224110 8.393348 7.923956 41 H 9.942219 8.981106 6.797814 5.919264 5.502426 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892998 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743267 4.084227 3.662960 2.647669 22 C 3.118373 4.179774 4.712352 4.634713 3.879837 23 C 4.785093 5.671172 6.420938 6.698375 6.157610 24 C 4.861545 5.630303 6.081324 6.237281 5.773992 25 C 6.106573 6.701526 6.967080 7.141640 6.827673 26 C 7.154012 7.720906 8.096407 8.395824 8.117439 27 C 8.358937 8.824546 9.067551 9.361490 9.173706 28 C 8.657177 9.037968 9.059116 9.245263 9.129723 29 C 7.821872 8.191413 8.071165 8.128358 8.010737 30 C 6.520596 6.991240 6.967488 7.001145 6.781837 31 C 10.016582 10.325655 10.263481 10.451430 10.405233 32 H 5.662568 6.310546 6.998009 6.627913 5.797517 33 H 5.513413 6.102367 5.985133 4.898265 3.913944 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397459 4.404462 3.726550 2.718500 37 H 5.621056 6.457003 7.293886 7.672466 7.171128 38 H 7.188990 7.816392 8.373355 8.753890 8.425446 39 H 9.205888 9.663621 9.977326 10.338666 10.160364 40 H 8.326059 8.617557 8.320688 8.282708 8.231479 41 H 5.995357 6.455493 6.288865 6.172840 5.936932 42 H 4.304847 5.236590 5.258579 4.252264 2.951996 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331152 7.342324 9.050966 9.478681 10.911471 33 H 5.010433 6.458293 8.786859 8.609060 9.785831 34 H 2.952024 3.072492 4.321415 4.695969 6.030478 35 H 4.931567 5.375927 6.850076 6.427575 7.134207 36 H 1.084756 2.125644 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650133 3.401989 40 H 6.932173 6.144265 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148452 6.475073 6.207053 7.351569 43 H 3.058296 4.074054 6.035941 6.088355 7.362435 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247450 13.643395 12.776003 11.401620 33 H 11.073975 12.194322 12.174847 11.023098 9.775346 34 H 6.935556 8.212484 8.681219 7.985607 6.665585 35 H 8.198831 9.057228 8.981766 8.026059 7.048364 36 H 6.270954 7.330050 7.305121 6.205931 4.916742 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632113 9.740526 9.747878 8.641040 7.374945 43 H 8.488648 9.694639 9.918461 8.981532 7.667513 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461630 4.166459 0.000000 34 H 10.071448 5.609846 6.085947 0.000000 35 H 10.100463 8.019544 6.977650 4.187813 0.000000 36 H 8.619199 6.900442 4.881780 3.961065 5.186516 37 H 6.628317 9.737198 9.759495 5.031798 7.667879 38 H 4.579089 11.772757 11.295618 6.810920 8.526366 39 H 2.673642 14.052285 13.176608 8.979830 9.941882 40 H 2.673776 13.254801 11.196084 8.609020 8.220153 41 H 4.593491 10.782643 8.885076 6.286976 6.419675 42 H 11.050448 5.198708 2.576512 4.789810 6.249699 43 H 11.273979 4.796802 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634296 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514524 6.336643 4.950947 4.298020 0.000000 41 H 4.098029 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476495 8.882456 10.717464 8.887541 43 H 3.194806 6.906397 8.552374 10.579236 9.395728 41 42 43 41 H 0.000000 42 H 6.536432 0.000000 43 H 7.011086 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202533 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4410295333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000023 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2755 146. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001006 0.000000075 -0.000000491 2 9 0.000000554 0.000001886 -0.000000500 3 9 0.000001504 -0.000000047 0.000000629 4 8 -0.000000406 0.000000005 -0.000000258 5 1 -0.000000389 -0.000000013 -0.000000233 6 7 0.000000896 -0.000000068 0.000000442 7 7 0.000000084 -0.000000083 0.000000044 8 7 0.000000406 -0.000000321 0.000000373 9 7 -0.000000232 -0.000000286 -0.000000040 10 7 -0.000000677 -0.000000594 -0.000000048 11 6 0.000000351 -0.000000012 0.000000182 12 6 0.000000938 -0.000000432 0.000000607 13 6 0.000000226 -0.000000626 0.000000404 14 6 -0.000000090 -0.000000197 0.000000157 15 6 0.000000544 0.000000241 0.000000140 16 6 0.000000319 0.000000937 -0.000000166 17 6 0.000000909 0.000001315 -0.000000141 18 6 0.000001337 0.000001355 0.000000100 19 6 0.000001301 0.000000848 0.000000375 20 6 0.000001011 0.000000197 0.000000498 21 6 0.000000136 -0.000000203 0.000000073 22 6 -0.000000302 -0.000000085 -0.000000089 23 6 -0.000001107 0.000000045 -0.000000576 24 6 -0.000000778 -0.000000110 -0.000000306 25 6 -0.000000726 -0.000000239 -0.000000256 26 6 -0.000001172 -0.000000135 -0.000000549 27 6 -0.000001168 -0.000000193 -0.000000435 28 6 -0.000000718 -0.000000433 -0.000000141 29 6 -0.000000218 -0.000000504 0.000000140 30 6 -0.000000253 -0.000000469 0.000000048 31 6 -0.000000612 -0.000000537 -0.000000189 32 1 0.000000211 0.000000350 -0.000000040 33 1 0.000001228 -0.000000646 0.000000867 34 1 -0.000000076 0.000000999 -0.000000437 35 1 0.000001551 0.000001543 0.000000098 36 1 0.000000363 -0.000000556 0.000000417 37 1 -0.000001589 0.000000145 -0.000000815 38 1 -0.000001575 0.000000010 -0.000000759 39 1 -0.000001527 -0.000000152 -0.000000685 40 1 0.000000148 -0.000000683 0.000000335 41 1 0.000000109 -0.000000497 0.000000252 42 1 0.000000607 -0.000000826 0.000000623 43 1 -0.000000110 -0.000001004 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000653 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 0.000000031 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.46D-11 DEPred=-2.38D-11 R=-6.11D-01 Trust test=-6.11D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.18851801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70158 0.29842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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-0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.411963D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734482 5.275604 7.319868 2 9 0 -1.123716 7.877782 3.772001 3 9 0 3.834763 9.718641 3.963113 4 8 0 3.139287 5.677169 4.877654 5 1 0 3.376050 5.429664 3.957814 6 7 0 5.317152 7.407698 0.969203 7 7 0 4.493991 6.002644 2.518414 8 7 0 4.996583 7.113328 3.109791 9 7 0 2.017316 7.547411 8.471934 10 7 0 -0.449423 9.374789 15.437073 11 6 0 4.706568 6.229375 1.236516 12 6 0 5.477575 7.936972 2.169224 13 6 0 4.934310 7.259645 4.554725 14 6 0 3.530833 6.986900 5.059489 15 6 0 2.381051 8.044351 4.920963 16 6 0 1.044955 7.519994 4.567191 17 6 0 0.091350 8.347384 4.105558 18 6 0 0.283927 9.777846 4.193032 19 6 0 1.559357 10.217591 4.182349 20 6 0 2.589801 9.395657 4.384950 21 6 0 3.040307 7.614700 6.291620 22 6 0 2.291268 6.927534 7.363604 23 6 0 1.091227 5.481696 8.896196 24 6 0 1.333771 6.743501 9.357615 25 6 0 0.942748 7.293561 10.668693 26 6 0 0.245998 6.522725 11.606134 27 6 0 -0.114182 7.052550 12.832139 28 6 0 0.220501 8.374479 13.142534 29 6 0 0.916241 9.154825 12.215211 30 6 0 1.271289 8.614226 10.991320 31 6 0 -0.150258 8.927985 14.412014 32 1 0 4.411114 5.520672 0.476172 33 1 0 5.924885 8.892573 2.399231 34 1 0 0.837914 6.466519 4.696131 35 1 0 -0.579223 10.398159 4.428373 36 1 0 3.647515 8.419838 6.691304 37 1 0 0.582022 4.666730 9.388065 38 1 0 -0.021282 5.496614 11.382639 39 1 0 -0.653732 6.447298 13.551161 40 1 0 1.175461 10.179291 12.456053 41 1 0 1.810155 9.212310 10.267608 42 1 0 5.279403 8.256005 4.810983 43 1 0 5.595644 6.521761 5.015336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246713 0.000000 3 F 5.951434 5.292618 0.000000 4 O 2.845899 4.923247 4.201616 0.000000 5 H 3.744581 5.125983 4.313441 0.981540 0.000000 6 N 7.596861 7.039988 4.062196 4.797272 4.075818 7 N 5.585467 6.053615 4.041085 2.739922 1.910490 8 N 5.634117 6.203303 2.977523 2.938952 2.485960 9 N 2.562880 5.662562 5.324173 4.204221 5.168006 10 N 9.352100 11.780052 12.252520 11.749578 12.726808 11 C 6.837408 6.567963 4.513241 4.002398 3.132935 12 C 6.900925 6.793338 3.015164 4.232009 3.728547 13 C 4.671331 6.139579 2.757838 2.414668 2.476552 14 C 3.356296 4.910818 2.959193 1.379047 1.913800 15 C 3.720048 3.692053 2.415368 2.486031 2.958762 16 C 3.618006 2.337407 3.603053 2.806888 3.189800 17 C 4.739990 1.344683 3.989208 4.125057 4.395927 18 C 5.670220 2.401868 3.558765 5.043545 5.340716 19 C 5.856443 3.583570 2.339762 4.857475 5.125918 20 C 5.130317 4.058308 1.353586 3.791023 4.065678 21 C 2.869468 4.874093 3.237232 2.400651 3.214616 22 C 1.743788 5.046256 4.662188 2.909037 3.875535 23 C 1.714952 6.074914 7.057904 4.514581 5.441575 24 C 2.543167 6.206845 6.648840 4.946413 5.920719 25 C 3.989188 7.223292 7.694775 6.401066 7.377734 26 C 4.705632 8.067586 9.028227 7.372824 8.335995 27 C 6.079492 9.153485 10.067861 8.703480 9.673113 28 C 6.767466 9.479479 9.956477 9.170771 10.148325 29 C 6.299385 8.779525 8.771134 8.418775 9.386804 30 C 4.984025 7.641792 7.562198 7.035100 8.002604 31 C 8.196991 10.735941 11.210935 10.596836 11.574256 32 H 7.352591 6.859504 5.487612 4.584221 3.633383 33 H 7.406390 7.252384 2.738014 4.923511 4.573563 34 H 3.017633 2.587214 4.482713 2.439742 2.839421 35 H 6.320961 2.660752 4.490154 6.026353 6.368011 36 H 3.733764 5.619680 3.027372 3.327139 4.060394 37 H 2.444654 6.690335 8.095199 5.282462 6.154371 38 H 4.431440 8.050289 9.367175 7.234406 8.165438 39 H 6.775355 9.894400 11.080566 9.497885 10.455000 40 H 7.123134 9.273399 8.911460 9.030939 9.981063 41 H 4.918592 7.251309 6.640939 6.581445 7.521565 42 H 5.267234 6.497882 2.223774 3.351856 3.512671 43 H 4.666085 6.966669 3.798410 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149556 0.000000 10 N 15.698475 14.237291 13.665104 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200646 14.602481 13 C 3.608941 2.433206 1.453658 4.892462 12.324120 14 C 4.483129 2.890242 2.442484 3.774875 11.368320 15 C 4.964114 3.795435 3.314839 3.603976 10.971336 16 C 5.586573 4.289020 4.231401 4.024085 11.127793 17 C 6.166744 5.234508 5.155168 4.838858 11.390840 18 C 6.429932 5.897554 5.521068 5.127230 11.275138 19 C 5.686899 5.398753 4.754087 5.073473 11.463610 20 C 4.801849 4.315372 3.553542 4.521857 11.462406 21 C 5.792667 4.353045 3.768610 2.409317 9.945625 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187227 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251777 1.377656 6.860268 25 C 10.640890 8.983587 8.579223 2.458635 5.385824 26 C 11.817110 10.045028 9.752165 3.743095 4.826384 27 C 13.052003 11.345064 10.983973 4.878479 3.505833 28 C 13.232555 11.694454 11.182906 5.072188 2.591202 29 C 12.202179 10.805758 10.184576 4.219985 3.506254 30 C 10.875089 9.433785 8.845847 2.835835 4.827425 31 C 14.591539 13.099022 12.550825 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195914 33 H 2.149227 3.226972 2.128932 7.345493 14.520663 34 H 5.902489 4.280716 4.497706 4.100732 11.201925 35 H 7.461632 6.978969 6.604422 5.587412 11.056926 36 H 6.046036 4.896157 4.044031 2.566967 9.704912 37 H 10.040498 8.017498 8.055490 3.346295 7.734352 38 H 11.857098 9.960836 9.809829 4.102908 5.626898 39 H 13.959924 12.182704 11.890831 5.843226 3.488354 40 H 12.521304 11.278905 10.552427 4.848579 3.489119 41 H 10.100297 8.806528 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954379 12.123733 43 H 4.151342 2.778082 2.083250 5.079809 12.381244 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719885 4.143919 2.696114 1.568245 0.000000 16 C 5.115320 5.056901 3.898080 2.589621 1.478262 17 C 5.832460 5.738401 4.983893 3.819810 2.449376 18 C 6.394715 5.870145 5.300776 4.368356 2.816526 19 C 5.872710 4.960476 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871146 2.617058 2.687347 23 C 8.502965 8.397654 6.064550 4.789325 4.902380 24 C 8.808651 8.382628 6.024785 4.833240 4.740557 25 C 10.211013 9.655031 7.301666 6.185094 5.972336 26 C 11.292108 10.882315 8.499747 7.339221 7.180899 27 C 12.584741 12.072602 9.697719 8.585134 8.354434 28 C 12.902695 12.175458 9.859681 8.844167 8.507126 29 C 11.977336 11.100036 8.855486 7.920880 7.522292 30 C 10.613428 9.796984 7.528770 6.552888 6.197222 31 C 14.299126 13.510756 11.216164 10.236599 9.862473 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054633 4.431407 34 H 5.195349 5.483972 4.174866 2.766702 2.218418 35 H 7.450255 6.917081 6.345494 5.378435 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268306 9.315181 7.001914 5.728460 5.882162 38 H 11.217545 11.003627 8.618967 7.404100 7.349519 39 H 13.432452 13.013860 10.621769 9.482101 9.286592 40 H 12.407601 11.373436 9.224113 8.393348 7.923951 41 H 9.942220 8.981107 6.797815 5.919264 5.502423 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743266 4.084226 3.662960 2.647669 22 C 3.118370 4.179770 4.712348 4.634711 3.879837 23 C 4.785090 5.671167 6.420934 6.698373 6.157610 24 C 4.861534 5.630289 6.081311 6.237273 5.773988 25 C 6.106557 6.701504 6.967058 7.141626 6.827666 26 C 7.153992 7.720877 8.096378 8.395805 8.117429 27 C 8.358916 8.824515 9.067519 9.361469 9.173695 28 C 8.657158 9.037940 9.059087 9.245243 9.129713 29 C 7.821857 8.191391 8.071142 8.128342 8.010730 30 C 6.520583 6.991222 6.967469 7.001133 6.781831 31 C 10.016562 10.325624 10.263449 10.451408 10.405222 32 H 5.662575 6.310555 6.998018 6.627919 5.797520 33 H 5.513415 6.102369 5.985135 4.898266 3.913944 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397459 4.404461 3.726550 2.718502 37 H 5.621054 6.457000 7.293884 7.672466 7.171129 38 H 7.188968 7.816360 8.373324 8.753870 8.425435 39 H 9.205864 9.663586 9.977291 10.338642 10.160352 40 H 8.326046 8.617537 8.320668 8.282695 8.231473 41 H 5.995350 6.455482 6.288854 6.172833 5.936929 42 H 4.304846 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870081 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794622 29 C 6.478625 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050966 9.478680 10.911470 33 H 5.010433 6.458293 8.786859 8.609061 9.785833 34 H 2.952023 3.072488 4.321411 4.695958 6.030463 35 H 4.931565 5.375922 6.850070 6.427558 7.134180 36 H 1.084756 2.125644 4.475359 3.908034 4.940029 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143563 42 H 2.759910 4.148452 6.475073 6.207055 7.351574 43 H 3.058294 4.074054 6.035941 6.088359 7.362443 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247448 13.643394 12.776003 11.401619 33 H 11.073978 12.194326 12.174850 11.023101 9.775348 34 H 6.935536 8.212463 8.681200 7.985593 6.665573 35 H 8.198795 9.057188 8.981729 8.026029 7.048340 36 H 6.270958 7.330054 7.305125 6.205934 4.916745 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632120 9.740534 9.747885 8.641044 7.374948 43 H 8.488659 9.694651 9.918471 8.981539 7.667519 31 32 33 34 35 31 C 0.000000 32 H 15.054022 0.000000 33 H 13.461633 4.166459 0.000000 34 H 10.071429 5.609852 6.085948 0.000000 35 H 10.100421 8.019554 6.977652 4.187812 0.000000 36 H 8.619203 6.900443 4.881780 3.961064 5.186514 37 H 6.628317 9.737197 9.759495 5.031795 7.667876 38 H 4.579089 11.772754 11.295621 6.810897 8.526328 39 H 2.673642 14.052282 13.176612 8.979807 9.941837 40 H 2.673776 13.254801 11.196086 8.609007 8.220126 41 H 4.593491 10.782644 8.885077 6.286969 6.419660 42 H 11.050455 5.198708 2.576512 4.789809 6.249697 43 H 11.273990 4.796802 3.545865 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634300 2.242991 0.000000 39 H 8.333623 4.693493 2.450771 0.000000 40 H 6.514527 6.336643 4.950947 4.298020 0.000000 41 H 4.098031 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882464 10.717472 8.887545 43 H 3.194804 6.906396 8.552388 10.579251 9.395734 41 42 43 41 H 0.000000 42 H 6.536433 0.000000 43 H 7.011087 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202537 0.0637675 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4413130807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000020 -0.000012 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 760. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 0.000000245 -0.000000537 2 9 0.000000551 0.000001894 -0.000000511 3 9 0.000001190 -0.000000110 0.000000718 4 8 -0.000000425 0.000000019 -0.000000180 5 1 -0.000000380 0.000000124 -0.000000214 6 7 0.000000868 -0.000000218 0.000000625 7 7 -0.000000020 -0.000000219 0.000000045 8 7 0.000000448 -0.000000367 0.000000484 9 7 -0.000000118 -0.000000226 -0.000000157 10 7 -0.000000607 -0.000000600 -0.000000076 11 6 0.000000475 0.000000233 0.000000021 12 6 0.000000898 -0.000000371 0.000000363 13 6 0.000000214 -0.000000646 0.000000473 14 6 0.000000047 -0.000000169 0.000000138 15 6 0.000000356 0.000000368 0.000000118 16 6 0.000000448 0.000000891 -0.000000166 17 6 0.000000838 0.000001307 -0.000000158 18 6 0.000001165 0.000001197 0.000000059 19 6 0.000001646 0.000000888 0.000000386 20 6 0.000001284 0.000000157 0.000000489 21 6 0.000000078 -0.000000261 0.000000204 22 6 -0.000000347 -0.000000164 -0.000000237 23 6 -0.000001225 -0.000000018 -0.000000623 24 6 -0.000000764 -0.000000192 -0.000000184 25 6 -0.000000729 -0.000000213 -0.000000226 26 6 -0.000001205 -0.000000156 -0.000000457 27 6 -0.000001135 -0.000000244 -0.000000480 28 6 -0.000000658 -0.000000414 -0.000000174 29 6 -0.000000246 -0.000000542 0.000000093 30 6 -0.000000256 -0.000000362 0.000000065 31 6 -0.000000730 -0.000000525 -0.000000091 32 1 0.000000220 0.000000334 -0.000000002 33 1 0.000001240 -0.000000639 0.000000868 34 1 -0.000000091 0.000001010 -0.000000437 35 1 0.000001490 0.000001596 0.000000085 36 1 0.000000347 -0.000000578 0.000000374 37 1 -0.000001576 0.000000151 -0.000000801 38 1 -0.000001531 0.000000006 -0.000000753 39 1 -0.000001490 -0.000000162 -0.000000658 40 1 0.000000128 -0.000000668 0.000000331 41 1 0.000000083 -0.000000495 0.000000235 42 1 0.000000601 -0.000000846 0.000000619 43 1 -0.000000108 -0.000001015 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000059 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 Trust test= 0.00D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.82668579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20939 0.79061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 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0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000026 0.000004 NO Predicted change in Energy=-1.685557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734438 5.275621 7.319854 2 9 0 -1.123712 7.877764 3.771944 3 9 0 3.834756 9.718645 3.963116 4 8 0 3.139284 5.677173 4.877660 5 1 0 3.376054 5.429665 3.957823 6 7 0 5.317175 7.407695 0.969220 7 7 0 4.494006 6.002644 2.518430 8 7 0 4.996590 7.113331 3.109807 9 7 0 2.017302 7.547416 8.471934 10 7 0 -0.449364 9.374770 15.437106 11 6 0 4.706592 6.229372 1.236532 12 6 0 5.477587 7.936974 2.169241 13 6 0 4.934305 7.259653 4.554740 14 6 0 3.530825 6.986906 5.059493 15 6 0 2.381039 8.044352 4.920952 16 6 0 1.044949 7.519988 4.567165 17 6 0 0.091348 8.347372 4.105516 18 6 0 0.283917 9.777835 4.192985 19 6 0 1.559346 10.217586 4.182318 20 6 0 2.589790 9.395657 4.384937 21 6 0 3.040284 7.614710 6.291616 22 6 0 2.291242 6.927545 7.363599 23 6 0 1.091190 5.481710 8.896186 24 6 0 1.333752 6.743509 9.357613 25 6 0 0.942744 7.293564 10.668697 26 6 0 0.245998 6.522726 11.606140 27 6 0 -0.114166 7.052546 12.832152 28 6 0 0.220529 8.374471 13.142553 29 6 0 0.916264 9.154818 12.215228 30 6 0 1.271297 8.614224 10.991330 31 6 0 -0.150214 8.927970 14.412040 32 1 0 4.411147 5.520665 0.476188 33 1 0 5.924892 8.892577 2.399248 34 1 0 0.837911 6.466512 4.696107 35 1 0 -0.579240 10.398146 4.428310 36 1 0 3.647485 8.419852 6.691302 37 1 0 0.581978 4.666746 9.388052 38 1 0 -0.021290 5.496618 11.382642 39 1 0 -0.653713 6.447293 13.551176 40 1 0 1.175493 10.179280 12.456074 41 1 0 1.810160 9.212309 10.267616 42 1 0 5.279393 8.256015 4.810998 43 1 0 5.595637 6.521772 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744581 5.125976 4.313442 0.981540 0.000000 6 N 7.596861 7.039975 4.062200 4.797272 4.075818 7 N 5.585469 6.053605 4.041088 2.739922 1.910491 8 N 5.634121 6.203296 2.977525 2.938953 2.485960 9 N 2.562880 5.662597 5.324172 4.204219 5.168005 10 N 9.352100 11.780144 12.252525 11.749575 12.726807 11 C 6.837408 6.567949 4.513245 4.002398 3.132935 12 C 6.900927 6.793329 3.015167 4.232009 3.728547 13 C 4.671337 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959191 1.379047 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958760 16 C 3.617993 2.337407 3.603053 2.806887 3.189796 17 C 4.739976 1.344683 3.989208 4.125056 4.395921 18 C 5.670208 2.401868 3.558765 5.043544 5.340711 19 C 5.856433 3.583570 2.339762 4.857475 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237228 2.400650 3.214615 22 C 1.743788 5.046267 4.662184 2.909037 3.875534 23 C 1.714952 6.074926 7.057900 4.514581 5.441575 24 C 2.543167 6.206880 6.648838 4.946412 5.920719 25 C 3.989188 7.223347 7.694776 6.401064 7.377733 26 C 4.705632 8.067644 9.028228 7.372822 8.335994 27 C 6.079492 9.153554 10.067864 8.703478 9.673113 28 C 6.767466 9.479558 9.956480 9.170768 10.148324 29 C 6.299385 8.779602 8.771137 8.418772 9.386802 30 C 4.984025 7.641857 7.562199 7.035098 8.002602 31 C 8.196991 10.736028 11.210939 10.596833 11.574254 32 H 7.352590 6.859488 5.487616 4.584221 3.633384 33 H 7.406392 7.252376 2.738017 4.923511 4.573564 34 H 3.017620 2.587214 4.482714 2.439741 2.839416 35 H 6.320948 2.660751 4.490154 6.026352 6.368006 36 H 3.733767 5.619683 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095195 5.282462 6.154372 38 H 4.431440 8.050337 9.367175 7.234405 8.165438 39 H 6.775356 9.894470 11.080568 9.497883 10.454999 40 H 7.123134 9.273481 8.911464 9.030936 9.981061 41 H 4.918592 7.251371 6.640941 6.581443 7.521563 42 H 5.267240 6.497881 2.223773 3.351856 3.512671 43 H 4.666096 6.966666 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630580 6.149552 0.000000 10 N 15.698473 14.237287 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200644 14.602474 13 C 3.608941 2.433207 1.453658 4.892456 12.324102 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964112 3.795434 3.314839 3.603987 10.971357 16 C 5.586567 4.289014 4.231398 4.024107 11.127839 17 C 6.166734 5.234500 5.155162 4.838888 11.390911 18 C 6.429923 5.897547 5.521064 5.127260 11.275212 19 C 5.686894 5.398749 4.754085 5.073493 11.463660 20 C 4.801848 4.315371 3.553542 4.521867 11.462431 21 C 5.792666 4.353045 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309883 7.570371 7.251774 1.377656 6.860268 25 C 10.640889 8.983585 8.579218 2.458635 5.385824 26 C 11.817109 10.045026 9.752160 3.743095 4.826384 27 C 13.052002 11.345062 10.983967 4.878479 3.505833 28 C 13.232554 11.694450 11.182899 5.072188 2.591202 29 C 12.202177 10.805755 10.184568 4.219985 3.506254 30 C 10.875087 9.433782 8.845841 2.835835 4.827424 31 C 14.591538 13.099018 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195918 33 H 2.149227 3.226973 2.128933 7.345490 14.520653 34 H 5.902483 4.280710 4.497703 4.100754 11.201968 35 H 7.461622 6.978961 6.604418 5.587448 11.057023 36 H 6.046036 4.896157 4.044031 2.566961 9.704902 37 H 10.040499 8.017499 8.055491 3.346295 7.734353 38 H 11.857098 9.960835 9.809826 4.102908 5.626899 39 H 13.959924 12.182701 11.890825 5.843226 3.488354 40 H 12.521302 11.278900 10.552418 4.848579 3.489118 41 H 10.100295 8.806525 8.111306 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123714 43 H 4.151342 2.778082 2.083249 5.079797 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070788 3.611935 1.516220 0.000000 15 C 4.719884 4.143918 2.696115 1.568245 0.000000 16 C 5.115314 5.056896 3.898078 2.589621 1.478262 17 C 5.832450 5.738394 4.983891 3.819809 2.449376 18 C 6.394706 5.870138 5.300775 4.368356 2.816526 19 C 5.872705 4.960472 4.503156 3.885030 2.437971 20 C 4.941525 3.921280 3.176177 2.672575 1.468644 21 C 5.499965 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176819 3.871145 2.617058 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808651 8.382626 6.024780 4.833239 4.740565 25 C 10.211013 9.655027 7.301656 6.185093 5.972349 26 C 11.292109 10.882312 8.499737 7.339219 7.180911 27 C 12.584742 12.072598 9.697707 8.585132 8.354449 28 C 12.902695 12.175453 9.859667 8.844164 8.507144 29 C 11.977336 11.100030 8.855472 7.920878 7.522310 30 C 10.613428 9.796979 7.528757 6.552886 6.197239 31 C 14.299126 13.510750 11.216148 10.236596 9.862493 32 H 1.080591 3.137240 4.464567 4.891985 5.499660 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195342 5.483968 4.174865 2.766702 2.218417 35 H 7.450244 6.917074 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217546 11.003625 8.618959 7.404100 7.349529 39 H 13.432453 13.013856 10.621757 9.482099 9.286607 40 H 12.407600 11.373429 9.224097 8.393345 7.923971 41 H 9.942219 8.981102 6.797802 5.919261 5.502440 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647668 22 C 3.118377 4.179779 4.712356 4.634716 3.879837 23 C 4.785095 5.671175 6.420941 6.698376 6.157609 24 C 4.861554 5.630317 6.081338 6.237289 5.773996 25 C 6.106587 6.701548 6.967102 7.141654 6.827679 26 C 7.154022 7.720921 8.096422 8.395833 8.117443 27 C 8.358951 8.824568 9.067573 9.361504 9.173712 28 C 8.657198 9.038001 9.059151 9.245286 9.129735 29 C 7.821898 8.191452 8.071207 8.128387 8.010752 30 C 6.520619 6.991275 6.967525 7.001170 6.781850 31 C 10.016606 10.325691 10.263519 10.451455 10.405246 32 H 5.662567 6.310543 6.998007 6.627913 5.797519 33 H 5.513412 6.102363 5.985130 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718499 37 H 5.621057 6.457005 7.293887 7.672466 7.171127 38 H 7.188993 7.816397 8.373359 8.753892 8.425445 39 H 9.205899 9.663639 9.977344 10.338677 10.160369 40 H 8.326089 8.617603 8.320739 8.282744 8.231498 41 H 5.995385 6.455534 6.288909 6.172872 5.936948 42 H 4.304846 5.236589 5.258579 4.252264 2.951996 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331152 7.342324 9.050966 9.478681 10.911472 33 H 5.010433 6.458292 8.786859 8.609059 9.785828 34 H 2.952025 3.072496 4.321418 4.695979 6.030492 35 H 4.931570 5.375933 6.850080 6.427591 7.134234 36 H 1.084756 2.125643 4.475359 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148452 6.475073 6.207050 7.351563 43 H 3.058296 4.074053 6.035941 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247451 13.643397 12.776006 11.401621 33 H 11.073974 12.194320 12.174842 11.023093 9.775341 34 H 6.935566 8.212498 8.681239 7.985631 6.665607 35 H 8.198850 9.057257 8.981810 8.026112 7.048411 36 H 6.270952 7.330047 7.305116 6.205924 4.916736 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632110 9.740521 9.747869 8.641028 7.374934 43 H 8.488642 9.694629 9.918445 8.981513 7.667496 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071471 5.609844 6.085945 0.000000 35 H 10.100512 8.019541 6.977647 4.187812 0.000000 36 H 8.619193 6.900442 4.881780 3.961066 5.186520 37 H 6.628317 9.737198 9.759495 5.031799 7.667881 38 H 4.579089 11.772757 11.295618 6.810923 8.526372 39 H 2.673641 14.052286 13.176606 8.979842 9.941904 40 H 2.673776 13.254803 11.196077 8.609047 8.220218 41 H 4.593491 10.782645 8.885070 6.287001 6.419730 42 H 11.050437 5.198708 2.576512 4.789810 6.249700 43 H 11.273961 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634296 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098021 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476495 8.882456 10.717459 8.887527 43 H 3.194806 6.906398 8.552374 10.579229 9.395705 41 42 43 41 H 0.000000 42 H 6.536419 0.000000 43 H 7.011065 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405773857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000025 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1155 225. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000974 -0.000000046 -0.000000484 2 9 0.000000687 0.000001933 -0.000000406 3 9 0.000001336 -0.000000116 0.000000641 4 8 -0.000000462 0.000000013 -0.000000247 5 1 -0.000000375 0.000000094 -0.000000192 6 7 0.000000882 -0.000000008 0.000000313 7 7 0.000000156 0.000000027 0.000000063 8 7 0.000000360 -0.000000416 0.000000250 9 7 -0.000000436 -0.000000247 0.000000007 10 7 -0.000000708 -0.000000627 -0.000000203 11 6 0.000000254 -0.000000045 0.000000294 12 6 0.000000952 -0.000000503 0.000000814 13 6 0.000000303 -0.000000657 0.000000344 14 6 0.000000009 -0.000000325 0.000000012 15 6 0.000000736 0.000000343 0.000000152 16 6 0.000000266 0.000000897 -0.000000245 17 6 0.000000596 0.000001426 -0.000000253 18 6 0.000001390 0.000001269 0.000000186 19 6 0.000001474 0.000000674 0.000000427 20 6 0.000001019 0.000000468 0.000000319 21 6 0.000000153 -0.000000226 0.000000145 22 6 -0.000000323 -0.000000084 -0.000000000 23 6 -0.000001071 0.000000092 -0.000000540 24 6 -0.000000701 -0.000000109 -0.000000361 25 6 -0.000000689 -0.000000254 -0.000000262 26 6 -0.000001137 -0.000000139 -0.000000547 27 6 -0.000001176 -0.000000197 -0.000000456 28 6 -0.000000738 -0.000000437 -0.000000158 29 6 -0.000000242 -0.000000501 0.000000098 30 6 -0.000000239 -0.000000476 0.000000045 31 6 -0.000000628 -0.000000473 -0.000000005 32 1 0.000000196 0.000000361 -0.000000075 33 1 0.000001242 -0.000000616 0.000000841 34 1 -0.000000099 0.000000869 -0.000000416 35 1 0.000001535 0.000001562 0.000000143 36 1 0.000000390 -0.000000531 0.000000423 37 1 -0.000001559 0.000000155 -0.000000829 38 1 -0.000001551 -0.000000002 -0.000000743 39 1 -0.000001534 -0.000000158 -0.000000679 40 1 0.000000119 -0.000000659 0.000000325 41 1 0.000000107 -0.000000500 0.000000264 42 1 0.000000595 -0.000000838 0.000000632 43 1 -0.000000116 -0.000000990 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000077 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 8.64D-12 DEPred=-1.69D-11 R=-5.13D-01 Trust test=-5.13D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.59809487D-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: 0.67881 0.32119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45496 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 -0.00000 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0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.396801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734509 5.275590 7.319876 2 9 0 -1.123715 7.877824 3.772050 3 9 0 3.834784 9.718634 3.963118 4 8 0 3.139279 5.677163 4.877645 5 1 0 3.376035 5.429662 3.957802 6 7 0 5.317132 7.407697 0.969188 7 7 0 4.493970 6.002641 2.518397 8 7 0 4.996575 7.113317 3.109777 9 7 0 2.017330 7.547402 8.471935 10 7 0 -0.449483 9.374808 15.437041 11 6 0 4.706539 6.229378 1.236499 12 6 0 5.477569 7.936962 2.169212 13 6 0 4.934315 7.259625 4.554713 14 6 0 3.530839 6.986890 5.059486 15 6 0 2.381066 8.044353 4.920975 16 6 0 1.044961 7.520010 4.567213 17 6 0 0.091359 8.347412 4.105596 18 6 0 0.283951 9.777872 4.193077 19 6 0 1.559386 10.217604 4.182381 20 6 0 2.589824 9.395660 4.384967 21 6 0 3.040329 7.614687 6.291624 22 6 0 2.291288 6.927523 7.363608 23 6 0 1.091249 5.481684 8.896202 24 6 0 1.333786 6.743492 9.357616 25 6 0 0.942751 7.293557 10.668689 26 6 0 0.246042 6.522706 11.606149 27 6 0 -0.114153 7.052538 12.832147 28 6 0 0.220474 8.374487 13.142516 29 6 0 0.916174 9.154846 12.215176 30 6 0 1.271238 8.614241 10.991292 31 6 0 -0.150303 8.927999 14.411988 32 1 0 4.411074 5.520683 0.476152 33 1 0 5.924889 8.892558 2.399222 34 1 0 0.837912 6.466536 4.696150 35 1 0 -0.579190 10.398192 4.428432 36 1 0 3.647548 8.419816 6.691308 37 1 0 0.582042 4.666719 9.388070 38 1 0 -0.021191 5.496578 11.382675 39 1 0 -0.653672 6.447274 13.551183 40 1 0 1.175350 10.179327 12.455998 41 1 0 1.810073 9.212336 10.267566 42 1 0 5.279418 8.255981 4.810974 43 1 0 5.595646 6.521733 5.015314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246727 0.000000 3 F 5.951438 5.292618 0.000000 4 O 2.845898 4.923248 4.201615 0.000000 5 H 3.744581 5.125988 4.313439 0.981540 0.000000 6 N 7.596861 7.039998 4.062192 4.797272 4.075818 7 N 5.585466 6.053622 4.041082 2.739922 1.910489 8 N 5.634115 6.203308 2.977520 2.938952 2.485959 9 N 2.562880 5.662532 5.324173 4.204222 5.168007 10 N 9.352100 11.779965 12.252513 11.749581 12.726810 11 C 6.837408 6.567972 4.513237 4.002398 3.132935 12 C 6.900923 6.793346 3.015161 4.232009 3.728546 13 C 4.671325 6.139582 2.757839 2.414668 2.476551 14 C 3.356294 4.910818 2.959194 1.379046 1.913800 15 C 3.720055 3.692053 2.415368 2.486031 2.958762 16 C 3.618017 2.337408 3.603053 2.806888 3.189803 17 C 4.740003 1.344683 3.989208 4.125058 4.395930 18 C 5.670232 2.401868 3.558765 5.043545 5.340718 19 C 5.856453 3.583570 2.339762 4.857475 5.125918 20 C 5.130324 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874091 3.237235 2.400651 3.214616 22 C 1.743788 5.046247 4.662190 2.909038 3.875536 23 C 1.714952 6.074907 7.057906 4.514581 5.441576 24 C 2.543168 6.206817 6.648840 4.946414 5.920720 25 C 3.989188 7.223247 7.694773 6.401067 7.377735 26 C 4.705631 8.067571 9.028230 7.372824 8.335995 27 C 6.079492 9.153452 10.067862 8.703481 9.673114 28 C 6.767467 9.479408 9.956472 9.170773 10.148327 29 C 6.299385 8.779425 8.771123 8.418779 9.386806 30 C 4.984025 7.641700 7.562188 7.035104 8.002606 31 C 8.196991 10.735860 11.210928 10.596839 11.574257 32 H 7.352593 6.859515 5.487608 4.584221 3.633384 33 H 7.406387 7.252390 2.738012 4.923511 4.573563 34 H 3.017644 2.587214 4.482713 2.439742 2.839425 35 H 6.320974 2.660752 4.490154 6.026352 6.368013 36 H 3.733761 5.619678 3.027376 3.327140 4.060394 37 H 2.444654 6.690328 8.095201 5.282461 6.154372 38 H 4.431440 8.050312 9.367184 7.234405 8.165438 39 H 6.775355 9.894385 11.080569 9.497885 10.455000 40 H 7.123134 9.273272 8.911444 9.030943 9.981065 41 H 4.918593 7.251191 6.640923 6.581451 7.521568 42 H 5.267228 6.497883 2.223776 3.351856 3.512669 43 H 4.666075 6.966671 3.798411 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630584 6.149558 0.000000 10 N 15.698476 14.237296 13.665114 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200648 14.602488 13 C 3.608941 2.433207 1.453658 4.892468 12.324137 14 C 4.483130 2.890242 2.442484 3.774876 11.368323 15 C 4.964115 3.795435 3.314839 3.603967 10.971316 16 C 5.586577 4.289023 4.231403 4.024065 11.127749 17 C 6.166751 5.234513 5.155171 4.838832 11.390773 18 C 6.429938 5.897557 5.521070 5.127205 11.275066 19 C 5.686901 5.398753 4.754088 5.073457 11.463561 20 C 4.801849 4.315372 3.553541 4.521848 11.462380 21 C 5.792668 4.353046 3.768610 2.409317 9.945626 22 C 7.090480 5.402155 5.044619 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570373 7.251779 1.377656 6.860268 25 C 10.640891 8.983590 8.579227 2.458635 5.385824 26 C 11.817110 10.045028 9.752165 3.743095 4.826383 27 C 13.052003 11.345066 10.983976 4.878480 3.505832 28 C 13.232556 11.694458 11.182914 5.072189 2.591202 29 C 12.202180 10.805764 10.184586 4.219985 3.506254 30 C 10.875089 9.433791 8.845857 2.835835 4.827425 31 C 14.591540 13.099027 12.550833 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195910 33 H 2.149227 3.226972 2.128932 7.345495 14.520672 34 H 5.902494 4.280720 4.497709 4.100713 11.201882 35 H 7.461638 6.978972 6.604424 5.587382 11.056836 36 H 6.046036 4.896157 4.044031 2.566972 9.704922 37 H 10.040498 8.017498 8.055489 3.346295 7.734352 38 H 11.857098 9.960834 9.809825 4.102908 5.626898 39 H 13.959925 12.182704 11.890831 5.843226 3.488354 40 H 12.521305 11.278912 10.552442 4.848579 3.489119 41 H 10.100298 8.806536 8.111327 2.457490 5.644064 42 H 3.934505 3.309136 2.068756 4.954385 12.123752 43 H 4.151341 2.778083 2.083250 5.079820 12.381277 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143919 2.696113 1.568245 0.000000 16 C 5.115324 5.056904 3.898080 2.589621 1.478262 17 C 5.832467 5.738406 4.983894 3.819810 2.449376 18 C 6.394720 5.870149 5.300777 4.368355 2.816525 19 C 5.872712 4.960478 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871147 2.617058 2.687345 23 C 8.502965 8.397654 6.064549 4.789325 4.902380 24 C 8.808651 8.382630 6.024789 4.833241 4.740551 25 C 10.211013 9.655033 7.301674 6.185096 5.972325 26 C 11.292109 10.882315 8.499747 7.339220 7.180897 27 C 12.584742 12.072604 9.697723 8.585135 8.354428 28 C 12.902695 12.175463 9.859695 8.844169 8.507108 29 C 11.977336 11.100043 8.855508 7.920884 7.522265 30 C 10.613428 9.796991 7.528789 6.552892 6.197196 31 C 14.299126 13.510762 11.216180 10.236602 9.862454 32 H 1.080591 3.137239 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431407 34 H 5.195354 5.483976 4.174866 2.766701 2.218417 35 H 7.450260 6.917085 6.345494 5.378434 3.813958 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268306 9.315181 7.001913 5.728459 5.882163 38 H 11.217546 11.003625 8.618959 7.404099 7.349528 39 H 13.432453 13.013860 10.621769 9.482101 9.286591 40 H 12.407600 11.373445 9.224141 8.393353 7.923915 41 H 9.942220 8.981117 6.797843 5.919269 5.502386 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892997 3.180742 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638948 3.743264 4.084224 3.662960 2.647670 22 C 3.118364 4.179762 4.712341 4.634708 3.879836 23 C 4.785087 5.671162 6.420930 6.698372 6.157611 24 C 4.861518 5.630267 6.081290 6.237260 5.773982 25 C 6.106532 6.701468 6.967022 7.141602 6.827653 26 C 7.153985 7.720866 8.096368 8.395801 8.117428 27 C 8.358900 8.824490 9.067495 9.361454 9.173689 28 C 8.657120 9.037883 9.059028 9.245204 9.129693 29 C 7.821803 8.191310 8.071056 8.128282 8.010697 30 C 6.520531 6.991146 6.967389 7.001076 6.781800 31 C 10.016521 10.325561 10.263382 10.451363 10.405199 32 H 5.662580 6.310562 6.998023 6.627920 5.797520 33 H 5.513417 6.102373 5.985138 4.898267 3.913944 34 H 1.081343 2.108030 3.394835 3.854218 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477770 4.397457 4.404459 3.726550 2.718503 37 H 5.621052 6.456996 7.293881 7.672465 7.171130 38 H 7.188983 7.816381 8.373346 8.753887 8.425447 39 H 9.205858 9.663576 9.977283 10.338639 10.160352 40 H 8.325977 8.617434 8.320554 8.282613 8.231428 41 H 5.995280 6.455381 6.288744 6.172753 5.936884 42 H 4.304845 5.236589 5.258577 4.252262 2.951994 43 H 4.680394 5.870082 6.284316 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478626 5.512678 4.953621 3.762269 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822995 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342325 9.050967 9.478680 10.911469 33 H 5.010432 6.458293 8.786858 8.609063 9.785836 34 H 2.952021 3.072481 4.321405 4.695941 6.030438 35 H 4.931562 5.375914 6.850065 6.427532 7.134135 36 H 1.084756 2.125645 4.475359 3.908037 4.940035 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932174 6.144264 5.894665 4.629258 3.402388 41 H 4.458041 3.726247 4.039197 2.673958 2.143563 42 H 2.759909 4.148452 6.475072 6.207060 7.351582 43 H 3.058294 4.074056 6.035941 6.088368 7.362458 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925954 13.247448 13.643391 12.775999 11.401616 33 H 11.073979 12.194328 12.174856 11.023111 9.775356 34 H 6.935528 8.212446 8.681164 7.985542 6.665525 35 H 8.198782 9.057157 8.981655 8.025921 7.048241 36 H 6.270959 7.330058 7.305134 6.205947 4.916758 37 H 2.911607 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632121 9.740539 9.747900 8.641068 7.374970 43 H 8.488661 9.694660 9.918498 8.981579 7.667555 31 32 33 34 35 31 C 0.000000 32 H 15.054019 0.000000 33 H 13.461641 4.166458 0.000000 34 H 10.071389 5.609858 6.085950 0.000000 35 H 10.100337 8.019560 6.977655 4.187812 0.000000 36 H 8.619212 6.900443 4.881780 3.961062 5.186511 37 H 6.628317 9.737198 9.759494 5.031791 7.667872 38 H 4.579089 11.772757 11.295618 6.810910 8.526353 39 H 2.673642 14.052283 13.176612 8.979799 9.941825 40 H 2.673776 13.254795 11.196099 8.608944 8.219984 41 H 4.593491 10.782639 8.885089 6.286906 6.419527 42 H 11.050473 5.198708 2.576512 4.789809 6.249695 43 H 11.274020 4.796802 3.545864 4.768747 7.314367 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634297 2.242991 0.000000 39 H 8.333624 4.693493 2.450771 0.000000 40 H 6.514544 6.336643 4.950947 4.298020 0.000000 41 H 4.098051 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882455 10.717472 8.887577 43 H 3.194803 6.906395 8.552374 10.579252 9.395786 41 42 43 41 H 0.000000 42 H 6.536464 0.000000 43 H 7.011139 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202548 0.0637677 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4420540522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000015 0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3324 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2021 711. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000944 0.000000117 -0.000000555 2 9 0.000000599 0.000001923 -0.000000502 3 9 0.000001372 -0.000000107 0.000000639 4 8 -0.000000402 -0.000000047 -0.000000207 5 1 -0.000000422 0.000000034 -0.000000266 6 7 0.000000874 -0.000000224 0.000000601 7 7 0.000000002 -0.000000075 0.000000107 8 7 0.000000531 -0.000000451 0.000000523 9 7 -0.000000171 -0.000000248 0.000000061 10 7 -0.000000673 -0.000000471 0.000000197 11 6 0.000000444 0.000000120 -0.000000043 12 6 0.000000818 -0.000000284 0.000000487 13 6 0.000000238 -0.000000603 0.000000322 14 6 0.000000168 -0.000000033 0.000000192 15 6 0.000000315 0.000000170 0.000000142 16 6 0.000000385 0.000000859 -0.000000195 17 6 0.000000828 0.000001317 -0.000000131 18 6 0.000001256 0.000001335 0.000000044 19 6 0.000001442 0.000000814 0.000000417 20 6 0.000001190 0.000000263 0.000000549 21 6 0.000000108 -0.000000188 0.000000073 22 6 -0.000000480 -0.000000187 -0.000000153 23 6 -0.000001260 0.000000040 -0.000000584 24 6 -0.000000716 -0.000000105 -0.000000325 25 6 -0.000000749 -0.000000239 -0.000000264 26 6 -0.000001216 -0.000000127 -0.000000493 27 6 -0.000001191 -0.000000293 -0.000000493 28 6 -0.000000639 -0.000000354 -0.000000149 29 6 -0.000000212 -0.000000543 0.000000083 30 6 -0.000000234 -0.000000396 0.000000060 31 6 -0.000000672 -0.000000682 -0.000000374 32 1 0.000000207 0.000000306 -0.000000010 33 1 0.000001265 -0.000000649 0.000000867 34 1 -0.000000082 0.000001024 -0.000000440 35 1 0.000001514 0.000001537 0.000000073 36 1 0.000000366 -0.000000552 0.000000397 37 1 -0.000001533 0.000000164 -0.000000811 38 1 -0.000001545 0.000000042 -0.000000757 39 1 -0.000001523 -0.000000136 -0.000000664 40 1 0.000000166 -0.000000688 0.000000361 41 1 0.000000119 -0.000000529 0.000000260 42 1 0.000000613 -0.000000836 0.000000638 43 1 -0.000000154 -0.000001014 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000053 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.41D-11 DEPred=-5.40D-11 R=-4.47D-01 Trust test=-4.47D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.67008838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61988 0.38012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45496 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-0.00000 -0.00000 -0.00001 -0.00001 0.00015 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 0.00000 -0.00000 -0.00001 -0.00001 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00000 0.00001 3.14129 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.470185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734509 5.275597 7.319877 2 9 0 -1.123722 7.877777 3.772028 3 9 0 3.834756 9.718640 3.963101 4 8 0 3.139293 5.677168 4.877653 5 1 0 3.376052 5.429664 3.957812 6 7 0 5.317146 7.407699 0.969195 7 7 0 4.493986 6.002648 2.518409 8 7 0 4.996581 7.113331 3.109784 9 7 0 2.017321 7.547410 8.471933 10 7 0 -0.449445 9.374797 15.437061 11 6 0 4.706560 6.229378 1.236510 12 6 0 5.477574 7.936974 2.169216 13 6 0 4.934312 7.259648 4.554718 14 6 0 3.530838 6.986900 5.059487 15 6 0 2.381054 8.044350 4.920967 16 6 0 1.044956 7.519991 4.567202 17 6 0 0.091347 8.347380 4.105577 18 6 0 0.283922 9.777843 4.193052 19 6 0 1.559352 10.217588 4.182359 20 6 0 2.589798 9.395656 4.384952 21 6 0 3.040316 7.614699 6.291620 22 6 0 2.291280 6.927532 7.363606 23 6 0 1.091249 5.481690 8.896203 24 6 0 1.333781 6.743499 9.357616 25 6 0 0.942750 7.293561 10.668691 26 6 0 0.245977 6.522733 11.606121 27 6 0 -0.114209 7.052561 12.832124 28 6 0 0.220491 8.374483 13.142527 29 6 0 0.916253 9.154821 12.215214 30 6 0 1.271308 8.614220 10.991326 31 6 0 -0.150275 8.927990 14.412004 32 1 0 4.411104 5.520675 0.476167 33 1 0 5.924886 8.892573 2.399222 34 1 0 0.837918 6.466515 4.696143 35 1 0 -0.579227 10.398154 4.428401 36 1 0 3.647525 8.419836 6.691303 37 1 0 0.582052 4.666721 9.388075 38 1 0 -0.021319 5.496628 11.382619 39 1 0 -0.653778 6.447315 13.551137 40 1 0 1.175486 10.179282 12.456062 41 1 0 1.810191 9.212298 10.267622 42 1 0 5.279403 8.256009 4.810975 43 1 0 5.595650 6.521766 5.015328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246718 0.000000 3 F 5.951438 5.292616 0.000000 4 O 2.845898 4.923249 4.201615 0.000000 5 H 3.744580 5.125987 4.313439 0.981540 0.000000 6 N 7.596862 7.040002 4.062192 4.797273 4.075819 7 N 5.585464 6.053620 4.041079 2.739920 1.910489 8 N 5.634116 6.203310 2.977520 2.938952 2.485960 9 N 2.562880 5.662544 5.324178 4.204221 5.168007 10 N 9.352100 11.780013 12.252524 11.749579 12.726809 11 C 6.837407 6.567973 4.513235 4.002397 3.132934 12 C 6.900925 6.793350 3.015163 4.232010 3.728548 13 C 4.671328 6.139582 2.757839 2.414668 2.476553 14 C 3.356295 4.910818 2.959194 1.379047 1.913801 15 C 3.720051 3.692053 2.415368 2.486032 2.958762 16 C 3.618011 2.337408 3.603052 2.806889 3.189802 17 C 4.739995 1.344683 3.989206 4.125059 4.395929 18 C 5.670225 2.401868 3.558764 5.043546 5.340718 19 C 5.856447 3.583569 2.339762 4.857475 5.125918 20 C 5.130321 4.058308 1.353586 3.791023 4.065678 21 C 2.869467 4.874091 3.237237 2.400652 3.214617 22 C 1.743788 5.046250 4.662192 2.909038 3.875536 23 C 1.714952 6.074907 7.057908 4.514581 5.441575 24 C 2.543168 6.206826 6.648844 4.946413 5.920720 25 C 3.989188 7.223266 7.694780 6.401066 7.377735 26 C 4.705632 8.067542 9.028228 7.372825 8.335995 27 C 6.079492 9.153438 10.067863 8.703481 9.673114 28 C 6.767466 9.479445 9.956481 9.170772 10.148326 29 C 6.299385 8.779506 8.771141 8.418776 9.386805 30 C 4.984025 7.641778 7.562205 7.035101 8.002604 31 C 8.196991 10.735904 11.210939 10.596837 11.574256 32 H 7.352591 6.859514 5.487604 4.584220 3.633382 33 H 7.406390 7.252398 2.738019 4.923513 4.573565 34 H 3.017638 2.587214 4.482712 2.439742 2.839423 35 H 6.320965 2.660752 4.490154 6.026353 6.368013 36 H 3.733762 5.619678 3.027380 3.327140 4.060395 37 H 2.444654 6.690331 8.095203 5.282461 6.154371 38 H 4.431440 8.050234 9.367174 7.234407 8.165438 39 H 6.775355 9.894344 11.080565 9.497886 10.455000 40 H 7.123134 9.273388 8.911470 9.030939 9.981064 41 H 4.918592 7.251312 6.640951 6.581445 7.521565 42 H 5.267231 6.497882 2.223776 3.351856 3.512671 43 H 4.666079 6.966671 3.798411 2.601151 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197527 6.630582 6.149557 0.000000 10 N 15.698477 14.237292 13.665108 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200649 14.602486 13 C 3.608941 2.433207 1.453658 4.892465 12.324126 14 C 4.483131 2.890240 2.442485 3.774876 11.368321 15 C 4.964118 3.795434 3.314840 3.603971 10.971328 16 C 5.586580 4.289020 4.231404 4.024074 11.127774 17 C 6.166756 5.234511 5.155173 4.838842 11.390810 18 C 6.429944 5.897556 5.521073 5.127214 11.275106 19 C 5.686908 5.398752 4.754090 5.073463 11.463589 20 C 4.801853 4.315370 3.553543 4.521853 11.462397 21 C 5.792669 4.353044 3.768610 2.409317 9.945625 22 C 7.090481 5.402154 5.044619 1.299112 8.870251 23 C 9.187228 7.247501 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251778 1.377656 6.860268 25 C 10.640892 8.983587 8.579225 2.458635 5.385824 26 C 11.817111 10.045028 9.752168 3.743095 4.826384 27 C 13.052005 11.345065 10.983977 4.878479 3.505833 28 C 13.232557 11.694454 11.182910 5.072188 2.591202 29 C 12.202182 10.805758 10.184577 4.219985 3.506254 30 C 10.875091 9.433785 8.845848 2.835835 4.827424 31 C 14.591542 13.099023 12.550828 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588954 16.195912 33 H 2.149227 3.226972 2.128932 7.345498 14.520671 34 H 5.902496 4.280716 4.497709 4.100722 11.201907 35 H 7.461645 6.978971 6.604426 5.587392 11.056884 36 H 6.046038 4.896156 4.044031 2.566970 9.704916 37 H 10.040499 8.017496 8.055489 3.346295 7.734352 38 H 11.857099 9.960836 9.809834 4.102908 5.626899 39 H 13.959926 12.182705 11.890836 5.843226 3.488354 40 H 12.521308 11.278904 10.552428 4.848579 3.489119 41 H 10.100300 8.806527 8.111312 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954382 12.123741 43 H 4.151341 2.778085 2.083250 5.079813 12.381255 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143923 2.696113 1.568245 0.000000 16 C 5.115324 5.056908 3.898080 2.589622 1.478262 17 C 5.832468 5.738412 4.983894 3.819810 2.449377 18 C 6.394722 5.870156 5.300777 4.368356 2.816526 19 C 5.872714 4.960485 4.503156 3.885029 2.437970 20 C 4.941527 3.921286 3.176176 2.672575 1.468644 21 C 5.499966 4.799824 2.594246 1.467274 1.580480 22 C 6.622862 6.176822 3.871146 2.617058 2.687346 23 C 8.502965 8.397655 6.064549 4.789325 4.902379 24 C 8.808651 8.382631 6.024787 4.833240 4.740553 25 C 10.211013 9.655034 7.301669 6.185095 5.972330 26 C 11.292108 10.882319 8.499754 7.339222 7.180888 27 C 12.584741 12.072607 9.697726 8.585136 8.354423 28 C 12.902695 12.175463 9.859687 8.844168 8.507118 29 C 11.977337 11.100040 8.855488 7.920881 7.522289 30 C 10.613429 9.796988 7.528770 6.552889 6.197221 31 C 14.299126 13.510761 11.216170 10.236600 9.862466 32 H 1.080591 3.137240 4.464567 4.891985 5.499663 33 H 3.151004 1.079890 2.879904 4.054635 4.431414 34 H 5.195353 5.483978 4.174866 2.766702 2.218418 35 H 7.450263 6.917092 6.345494 5.378434 3.813958 36 H 5.972808 4.902194 2.750791 2.174798 2.208853 37 H 9.268305 9.315182 7.001913 5.728459 5.882163 38 H 11.217544 11.003632 8.618976 7.404102 7.349505 39 H 13.432452 13.013865 10.621779 9.482103 9.286579 40 H 12.407602 11.373439 9.224114 8.393349 7.923951 41 H 9.942221 8.981110 6.797812 5.919264 5.502427 42 H 4.148757 2.668323 1.085123 2.174828 2.908148 43 H 3.892998 3.180740 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446016 0.000000 19 C 2.773038 2.378784 1.349152 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638948 3.743264 4.084224 3.662959 2.647670 22 C 3.118366 4.179764 4.712343 4.634708 3.879836 23 C 4.785087 5.671162 6.420930 6.698371 6.157611 24 C 4.861524 5.630274 6.081297 6.237264 5.773985 25 C 6.106544 6.701483 6.967037 7.141612 6.827660 26 C 7.153969 7.720842 8.096343 8.395782 8.117418 27 C 8.358892 8.824478 9.067482 9.361444 9.173683 28 C 8.657141 9.037913 9.059059 9.245225 9.129706 29 C 7.821849 8.191376 8.071127 8.128334 8.010728 30 C 6.520578 6.991212 6.967459 7.001128 6.781831 31 C 10.016544 10.325595 10.263419 10.451388 10.405214 32 H 5.662578 6.310561 6.998024 6.627921 5.797520 33 H 5.513424 6.102382 5.985148 4.898278 3.913952 34 H 1.081343 2.108029 3.394835 3.854217 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477771 4.397457 4.404460 3.726550 2.718504 37 H 5.621054 6.456998 7.293882 7.672465 7.171131 38 H 7.188939 7.816317 8.373282 8.753841 8.425420 39 H 9.205836 9.663542 9.977247 10.338612 10.160337 40 H 8.326042 8.617530 8.320660 8.282692 8.231475 41 H 5.995354 6.455486 6.288858 6.172839 5.936936 42 H 4.304845 5.236588 5.258577 4.252261 2.951993 43 H 4.680394 5.870082 6.284316 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588327 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283215 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794622 29 C 6.478625 5.512678 4.953620 3.762269 2.420067 30 C 5.120124 4.128633 3.772891 2.484453 1.398636 31 C 8.822995 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342324 9.050965 9.478679 10.911469 33 H 5.010436 6.458296 8.786861 8.609066 9.785838 34 H 2.952022 3.072484 4.321407 4.695948 6.030450 35 H 4.931561 5.375914 6.850063 6.427539 7.134152 36 H 1.084756 2.125644 4.475359 3.908036 4.940032 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650133 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039196 2.673957 2.143562 42 H 2.759909 4.148452 6.475073 6.207058 7.351578 43 H 3.058293 4.074054 6.035940 6.088363 7.362449 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925950 13.247445 13.643392 12.776002 11.401619 33 H 11.073985 12.194333 12.174857 11.023106 9.775353 34 H 6.935514 8.212441 8.681184 7.985584 6.665568 35 H 8.198751 9.057140 8.981691 8.026007 7.048325 36 H 6.270962 7.330059 7.305129 6.205936 4.916746 37 H 2.911607 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632128 9.740543 9.747891 8.641047 7.374949 43 H 8.488672 9.694665 9.918480 8.981542 7.667519 31 32 33 34 35 31 C 0.000000 32 H 15.054021 0.000000 33 H 13.461640 4.166459 0.000000 34 H 10.071412 5.609855 6.085955 0.000000 35 H 10.100381 8.019561 6.977666 4.187812 0.000000 36 H 8.619207 6.900443 4.881784 3.961063 5.186511 37 H 6.628317 9.737196 9.759497 5.031794 7.667872 38 H 4.579088 11.772751 11.295628 6.810869 8.526275 39 H 2.673641 14.052279 13.176620 8.979780 9.941780 40 H 2.673776 13.254801 11.196091 8.609004 8.220113 41 H 4.593491 10.782645 8.885080 6.286972 6.419662 42 H 11.050462 5.198708 2.576512 4.789808 6.249695 43 H 11.274000 4.796803 3.545861 4.768747 7.314367 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634305 2.242991 0.000000 39 H 8.333629 4.693493 2.450771 0.000000 40 H 6.514528 6.336643 4.950947 4.298020 0.000000 41 H 4.098030 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882474 10.717483 8.887546 43 H 3.194801 6.906394 8.552406 10.579269 9.395733 41 42 43 41 H 0.000000 42 H 6.536430 0.000000 43 H 7.011081 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202541 0.0637676 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4415634130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000039 -0.000034 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1959. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1959. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1155 225. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001031 0.000000155 -0.000000553 2 9 0.000000604 0.000001892 -0.000000496 3 9 0.000001269 -0.000000079 0.000000747 4 8 -0.000000466 0.000000003 -0.000000133 5 1 -0.000000363 0.000000205 -0.000000204 6 7 0.000000882 -0.000000143 0.000000521 7 7 0.000000055 -0.000000206 0.000000075 8 7 0.000000402 -0.000000435 0.000000319 9 7 -0.000000288 -0.000000239 -0.000000082 10 7 -0.000000604 -0.000000651 -0.000000157 11 6 0.000000431 0.000000224 0.000000170 12 6 0.000000876 -0.000000393 0.000000486 13 6 0.000000212 -0.000000733 0.000000422 14 6 0.000000175 -0.000000111 0.000000086 15 6 0.000000367 0.000000225 0.000000079 16 6 0.000000372 0.000000906 -0.000000192 17 6 0.000000803 0.000001440 -0.000000186 18 6 0.000001305 0.000001168 0.000000169 19 6 0.000001591 0.000000725 0.000000430 20 6 0.000001110 0.000000339 0.000000309 21 6 0.000000065 -0.000000275 0.000000210 22 6 -0.000000257 -0.000000172 -0.000000107 23 6 -0.000001210 0.000000031 -0.000000577 24 6 -0.000000660 -0.000000144 -0.000000260 25 6 -0.000000727 -0.000000232 -0.000000243 26 6 -0.000001207 -0.000000131 -0.000000498 27 6 -0.000001151 -0.000000262 -0.000000498 28 6 -0.000000663 -0.000000436 -0.000000163 29 6 -0.000000216 -0.000000534 0.000000075 30 6 -0.000000250 -0.000000404 0.000000058 31 6 -0.000000743 -0.000000439 -0.000000002 32 1 0.000000224 0.000000342 -0.000000014 33 1 0.000001250 -0.000000630 0.000000845 34 1 -0.000000098 0.000000943 -0.000000419 35 1 0.000001496 0.000001602 0.000000065 36 1 0.000000348 -0.000000544 0.000000370 37 1 -0.000001567 0.000000149 -0.000000814 38 1 -0.000001541 0.000000001 -0.000000749 39 1 -0.000001507 -0.000000164 -0.000000659 40 1 0.000000133 -0.000000656 0.000000337 41 1 0.000000090 -0.000000497 0.000000250 42 1 0.000000604 -0.000000836 0.000000630 43 1 -0.000000118 -0.000001006 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000038 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.82D-11 DEPred=-2.47D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.75069483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39133 0.60867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77534 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.765728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734437 5.275621 7.319854 2 9 0 -1.123712 7.877769 3.771947 3 9 0 3.834758 9.718644 3.963114 4 8 0 3.139283 5.677172 4.877660 5 1 0 3.376052 5.429666 3.957822 6 7 0 5.317175 7.407694 0.969220 7 7 0 4.494003 6.002644 2.518429 8 7 0 4.996590 7.113330 3.109806 9 7 0 2.017303 7.547416 8.471934 10 7 0 -0.449367 9.374771 15.437104 11 6 0 4.706590 6.229372 1.236531 12 6 0 5.477589 7.936972 2.169240 13 6 0 4.934306 7.259651 4.554739 14 6 0 3.530825 6.986906 5.059493 15 6 0 2.381040 8.044352 4.920952 16 6 0 1.044950 7.519990 4.567166 17 6 0 0.091349 8.347375 4.105518 18 6 0 0.283919 9.777838 4.192990 19 6 0 1.559349 10.217587 4.182322 20 6 0 2.589792 9.395658 4.384938 21 6 0 3.040285 7.614709 6.291616 22 6 0 2.291242 6.927544 7.363598 23 6 0 1.091189 5.481710 8.896185 24 6 0 1.333752 6.743508 9.357612 25 6 0 0.942744 7.293563 10.668697 26 6 0 0.246005 6.522723 11.606143 27 6 0 -0.114160 7.052543 12.832155 28 6 0 0.220527 8.374471 13.142552 29 6 0 0.916256 9.154820 12.215224 30 6 0 1.271290 8.614226 10.991327 31 6 0 -0.150217 8.927970 14.412039 32 1 0 4.411143 5.520666 0.476187 33 1 0 5.924897 8.892574 2.399249 34 1 0 0.837911 6.466514 4.696106 35 1 0 -0.579236 10.398149 4.428317 36 1 0 3.647487 8.419850 6.691303 37 1 0 0.581976 4.666747 9.388051 38 1 0 -0.021276 5.496612 11.382648 39 1 0 -0.653701 6.447288 13.551181 40 1 0 1.175479 10.179285 12.456067 41 1 0 1.810147 9.212313 10.267611 42 1 0 5.279394 8.256013 4.810997 43 1 0 5.595637 6.521769 5.015358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951429 5.292617 0.000000 4 O 2.845900 4.923247 4.201615 0.000000 5 H 3.744581 5.125976 4.313441 0.981540 0.000000 6 N 7.596861 7.039977 4.062198 4.797272 4.075818 7 N 5.585468 6.053605 4.041086 2.739922 1.910490 8 N 5.634121 6.203297 2.977524 2.938953 2.485960 9 N 2.562880 5.662595 5.324174 4.204219 5.168005 10 N 9.352101 11.780138 12.252527 11.749575 12.726807 11 C 6.837408 6.567950 4.513243 4.002398 3.132935 12 C 6.900927 6.793331 3.015167 4.232009 3.728547 13 C 4.671337 6.139578 2.757838 2.414668 2.476552 14 C 3.356298 4.910818 2.959192 1.379047 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958759 16 C 3.617993 2.337407 3.603053 2.806887 3.189795 17 C 4.739975 1.344683 3.989207 4.125057 4.395921 18 C 5.670206 2.401868 3.558764 5.043544 5.340711 19 C 5.856432 3.583570 2.339762 4.857474 5.125915 20 C 5.130309 4.058307 1.353586 3.791022 4.065676 21 C 2.869468 4.874096 3.237229 2.400650 3.214615 22 C 1.743788 5.046266 4.662185 2.909037 3.875534 23 C 1.714952 6.074924 7.057901 4.514581 5.441575 24 C 2.543168 6.206878 6.648840 4.946412 5.920719 25 C 3.989188 7.223344 7.694778 6.401064 7.377733 26 C 4.705632 8.067645 9.028231 7.372822 8.335994 27 C 6.079492 9.153554 10.067867 8.703478 9.673112 28 C 6.767467 9.479553 9.956483 9.170769 10.148324 29 C 6.299385 8.779593 8.771139 8.418773 9.386802 30 C 4.984025 7.641848 7.562201 7.035098 8.002602 31 C 8.196991 10.736022 11.210942 10.596833 11.574254 32 H 7.352590 6.859489 5.487613 4.584221 3.633383 33 H 7.406393 7.252380 2.738019 4.923512 4.573564 34 H 3.017621 2.587214 4.482713 2.439741 2.839415 35 H 6.320946 2.660751 4.490154 6.026352 6.368006 36 H 3.733767 5.619682 3.027367 3.327139 4.060394 37 H 2.444654 6.690340 8.095196 5.282462 6.154372 38 H 4.431440 8.050344 9.367179 7.234405 8.165437 39 H 6.775356 9.894473 11.080571 9.497883 10.454999 40 H 7.123134 9.273468 8.911465 9.030936 9.981061 41 H 4.918592 7.251357 6.640941 6.581443 7.521563 42 H 5.267240 6.497882 2.223774 3.351856 3.512671 43 H 4.666096 6.966667 3.798410 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630580 6.149553 0.000000 10 N 15.698474 14.237287 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324103 14 C 4.483129 2.890241 2.442484 3.774874 11.368317 15 C 4.964113 3.795432 3.314839 3.603987 10.971357 16 C 5.586567 4.289013 4.231398 4.024107 11.127837 17 C 6.166736 5.234500 5.155163 4.838886 11.390906 18 C 6.429926 5.897547 5.521065 5.127257 11.275206 19 C 5.686896 5.398749 4.754086 5.073491 11.463656 20 C 4.801848 4.315370 3.553542 4.521867 11.462430 21 C 5.792667 4.353045 3.768611 2.409316 9.945624 22 C 7.090479 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169137 2.303219 7.766135 24 C 9.309883 7.570370 7.251774 1.377656 6.860268 25 C 10.640890 8.983585 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752160 3.743095 4.826384 27 C 13.052002 11.345061 10.983967 4.878479 3.505833 28 C 13.232554 11.694450 11.182899 5.072188 2.591202 29 C 12.202178 10.805755 10.184569 4.219985 3.506254 30 C 10.875088 9.433782 8.845842 2.835835 4.827424 31 C 14.591538 13.099018 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195917 33 H 2.149227 3.226973 2.128933 7.345492 14.520655 34 H 5.902483 4.280709 4.497703 4.100755 11.201968 35 H 7.461625 6.978961 6.604419 5.587444 11.057014 36 H 6.046036 4.896157 4.044032 2.566961 9.704902 37 H 10.040499 8.017499 8.055491 3.346295 7.734353 38 H 11.857098 9.960833 9.809825 4.102908 5.626899 39 H 13.959924 12.182701 11.890824 5.843226 3.488355 40 H 12.521303 11.278901 10.552420 4.848579 3.489118 41 H 10.100296 8.806525 8.111308 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123715 43 H 4.151342 2.778083 2.083249 5.079797 12.381215 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070788 3.611935 1.516220 0.000000 15 C 4.719883 4.143919 2.696114 1.568245 0.000000 16 C 5.115313 5.056897 3.898079 2.589622 1.478262 17 C 5.832450 5.738396 4.983892 3.819809 2.449376 18 C 6.394707 5.870141 5.300776 4.368356 2.816526 19 C 5.872705 4.960475 4.503156 3.885029 2.437971 20 C 4.941524 3.921282 3.176177 2.672574 1.468644 21 C 5.499965 4.799822 2.594248 1.467274 1.580480 22 C 6.622862 6.176820 3.871146 2.617058 2.687349 23 C 8.502965 8.397655 6.064550 4.789326 4.902380 24 C 8.808651 8.382627 6.024780 4.833239 4.740565 25 C 10.211013 9.655028 7.301657 6.185093 5.972349 26 C 11.292109 10.882312 8.499737 7.339219 7.180913 27 C 12.584742 12.072598 9.697706 8.585132 8.354450 28 C 12.902695 12.175454 9.859668 8.844165 8.507144 29 C 11.977335 11.100031 8.855474 7.920878 7.522309 30 C 10.613428 9.796981 7.528759 6.552886 6.197237 31 C 14.299126 13.510751 11.216149 10.236597 9.862493 32 H 1.080591 3.137240 4.464567 4.891984 5.499659 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195341 5.483968 4.174865 2.766703 2.218418 35 H 7.450246 6.917077 6.345494 5.378436 3.813959 36 H 5.972807 4.902193 2.750794 2.174797 2.208852 37 H 9.268306 9.315182 7.001916 5.728461 5.882161 38 H 11.217546 11.003625 8.618958 7.404099 7.349531 39 H 13.432453 13.013856 10.621756 9.482099 9.286609 40 H 12.407600 11.373431 9.224100 8.393346 7.923968 41 H 9.942219 8.981104 6.797805 5.919262 5.502436 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892998 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743267 4.084228 3.662960 2.647668 22 C 3.118376 4.179777 4.712354 4.634714 3.879837 23 C 4.785095 5.671174 6.420939 6.698375 6.157609 24 C 4.861554 5.630315 6.081335 6.237287 5.773996 25 C 6.106587 6.701545 6.967098 7.141652 6.827679 26 C 7.154024 7.720923 8.096422 8.395834 8.117444 27 C 8.358953 8.824568 9.067573 9.361504 9.173714 28 C 8.657197 9.037997 9.059145 9.245282 9.129734 29 C 7.821894 8.191444 8.071198 8.128380 8.010749 30 C 6.520616 6.991268 6.967516 7.001164 6.781848 31 C 10.016604 10.325687 10.263513 10.451451 10.405245 32 H 5.662566 6.310543 6.998008 6.627913 5.797518 33 H 5.513414 6.102367 5.985134 4.898267 3.913947 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397460 4.404462 3.726549 2.718499 37 H 5.621056 6.457003 7.293885 7.672464 7.171127 38 H 7.188998 7.816402 8.373364 8.753895 8.425448 39 H 9.205902 9.663642 9.977346 10.338678 10.160371 40 H 8.326083 8.617593 8.320726 8.282735 8.231494 41 H 5.995378 6.455522 6.288896 6.172862 5.936944 42 H 4.304847 5.236589 5.258580 4.252264 2.951996 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331152 7.342324 9.050966 9.478681 10.911472 33 H 5.010434 6.458294 8.786860 8.609060 9.785830 34 H 2.952026 3.072497 4.321418 4.695980 6.030493 35 H 4.931568 5.375930 6.850076 6.427587 7.134229 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759912 4.148452 6.475074 6.207050 7.351564 43 H 3.058296 4.074053 6.035941 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247451 13.643396 12.776005 11.401621 33 H 11.073975 12.194321 12.174844 11.023095 9.775343 34 H 6.935570 8.212500 8.681239 7.985628 6.665605 35 H 8.198850 9.057255 8.981803 8.026100 7.048398 36 H 6.270951 7.330047 7.305117 6.205925 4.916737 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632109 9.740521 9.747870 8.641030 7.374937 43 H 8.488640 9.694628 9.918446 8.981516 7.667500 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071470 5.609842 6.085946 0.000000 35 H 10.100504 8.019542 6.977652 4.187812 0.000000 36 H 8.619194 6.900442 4.881782 3.961067 5.186517 37 H 6.628317 9.737197 9.759496 5.031800 7.667878 38 H 4.579089 11.772757 11.295618 6.810929 8.526377 39 H 2.673641 14.052286 13.176607 8.979845 9.941906 40 H 2.673776 13.254802 11.196080 8.609043 8.220201 41 H 4.593491 10.782644 8.885073 6.286996 6.419712 42 H 11.050439 5.198708 2.576512 4.789810 6.249700 43 H 11.273963 4.796802 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634294 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514518 6.336643 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495098 7.476496 8.882454 10.717458 8.887530 43 H 3.194806 6.906399 8.552370 10.579227 9.395710 41 42 43 41 H 0.000000 42 H 6.536422 0.000000 43 H 7.011071 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406430011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000058 0.000036 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3309 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1998 1914. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001010 0.000000099 -0.000000374 2 9 0.000000812 0.000001960 -0.000000396 3 9 0.000001141 -0.000000161 0.000000750 4 8 -0.000000431 0.000000031 -0.000000294 5 1 -0.000000392 0.000000053 -0.000000148 6 7 0.000000911 0.000000012 0.000000207 7 7 0.000000231 0.000000131 0.000000104 8 7 0.000000310 -0.000000408 0.000000179 9 7 -0.000000311 -0.000000121 -0.000000140 10 7 -0.000000695 -0.000000658 -0.000000209 11 6 0.000000249 -0.000000107 0.000000341 12 6 0.000000929 -0.000000573 0.000000940 13 6 0.000000259 -0.000000642 0.000000314 14 6 -0.000000102 -0.000000380 0.000000112 15 6 0.000000902 0.000000607 0.000000139 16 6 0.000000302 0.000000925 -0.000000188 17 6 0.000000320 0.000001354 -0.000000327 18 6 0.000001406 0.000001274 0.000000144 19 6 0.000001557 0.000000667 0.000000424 20 6 0.000001160 0.000000388 0.000000263 21 6 0.000000146 -0.000000227 0.000000185 22 6 -0.000000193 -0.000000142 -0.000000187 23 6 -0.000001018 0.000000042 -0.000000592 24 6 -0.000000879 -0.000000351 -0.000000245 25 6 -0.000000698 -0.000000223 -0.000000255 26 6 -0.000001197 -0.000000162 -0.000000505 27 6 -0.000001164 -0.000000062 -0.000000419 28 6 -0.000000750 -0.000000476 -0.000000152 29 6 -0.000000255 -0.000000542 0.000000225 30 6 -0.000000229 -0.000000426 0.000000093 31 6 -0.000000577 -0.000000478 -0.000000115 32 1 0.000000203 0.000000363 -0.000000089 33 1 0.000001238 -0.000000600 0.000000841 34 1 -0.000000110 0.000000811 -0.000000416 35 1 0.000001517 0.000001583 0.000000139 36 1 0.000000347 -0.000000569 0.000000406 37 1 -0.000001571 0.000000171 -0.000000826 38 1 -0.000001602 0.000000000 -0.000000777 39 1 -0.000001560 -0.000000146 -0.000000722 40 1 0.000000162 -0.000000694 0.000000323 41 1 0.000000155 -0.000000488 0.000000251 42 1 0.000000592 -0.000000848 0.000000624 43 1 -0.000000106 -0.000000984 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000071 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -9.09D-12 DEPred=-1.77D-11 R= 5.15D-01 Trust test= 5.15D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.04834840D-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: 0.28031 0.71969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.581160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734476 5.275609 7.319866 2 9 0 -1.123718 7.877765 3.771986 3 9 0 3.834754 9.718643 3.963108 4 8 0 3.139291 5.677170 4.877658 5 1 0 3.376056 5.429665 3.957818 6 7 0 5.317159 7.407698 0.969207 7 7 0 4.493998 6.002646 2.518420 8 7 0 4.996586 7.113332 3.109795 9 7 0 2.017312 7.547414 8.471933 10 7 0 -0.449404 9.374783 15.437084 11 6 0 4.706577 6.229375 1.236522 12 6 0 5.477579 7.936976 2.169227 13 6 0 4.934309 7.259652 4.554729 14 6 0 3.530832 6.986904 5.059491 15 6 0 2.381045 8.044350 4.920959 16 6 0 1.044952 7.519987 4.567184 17 6 0 0.091346 8.347372 4.105547 18 6 0 0.283917 9.777836 4.193018 19 6 0 1.559346 10.217585 4.182338 20 6 0 2.589792 9.395656 4.384943 21 6 0 3.040300 7.614705 6.291618 22 6 0 2.291262 6.927539 7.363603 23 6 0 1.091222 5.481700 8.896195 24 6 0 1.333767 6.743504 9.357614 25 6 0 0.942747 7.293563 10.668694 26 6 0 0.245978 6.522733 11.606127 27 6 0 -0.114196 7.052557 12.832134 28 6 0 0.220510 8.374477 13.142540 29 6 0 0.916268 9.154816 12.215225 30 6 0 1.271312 8.614219 10.991332 31 6 0 -0.150244 8.927980 14.412022 32 1 0 4.411127 5.520670 0.476178 33 1 0 5.924886 8.892578 2.399234 34 1 0 0.837916 6.466511 4.696125 35 1 0 -0.579236 10.398146 4.428356 36 1 0 3.647504 8.419846 6.691302 37 1 0 0.582019 4.666733 9.388065 38 1 0 -0.021321 5.496629 11.382623 39 1 0 -0.653761 6.447310 13.551149 40 1 0 1.175506 10.179276 12.456075 41 1 0 1.810191 9.212298 10.267626 42 1 0 5.279397 8.256015 4.810985 43 1 0 5.595644 6.521772 5.015343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246708 0.000000 3 F 5.951432 5.292617 0.000000 4 O 2.845899 4.923248 4.201615 0.000000 5 H 3.744581 5.125982 4.313440 0.981540 0.000000 6 N 7.596861 7.039988 4.062196 4.797272 4.075818 7 N 5.585467 6.053613 4.041084 2.739921 1.910490 8 N 5.634118 6.203303 2.977523 2.938953 2.485960 9 N 2.562880 5.662570 5.324175 4.204220 5.168005 10 N 9.352100 11.780079 12.252525 11.749577 12.726808 11 C 6.837408 6.567961 4.513241 4.002398 3.132935 12 C 6.900926 6.793339 3.015165 4.232010 3.728547 13 C 4.671332 6.139579 2.757838 2.414668 2.476552 14 C 3.356296 4.910818 2.959193 1.379047 1.913800 15 C 3.720046 3.692053 2.415368 2.486031 2.958761 16 C 3.618002 2.337407 3.603053 2.806888 3.189799 17 C 4.739985 1.344683 3.989207 4.125058 4.395925 18 C 5.670216 2.401868 3.558765 5.043545 5.340715 19 C 5.856440 3.583570 2.339762 4.857475 5.125917 20 C 5.130315 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874093 3.237232 2.400651 3.214616 22 C 1.743788 5.046258 4.662188 2.909037 3.875535 23 C 1.714952 6.074916 7.057904 4.514581 5.441575 24 C 2.543167 6.206853 6.648841 4.946412 5.920719 25 C 3.989188 7.223306 7.694777 6.401065 7.377734 26 C 4.705632 8.067585 9.028227 7.372824 8.335994 27 C 6.079492 9.153490 10.067862 8.703480 9.673113 28 C 6.767466 9.479501 9.956481 9.170770 10.148325 29 C 6.299385 8.779560 8.771140 8.418774 9.386803 30 C 4.984025 7.641824 7.562203 7.035099 8.002603 31 C 8.196991 10.735966 11.210939 10.596835 11.574255 32 H 7.352590 6.859501 5.487611 4.584221 3.633383 33 H 7.406391 7.252386 2.738017 4.923512 4.573564 34 H 3.017629 2.587214 4.482713 2.439742 2.839419 35 H 6.320956 2.660751 4.490154 6.026353 6.368010 36 H 3.733764 5.619681 3.027372 3.327139 4.060394 37 H 2.444654 6.690337 8.095199 5.282461 6.154371 38 H 4.431440 8.050272 9.367172 7.234406 8.165438 39 H 6.775355 9.894397 11.080565 9.497885 10.455000 40 H 7.123134 9.273445 8.911469 9.030937 9.981062 41 H 4.918592 7.251354 6.640948 6.581443 7.521564 42 H 5.267235 6.497882 2.223774 3.351856 3.512671 43 H 4.666087 6.966669 3.798410 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149555 0.000000 10 N 15.698475 14.237289 13.665102 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200646 14.602480 13 C 3.608941 2.433207 1.453658 4.892460 12.324114 14 C 4.483130 2.890241 2.442484 3.774875 11.368319 15 C 4.964114 3.795434 3.314839 3.603979 10.971343 16 C 5.586573 4.289017 4.231401 4.024090 11.127807 17 C 6.166744 5.234506 5.155167 4.838865 11.390861 18 C 6.429933 5.897552 5.521069 5.127236 11.275159 19 C 5.686900 5.398751 4.754088 5.073477 11.463625 20 C 4.801850 4.315371 3.553542 4.521860 11.462415 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090479 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247502 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251776 1.377656 6.860268 25 C 10.640891 8.983586 8.579221 2.458635 5.385824 26 C 11.817110 10.045027 9.752165 3.743095 4.826384 27 C 13.052003 11.345064 10.983973 4.878479 3.505833 28 C 13.232555 11.694452 11.182904 5.072188 2.591202 29 C 12.202179 10.805756 10.184572 4.219985 3.506254 30 C 10.875089 9.433783 8.845844 2.835835 4.827424 31 C 14.591540 13.099021 12.550822 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195915 33 H 2.149227 3.226972 2.128932 7.345494 14.520662 34 H 5.902489 4.280713 4.497706 4.100738 11.201939 35 H 7.461633 6.978967 6.604422 5.587419 11.056953 36 H 6.046037 4.896157 4.044031 2.566965 9.704909 37 H 10.040499 8.017498 8.055490 3.346295 7.734352 38 H 11.857098 9.960836 9.809831 4.102908 5.626899 39 H 13.959925 12.182704 11.890831 5.843226 3.488354 40 H 12.521305 11.278902 10.552422 4.848579 3.489119 41 H 10.100297 8.806525 8.111308 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954377 12.123727 43 H 4.151342 2.778083 2.083250 5.079805 12.381234 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070788 3.611936 1.516220 0.000000 15 C 4.719885 4.143920 2.696114 1.568245 0.000000 16 C 5.115319 5.056901 3.898079 2.589622 1.478262 17 C 5.832459 5.738402 4.983893 3.819810 2.449376 18 C 6.394714 5.870146 5.300776 4.368356 2.816526 19 C 5.872709 4.960478 4.503156 3.885029 2.437971 20 C 4.941525 3.921283 3.176177 2.672575 1.468644 21 C 5.499965 4.799822 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871146 2.617058 2.687348 23 C 8.502965 8.397655 6.064550 4.789325 4.902380 24 C 8.808651 8.382628 6.024784 4.833240 4.740559 25 C 10.211013 9.655030 7.301663 6.185094 5.972340 26 C 11.292108 10.882315 8.499747 7.339221 7.180898 27 C 12.584741 12.072602 9.697718 8.585134 8.354435 28 C 12.902695 12.175457 9.859677 8.844166 8.507132 29 C 11.977336 11.100034 8.855479 7.920879 7.522302 30 C 10.613428 9.796983 7.528762 6.552887 6.197232 31 C 14.299126 13.510755 11.216159 10.236598 9.862480 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195347 5.483972 4.174866 2.766702 2.218418 35 H 7.450254 6.917082 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750793 2.174797 2.208852 37 H 9.268306 9.315182 7.001914 5.728460 5.882162 38 H 11.217545 11.003629 8.618971 7.404101 7.349513 39 H 13.432452 13.013861 10.621770 9.482101 9.286591 40 H 12.407601 11.373433 9.224103 8.393347 7.923964 41 H 9.942220 8.981105 6.797804 5.919262 5.502438 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743266 4.084226 3.662959 2.647669 22 C 3.118371 4.179771 4.712349 4.634712 3.879837 23 C 4.785091 5.671168 6.420934 6.698373 6.157610 24 C 4.861539 5.630295 6.081316 6.237276 5.773990 25 C 6.106565 6.701515 6.967069 7.141633 6.827670 26 C 7.153991 7.720876 8.096376 8.395803 8.117428 27 C 8.358919 8.824518 9.067522 9.361470 9.173696 28 C 8.657170 9.037957 9.059104 9.245255 9.129721 29 C 7.821877 8.191419 8.071172 8.128364 8.010743 30 C 6.520603 6.991249 6.967497 7.001153 6.781844 31 C 10.016575 10.325643 10.263469 10.451422 10.405231 32 H 5.662573 6.310552 6.998016 6.627917 5.797519 33 H 5.513417 6.102372 5.985138 4.898269 3.913947 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397459 4.404461 3.726549 2.718501 37 H 5.621055 6.457001 7.293884 7.672465 7.171129 38 H 7.188959 7.816346 8.373310 8.753858 8.425428 39 H 9.205862 9.663583 9.977287 10.338638 10.160350 40 H 8.326072 8.617575 8.320709 8.282725 8.231491 41 H 5.995377 6.455521 6.288895 6.172865 5.936948 42 H 4.304846 5.236589 5.258578 4.252262 2.951994 43 H 4.680393 5.870081 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342324 9.050965 9.478680 10.911471 33 H 5.010434 6.458294 8.786860 8.609062 9.785833 34 H 2.952024 3.072490 4.321412 4.695964 6.030471 35 H 4.931565 5.375923 6.850070 6.427564 7.134192 36 H 1.084756 2.125644 4.475359 3.908033 4.940027 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148452 6.475073 6.207054 7.351571 43 H 3.058294 4.074053 6.035941 6.088356 7.362437 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247448 13.643394 12.776004 11.401621 33 H 11.073980 12.194326 12.174849 11.023099 9.775346 34 H 6.935537 8.212467 8.681212 7.985611 6.665592 35 H 8.198792 9.057192 8.981750 8.026066 7.048374 36 H 6.270958 7.330054 7.305122 6.205929 4.916740 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632121 9.740533 9.747880 8.641036 7.374940 43 H 8.488660 9.694649 9.918463 8.981524 7.667505 31 32 33 34 35 31 C 0.000000 32 H 15.054023 0.000000 33 H 13.461632 4.166459 0.000000 34 H 10.071442 5.609849 6.085949 0.000000 35 H 10.100446 8.019552 6.977656 4.187812 0.000000 36 H 8.619200 6.900443 4.881782 3.961065 5.186514 37 H 6.628317 9.737197 9.759496 5.031797 7.667876 38 H 4.579088 11.772753 11.295624 6.810889 8.526310 39 H 2.673641 14.052282 13.176613 8.979806 9.941832 40 H 2.673776 13.254803 11.196082 8.609031 8.220177 41 H 4.593491 10.782646 8.885073 6.286994 6.419710 42 H 11.050450 5.198708 2.576512 4.789809 6.249697 43 H 11.273981 4.796802 3.545864 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634302 2.242991 0.000000 39 H 8.333624 4.693493 2.450771 0.000000 40 H 6.514521 6.336643 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882468 10.717473 8.887534 43 H 3.194804 6.906396 8.552395 10.579253 9.395714 41 42 43 41 H 0.000000 42 H 6.536421 0.000000 43 H 7.011067 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202534 0.0637675 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4410997051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000038 -0.000025 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2017 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3293 2685. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001010 0.000000114 -0.000000533 2 9 0.000000514 0.000001879 -0.000000512 3 9 0.000001405 -0.000000064 0.000000641 4 8 -0.000000439 0.000000024 -0.000000195 5 1 -0.000000372 0.000000082 -0.000000237 6 7 0.000000907 -0.000000096 0.000000498 7 7 0.000000048 -0.000000142 0.000000048 8 7 0.000000419 -0.000000351 0.000000351 9 7 -0.000000200 -0.000000272 -0.000000021 10 7 -0.000000634 -0.000000612 -0.000000086 11 6 0.000000359 0.000000055 0.000000157 12 6 0.000000923 -0.000000389 0.000000581 13 6 0.000000242 -0.000000653 0.000000419 14 6 0.000000035 -0.000000170 0.000000075 15 6 0.000000371 0.000000184 0.000000104 16 6 0.000000384 0.000000903 -0.000000160 17 6 0.000000958 0.000001330 -0.000000131 18 6 0.000001258 0.000001269 0.000000100 19 6 0.000001412 0.000000862 0.000000353 20 6 0.000001144 0.000000238 0.000000527 21 6 0.000000090 -0.000000235 0.000000155 22 6 -0.000000353 -0.000000139 -0.000000102 23 6 -0.000001156 0.000000038 -0.000000592 24 6 -0.000000743 -0.000000101 -0.000000285 25 6 -0.000000725 -0.000000227 -0.000000250 26 6 -0.000001164 -0.000000144 -0.000000502 27 6 -0.000001136 -0.000000191 -0.000000453 28 6 -0.000000701 -0.000000419 -0.000000122 29 6 -0.000000256 -0.000000540 0.000000124 30 6 -0.000000267 -0.000000424 0.000000041 31 6 -0.000000671 -0.000000528 -0.000000165 32 1 0.000000222 0.000000339 -0.000000037 33 1 0.000001228 -0.000000645 0.000000851 34 1 -0.000000080 0.000001028 -0.000000440 35 1 0.000001525 0.000001578 0.000000096 36 1 0.000000379 -0.000000539 0.000000400 37 1 -0.000001581 0.000000145 -0.000000809 38 1 -0.000001551 0.000000004 -0.000000756 39 1 -0.000001507 -0.000000161 -0.000000673 40 1 0.000000138 -0.000000672 0.000000330 41 1 0.000000093 -0.000000500 0.000000247 42 1 0.000000601 -0.000000848 0.000000626 43 1 -0.000000108 -0.000001008 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000029 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.05D-11 DEPred=-3.58D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.64930632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71845 0.28155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 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-0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.220108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734464 5.275613 7.319863 2 9 0 -1.123716 7.877765 3.771974 3 9 0 3.834754 9.718644 3.963111 4 8 0 3.139288 5.677171 4.877658 5 1 0 3.376055 5.429665 3.957819 6 7 0 5.317164 7.407697 0.969211 7 7 0 4.494001 6.002645 2.518422 8 7 0 4.996587 7.113332 3.109799 9 7 0 2.017310 7.547414 8.471934 10 7 0 -0.449392 9.374780 15.437090 11 6 0 4.706582 6.229374 1.236525 12 6 0 5.477581 7.936976 2.169231 13 6 0 4.934308 7.259652 4.554732 14 6 0 3.530830 6.986905 5.059491 15 6 0 2.381043 8.044351 4.920957 16 6 0 1.044951 7.519987 4.567179 17 6 0 0.091346 8.347372 4.105538 18 6 0 0.283917 9.777836 4.193009 19 6 0 1.559346 10.217585 4.182332 20 6 0 2.589791 9.395656 4.384942 21 6 0 3.040295 7.614706 6.291618 22 6 0 2.291256 6.927540 7.363601 23 6 0 1.091212 5.481703 8.896192 24 6 0 1.333763 6.743505 9.357614 25 6 0 0.942746 7.293563 10.668695 26 6 0 0.245985 6.522731 11.606131 27 6 0 -0.114187 7.052554 12.832140 28 6 0 0.220516 8.374475 13.142544 29 6 0 0.916266 9.154817 12.215225 30 6 0 1.271307 8.614221 10.991331 31 6 0 -0.150235 8.927977 14.412027 32 1 0 4.411134 5.520668 0.476181 33 1 0 5.924887 8.892578 2.399239 34 1 0 0.837914 6.466512 4.696120 35 1 0 -0.579237 10.398146 4.428343 36 1 0 3.647499 8.419847 6.691302 37 1 0 0.582005 4.666737 9.388060 38 1 0 -0.021310 5.496625 11.382629 39 1 0 -0.653745 6.447305 13.551158 40 1 0 1.175501 10.179277 12.456074 41 1 0 1.810180 9.212302 10.267623 42 1 0 5.279396 8.256015 4.810989 43 1 0 5.595642 6.521772 5.015348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246704 0.000000 3 F 5.951431 5.292617 0.000000 4 O 2.845900 4.923247 4.201615 0.000000 5 H 3.744581 5.125980 4.313441 0.981540 0.000000 6 N 7.596861 7.039985 4.062197 4.797272 4.075819 7 N 5.585468 6.053611 4.041086 2.739922 1.910490 8 N 5.634119 6.203301 2.977523 2.938953 2.485960 9 N 2.562880 5.662578 5.324174 4.204220 5.168005 10 N 9.352100 11.780097 12.252525 11.749576 12.726807 11 C 6.837408 6.567958 4.513242 4.002398 3.132935 12 C 6.900926 6.793336 3.015166 4.232009 3.728547 13 C 4.671334 6.139579 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720044 3.692053 2.415368 2.486031 2.958761 16 C 3.617999 2.337407 3.603053 2.806887 3.189798 17 C 4.739982 1.344683 3.989207 4.125057 4.395924 18 C 5.670213 2.401868 3.558765 5.043545 5.340714 19 C 5.856437 3.583570 2.339762 4.857474 5.125916 20 C 5.130313 4.058308 1.353586 3.791022 4.065677 21 C 2.869468 4.874094 3.237231 2.400651 3.214616 22 C 1.743788 5.046261 4.662187 2.909037 3.875535 23 C 1.714952 6.074918 7.057903 4.514581 5.441575 24 C 2.543167 6.206861 6.648840 4.946413 5.920719 25 C 3.989188 7.223318 7.694777 6.401065 7.377734 26 C 4.705632 8.067603 9.028227 7.372824 8.335994 27 C 6.079492 9.153509 10.067862 8.703480 9.673113 28 C 6.767466 9.479518 9.956480 9.170770 10.148325 29 C 6.299385 8.779572 8.771139 8.418773 9.386803 30 C 4.984025 7.641833 7.562202 7.035099 8.002603 31 C 8.196991 10.735984 11.210939 10.596835 11.574255 32 H 7.352591 6.859499 5.487613 4.584221 3.633384 33 H 7.406391 7.252383 2.738017 4.923512 4.573564 34 H 3.017626 2.587214 4.482713 2.439741 2.839418 35 H 6.320953 2.660751 4.490154 6.026352 6.368009 36 H 3.733765 5.619681 3.027370 3.327139 4.060394 37 H 2.444654 6.690337 8.095197 5.282462 6.154372 38 H 4.431440 8.050292 9.367173 7.234406 8.165438 39 H 6.775355 9.894419 11.080566 9.497884 10.455000 40 H 7.123134 9.273454 8.911467 9.030937 9.981062 41 H 4.918592 7.251358 6.640945 6.581443 7.521564 42 H 5.267237 6.497882 2.223774 3.351856 3.512671 43 H 4.666090 6.966668 3.798410 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149554 0.000000 10 N 15.698475 14.237289 13.665099 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200645 14.602478 13 C 3.608941 2.433207 1.453658 4.892459 12.324110 14 C 4.483129 2.890241 2.442484 3.774875 11.368319 15 C 4.964114 3.795434 3.314839 3.603981 10.971347 16 C 5.586571 4.289017 4.231400 4.024096 11.127816 17 C 6.166742 5.234505 5.155166 4.838872 11.390875 18 C 6.429931 5.897551 5.521067 5.127244 11.275174 19 C 5.686899 5.398751 4.754087 5.073483 11.463635 20 C 4.801850 4.315372 3.553542 4.521862 11.462419 21 C 5.792667 4.353045 3.768610 2.409317 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251776 1.377656 6.860268 25 C 10.640890 8.983586 8.579220 2.458635 5.385824 26 C 11.817110 10.045027 9.752164 3.743095 4.826384 27 C 13.052003 11.345064 10.983971 4.878479 3.505833 28 C 13.232555 11.694452 11.182903 5.072188 2.591202 29 C 12.202179 10.805756 10.184571 4.219985 3.506254 30 C 10.875089 9.433783 8.845843 2.835835 4.827424 31 C 14.591539 13.099020 12.550820 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195916 33 H 2.149227 3.226972 2.128932 7.345492 14.520659 34 H 5.902488 4.280713 4.497705 4.100743 11.201947 35 H 7.461630 6.978966 6.604421 5.587428 11.056973 36 H 6.046036 4.896157 4.044031 2.566964 9.704907 37 H 10.040499 8.017499 8.055491 3.346295 7.734352 38 H 11.857099 9.960836 9.809830 4.102908 5.626898 39 H 13.959925 12.182703 11.890830 5.843226 3.488354 40 H 12.521304 11.278902 10.552421 4.848579 3.489119 41 H 10.100296 8.806525 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954375 12.123723 43 H 4.151342 2.778083 2.083250 5.079802 12.381228 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143920 2.696114 1.568245 0.000000 16 C 5.115318 5.056900 3.898079 2.589621 1.478262 17 C 5.832457 5.738400 4.983892 3.819809 2.449376 18 C 6.394712 5.870144 5.300776 4.368356 2.816526 19 C 5.872709 4.960476 4.503156 3.885030 2.437971 20 C 4.941526 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617058 2.687348 23 C 8.502966 8.397655 6.064550 4.789326 4.902380 24 C 8.808651 8.382628 6.024783 4.833240 4.740561 25 C 10.211014 9.655029 7.301661 6.185094 5.972342 26 C 11.292109 10.882314 8.499744 7.339220 7.180902 27 C 12.584742 12.072601 9.697714 8.585134 8.354439 28 C 12.902695 12.175456 9.859674 8.844166 8.507135 29 C 11.977336 11.100033 8.855477 7.920879 7.522304 30 C 10.613428 9.796982 7.528761 6.552887 6.197234 31 C 14.299126 13.510753 11.216156 10.236597 9.862483 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195346 5.483971 4.174865 2.766702 2.218418 35 H 7.450251 6.917080 6.345494 5.378435 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882162 38 H 11.217546 11.003628 8.618967 7.404101 7.349518 39 H 13.432453 13.013859 10.621766 9.482101 9.286596 40 H 12.407601 11.373432 9.224101 8.393346 7.923966 41 H 9.942220 8.981104 6.797803 5.919262 5.502438 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743267 4.084227 3.662960 2.647669 22 C 3.118373 4.179773 4.712351 4.634713 3.879837 23 C 4.785092 5.671169 6.420936 6.698374 6.157609 24 C 4.861544 5.630301 6.081322 6.237280 5.773992 25 C 6.106572 6.701524 6.967078 7.141639 6.827672 26 C 7.154000 7.720889 8.096390 8.395812 8.117432 27 C 8.358928 8.824533 9.067537 9.361480 9.173701 28 C 8.657178 9.037970 9.059118 9.245264 9.129724 29 C 7.821883 8.191428 8.071182 8.128370 8.010745 30 C 6.520607 6.991256 6.967505 7.001158 6.781845 31 C 10.016584 10.325657 10.263483 10.451431 10.405235 32 H 5.662572 6.310551 6.998014 6.627917 5.797520 33 H 5.513415 6.102369 5.985135 4.898267 3.913946 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397460 4.404462 3.726550 2.718501 37 H 5.621055 6.457001 7.293884 7.672465 7.171128 38 H 7.188969 7.816362 8.373325 8.753869 8.425433 39 H 9.205873 9.663599 9.977304 10.338650 10.160355 40 H 8.326076 8.617583 8.320717 8.282730 8.231492 41 H 5.995379 6.455524 6.288898 6.172866 5.936947 42 H 4.304846 5.236589 5.258579 4.252263 2.951995 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050966 9.478681 10.911472 33 H 5.010433 6.458293 8.786859 8.609061 9.785831 34 H 2.952024 3.072492 4.321414 4.695968 6.030477 35 H 4.931566 5.375926 6.850072 6.427572 7.134204 36 H 1.084756 2.125644 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148452 6.475073 6.207053 7.351569 43 H 3.058295 4.074053 6.035941 6.088354 7.362434 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925954 13.247450 13.643396 12.776005 11.401621 33 H 11.073978 12.194324 12.174847 11.023097 9.775344 34 H 6.935546 8.212476 8.681220 7.985617 6.665596 35 H 8.198810 9.057211 8.981767 8.026079 7.048384 36 H 6.270956 7.330052 7.305121 6.205928 4.916739 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632117 9.740529 9.747877 8.641034 7.374938 43 H 8.488654 9.694643 9.918458 8.981521 7.667502 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461629 4.166459 0.000000 34 H 10.071450 5.609849 6.085948 0.000000 35 H 10.100465 8.019550 6.977653 4.187812 0.000000 36 H 8.619198 6.900443 4.881781 3.961065 5.186516 37 H 6.628317 9.737198 9.759496 5.031797 7.667877 38 H 4.579088 11.772755 11.295622 6.810900 8.526329 39 H 2.673641 14.052284 13.176611 8.979817 9.941853 40 H 2.673776 13.254803 11.196080 8.609035 8.220187 41 H 4.593491 10.782646 8.885072 6.286995 6.419714 42 H 11.050446 5.198708 2.576512 4.789809 6.249698 43 H 11.273975 4.796802 3.545864 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634300 2.242991 0.000000 39 H 8.333621 4.693493 2.450771 0.000000 40 H 6.514520 6.336643 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882464 10.717469 8.887532 43 H 3.194804 6.906397 8.552389 10.579246 9.395712 41 42 43 41 H 0.000000 42 H 6.536420 0.000000 43 H 7.011067 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202531 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409394029 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1155 225. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000929 0.000000084 -0.000000520 2 9 0.000000431 0.000001866 -0.000000506 3 9 0.000001451 -0.000000049 0.000000615 4 8 -0.000000429 0.000000029 -0.000000193 5 1 -0.000000374 0.000000071 -0.000000241 6 7 0.000000887 -0.000000068 0.000000479 7 7 0.000000050 -0.000000116 0.000000043 8 7 0.000000434 -0.000000361 0.000000340 9 7 -0.000000337 -0.000000243 -0.000000093 10 7 -0.000000709 -0.000000548 -0.000000004 11 6 0.000000328 0.000000033 0.000000174 12 6 0.000000945 -0.000000410 0.000000611 13 6 0.000000256 -0.000000665 0.000000426 14 6 0.000000011 -0.000000163 0.000000071 15 6 0.000000362 0.000000172 0.000000092 16 6 0.000000378 0.000000920 -0.000000197 17 6 0.000001103 0.000001321 -0.000000077 18 6 0.000001280 0.000001300 0.000000155 19 6 0.000001433 0.000000843 0.000000377 20 6 0.000001025 0.000000219 0.000000457 21 6 0.000000099 -0.000000248 0.000000131 22 6 -0.000000337 -0.000000131 -0.000000054 23 6 -0.000001140 0.000000011 -0.000000581 24 6 -0.000000700 -0.000000073 -0.000000300 25 6 -0.000000710 -0.000000235 -0.000000257 26 6 -0.000001225 -0.000000142 -0.000000487 27 6 -0.000001169 -0.000000058 -0.000000441 28 6 -0.000000733 -0.000000369 -0.000000037 29 6 -0.000000282 -0.000000619 0.000000218 30 6 -0.000000203 -0.000000408 0.000000087 31 6 -0.000000561 -0.000000672 -0.000000433 32 1 0.000000204 0.000000352 -0.000000041 33 1 0.000001234 -0.000000651 0.000000846 34 1 -0.000000084 0.000001045 -0.000000439 35 1 0.000001523 0.000001573 0.000000109 36 1 0.000000376 -0.000000546 0.000000404 37 1 -0.000001565 0.000000133 -0.000000798 38 1 -0.000001579 0.000000006 -0.000000776 39 1 -0.000001546 -0.000000149 -0.000000713 40 1 0.000000170 -0.000000693 0.000000325 41 1 0.000000142 -0.000000519 0.000000259 42 1 0.000000603 -0.000000838 0.000000626 43 1 -0.000000110 -0.000001003 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000057 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 3.37D-11 DEPred=-4.22D-12 R=-7.97D+00 Trust test=-7.97D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-7.35168271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29454 0.70546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 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-0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.542599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734464 5.275613 7.319863 2 9 0 -1.123717 7.877759 3.771972 3 9 0 3.834751 9.718644 3.963110 4 8 0 3.139290 5.677171 4.877659 5 1 0 3.376057 5.429665 3.957820 6 7 0 5.317165 7.407699 0.969212 7 7 0 4.494001 6.002647 2.518423 8 7 0 4.996587 7.113334 3.109799 9 7 0 2.017309 7.547415 8.471934 10 7 0 -0.449388 9.374779 15.437092 11 6 0 4.706583 6.229376 1.236525 12 6 0 5.477582 7.936977 2.169232 13 6 0 4.934307 7.259655 4.554733 14 6 0 3.530830 6.986905 5.059492 15 6 0 2.381042 8.044350 4.920957 16 6 0 1.044951 7.519985 4.567178 17 6 0 0.091345 8.347368 4.105536 18 6 0 0.283913 9.777832 4.193006 19 6 0 1.559342 10.217583 4.182330 20 6 0 2.589788 9.395656 4.384941 21 6 0 3.040294 7.614707 6.291617 22 6 0 2.291256 6.927541 7.363601 23 6 0 1.091212 5.481703 8.896193 24 6 0 1.333763 6.743506 9.357614 25 6 0 0.942746 7.293564 10.668695 26 6 0 0.245977 6.522734 11.606128 27 6 0 -0.114194 7.052557 12.832137 28 6 0 0.220517 8.374475 13.142545 29 6 0 0.916275 9.154814 12.215230 30 6 0 1.271315 8.614218 10.991335 31 6 0 -0.150232 8.927977 14.412028 32 1 0 4.411135 5.520669 0.476181 33 1 0 5.924888 8.892580 2.399239 34 1 0 0.837915 6.466509 4.696120 35 1 0 -0.579242 10.398141 4.428339 36 1 0 3.647497 8.419849 6.691302 37 1 0 0.582007 4.666737 9.388061 38 1 0 -0.021326 5.496631 11.382623 39 1 0 -0.653759 6.447310 13.551152 40 1 0 1.175517 10.179272 12.456082 41 1 0 1.810195 9.212297 10.267629 42 1 0 5.279394 8.256017 4.810989 43 1 0 5.595643 6.521775 5.015349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246703 0.000000 3 F 5.951431 5.292617 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744582 5.125979 4.313441 0.981540 0.000000 6 N 7.596862 7.039984 4.062198 4.797273 4.075819 7 N 5.585468 6.053609 4.041085 2.739922 1.910490 8 N 5.634120 6.203300 2.977523 2.938953 2.485960 9 N 2.562880 5.662580 5.324174 4.204220 5.168005 10 N 9.352100 11.780102 12.252524 11.749576 12.726807 11 C 6.837409 6.567957 4.513242 4.002398 3.132935 12 C 6.900927 6.793337 3.015166 4.232010 3.728548 13 C 4.671334 6.139578 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720043 3.692052 2.415368 2.486031 2.958760 16 C 3.617998 2.337407 3.603053 2.806887 3.189797 17 C 4.739981 1.344683 3.989207 4.125057 4.395923 18 C 5.670212 2.401868 3.558765 5.043544 5.340713 19 C 5.856437 3.583570 2.339762 4.857475 5.125916 20 C 5.130312 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874094 3.237230 2.400651 3.214616 22 C 1.743788 5.046261 4.662186 2.909037 3.875535 23 C 1.714952 6.074918 7.057902 4.514581 5.441576 24 C 2.543167 6.206861 6.648840 4.946413 5.920719 25 C 3.989188 7.223320 7.694776 6.401065 7.377734 26 C 4.705632 8.067599 9.028226 7.372824 8.335995 27 C 6.079492 9.153507 10.067861 8.703480 9.673113 28 C 6.767466 9.479521 9.956480 9.170770 10.148325 29 C 6.299385 8.779581 8.771140 8.418773 9.386803 30 C 4.984025 7.641842 7.562203 7.035099 8.002603 31 C 8.196991 10.735988 11.210939 10.596834 11.574255 32 H 7.352591 6.859497 5.487612 4.584221 3.633384 33 H 7.406392 7.252384 2.738019 4.923512 4.573564 34 H 3.017625 2.587214 4.482713 2.439741 2.839418 35 H 6.320952 2.660751 4.490154 6.026352 6.368008 36 H 3.733765 5.619682 3.027369 3.327139 4.060394 37 H 2.444654 6.690337 8.095197 5.282462 6.154372 38 H 4.431440 8.050282 9.367171 7.234407 8.165438 39 H 6.775355 9.894413 11.080564 9.497885 10.455000 40 H 7.123134 9.273467 8.911469 9.030936 9.981061 41 H 4.918592 7.251372 6.640947 6.581443 7.521564 42 H 5.267237 6.497882 2.223774 3.351856 3.512671 43 H 4.666091 6.966668 3.798410 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630581 6.149554 0.000000 10 N 15.698474 14.237288 13.665099 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200646 14.602478 13 C 3.608941 2.433207 1.453658 4.892458 12.324109 14 C 4.483130 2.890241 2.442484 3.774874 11.368318 15 C 4.964114 3.795433 3.314839 3.603982 10.971348 16 C 5.586572 4.289016 4.231400 4.024096 11.127818 17 C 6.166742 5.234503 5.155165 4.838873 11.390879 18 C 6.429930 5.897549 5.521067 5.127245 11.275178 19 C 5.686899 5.398750 4.754087 5.073483 11.463637 20 C 4.801850 4.315371 3.553542 4.521862 11.462420 21 C 5.792667 4.353045 3.768610 2.409317 9.945624 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251776 1.377656 6.860268 25 C 10.640891 8.983586 8.579220 2.458635 5.385824 26 C 11.817110 10.045028 9.752164 3.743095 4.826383 27 C 13.052003 11.345064 10.983971 4.878479 3.505833 28 C 13.232555 11.694451 11.182902 5.072188 2.591202 29 C 12.202179 10.805755 10.184569 4.219985 3.506254 30 C 10.875089 9.433782 8.845842 2.835835 4.827424 31 C 14.591539 13.099020 12.550819 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195916 33 H 2.149227 3.226973 2.128932 7.345493 14.520658 34 H 5.902488 4.280712 4.497705 4.100744 11.201949 35 H 7.461630 6.978964 6.604421 5.587430 11.056978 36 H 6.046036 4.896157 4.044031 2.566964 9.704906 37 H 10.040499 8.017499 8.055491 3.346295 7.734352 38 H 11.857099 9.960837 9.809831 4.102908 5.626898 39 H 13.959925 12.182704 11.890830 5.843226 3.488354 40 H 12.521304 11.278901 10.552419 4.848579 3.489118 41 H 10.100296 8.806524 8.111305 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954375 12.123722 43 H 4.151341 2.778083 2.083250 5.079802 12.381226 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719884 4.143920 2.696114 1.568245 0.000000 16 C 5.115317 5.056900 3.898079 2.589621 1.478262 17 C 5.832455 5.738400 4.983892 3.819809 2.449376 18 C 6.394711 5.870145 5.300776 4.368356 2.816526 19 C 5.872708 4.960477 4.503156 3.885030 2.437971 20 C 4.941525 3.921283 3.176177 2.672575 1.468644 21 C 5.499965 4.799822 2.594247 1.467274 1.580480 22 C 6.622862 6.176821 3.871145 2.617058 2.687348 23 C 8.502966 8.397655 6.064550 4.789326 4.902379 24 C 8.808651 8.382628 6.024782 4.833240 4.740561 25 C 10.211014 9.655029 7.301661 6.185093 5.972343 26 C 11.292109 10.882315 8.499745 7.339221 7.180901 27 C 12.584742 12.072601 9.697715 8.585134 8.354438 28 C 12.902695 12.175456 9.859673 8.844165 8.507136 29 C 11.977336 11.100032 8.855475 7.920878 7.522307 30 C 10.613428 9.796981 7.528759 6.552887 6.197237 31 C 14.299126 13.510753 11.216155 10.236597 9.862484 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054634 4.431410 34 H 5.195346 5.483972 4.174865 2.766702 2.218417 35 H 7.450250 6.917080 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750793 2.174797 2.208852 37 H 9.268307 9.315183 7.001915 5.728460 5.882162 38 H 11.217546 11.003629 8.618969 7.404101 7.349515 39 H 13.432453 13.013860 10.621768 9.482101 9.286594 40 H 12.407601 11.373431 9.224098 8.393346 7.923970 41 H 9.942219 8.981103 6.797800 5.919261 5.502443 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892998 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084227 3.662960 2.647669 22 C 3.118373 4.179773 4.712351 4.634713 3.879837 23 C 4.785092 5.671169 6.420936 6.698374 6.157609 24 C 4.861544 5.630302 6.081323 6.237280 5.773992 25 C 6.106573 6.701526 6.967080 7.141640 6.827672 26 C 7.153998 7.720886 8.096386 8.395809 8.117430 27 C 8.358927 8.824531 9.067535 9.361478 9.173699 28 C 8.657180 9.037972 9.059121 9.245266 9.129725 29 C 7.821888 8.191436 8.071190 8.128376 8.010748 30 C 6.520612 6.991264 6.967513 7.001164 6.781848 31 C 10.016586 10.325660 10.263486 10.451433 10.405236 32 H 5.662571 6.310549 6.998012 6.627916 5.797519 33 H 5.513416 6.102370 5.985137 4.898269 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397459 4.404462 3.726550 2.718501 37 H 5.621055 6.457001 7.293884 7.672465 7.171128 38 H 7.188963 7.816354 8.373317 8.753863 8.425429 39 H 9.205870 9.663595 9.977299 10.338646 10.160353 40 H 8.326083 8.617593 8.320729 8.282738 8.231497 41 H 5.995387 6.455536 6.288912 6.172876 5.936953 42 H 4.304846 5.236589 5.258579 4.252263 2.951995 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702741 4.228292 32 H 6.331153 7.342325 9.050967 9.478681 10.911472 33 H 5.010434 6.458294 8.786860 8.609061 9.785831 34 H 2.952024 3.072492 4.321413 4.695969 6.030478 35 H 4.931567 5.375927 6.850073 6.427573 7.134206 36 H 1.084756 2.125644 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148452 6.475073 6.207052 7.351568 43 H 3.058295 4.074053 6.035942 6.088354 7.362433 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925954 13.247449 13.643395 12.776005 11.401622 33 H 11.073978 12.194325 12.174847 11.023096 9.775343 34 H 6.935543 8.212475 8.681222 7.985621 6.665600 35 H 8.198806 9.057208 8.981771 8.026089 7.048394 36 H 6.270957 7.330052 7.305120 6.205927 4.916737 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632118 9.740530 9.747876 8.641031 7.374936 43 H 8.488657 9.694645 9.918456 8.981518 7.667499 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461629 4.166459 0.000000 34 H 10.071452 5.609848 6.085949 0.000000 35 H 10.100470 8.019547 6.977654 4.187812 0.000000 36 H 8.619197 6.900442 4.881781 3.961065 5.186516 37 H 6.628317 9.737198 9.759496 5.031797 7.667877 38 H 4.579088 11.772755 11.295623 6.810894 8.526320 39 H 2.673641 14.052283 13.176612 8.979814 9.941848 40 H 2.673776 13.254804 11.196079 8.609042 8.220203 41 H 4.593491 10.782646 8.885071 6.287003 6.419731 42 H 11.050445 5.198708 2.576512 4.789809 6.249698 43 H 11.273973 4.796802 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634301 2.242991 0.000000 39 H 8.333622 4.693493 2.450771 0.000000 40 H 6.514518 6.336643 4.950947 4.298020 0.000000 41 H 4.098020 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882466 10.717470 8.887528 43 H 3.194804 6.906397 8.552393 10.579248 9.395707 41 42 43 41 H 0.000000 42 H 6.536416 0.000000 43 H 7.011061 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202531 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409220411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000006 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3249 1777. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3105 2922. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001006 0.000000103 -0.000000507 2 9 0.000000688 0.000001930 -0.000000456 3 9 0.000001245 -0.000000116 0.000000725 4 8 -0.000000441 -0.000000002 -0.000000224 5 1 -0.000000382 0.000000085 -0.000000201 6 7 0.000000863 -0.000000146 0.000000486 7 7 0.000000078 -0.000000115 0.000000053 8 7 0.000000392 -0.000000369 0.000000411 9 7 -0.000000267 -0.000000231 -0.000000051 10 7 -0.000000629 -0.000000645 -0.000000168 11 6 0.000000408 0.000000132 0.000000138 12 6 0.000000905 -0.000000452 0.000000524 13 6 0.000000243 -0.000000648 0.000000412 14 6 0.000000030 -0.000000251 0.000000101 15 6 0.000000618 0.000000434 0.000000161 16 6 0.000000341 0.000000898 -0.000000192 17 6 0.000000593 0.000001389 -0.000000249 18 6 0.000001299 0.000001250 0.000000122 19 6 0.000001567 0.000000717 0.000000424 20 6 0.000001144 0.000000334 0.000000344 21 6 0.000000124 -0.000000236 0.000000172 22 6 -0.000000305 -0.000000128 -0.000000131 23 6 -0.000001157 0.000000056 -0.000000576 24 6 -0.000000744 -0.000000184 -0.000000265 25 6 -0.000000721 -0.000000235 -0.000000255 26 6 -0.000001158 -0.000000148 -0.000000533 27 6 -0.000001167 -0.000000308 -0.000000487 28 6 -0.000000676 -0.000000458 -0.000000216 29 6 -0.000000194 -0.000000470 0.000000035 30 6 -0.000000260 -0.000000441 0.000000033 31 6 -0.000000735 -0.000000405 0.000000120 32 1 0.000000211 0.000000346 -0.000000028 33 1 0.000001241 -0.000000613 0.000000867 34 1 -0.000000106 0.000000889 -0.000000423 35 1 0.000001519 0.000001574 0.000000096 36 1 0.000000352 -0.000000559 0.000000392 37 1 -0.000001563 0.000000164 -0.000000822 38 1 -0.000001547 0.000000015 -0.000000746 39 1 -0.000001520 -0.000000159 -0.000000656 40 1 0.000000132 -0.000000659 0.000000344 41 1 0.000000097 -0.000000498 0.000000255 42 1 0.000000600 -0.000000834 0.000000622 43 1 -0.000000113 -0.000001006 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000027 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.05D-11 DEPred=-6.54D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-9.69191697D-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: 0.76821 0.23179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.525459D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734469 5.275611 7.319864 2 9 0 -1.123717 7.877764 3.771978 3 9 0 3.834754 9.718644 3.963111 4 8 0 3.139289 5.677171 4.877658 5 1 0 3.376056 5.429665 3.957819 6 7 0 5.317162 7.407698 0.969210 7 7 0 4.494000 6.002646 2.518421 8 7 0 4.996586 7.113333 3.109797 9 7 0 2.017310 7.547414 8.471933 10 7 0 -0.449396 9.374781 15.437088 11 6 0 4.706581 6.229375 1.236524 12 6 0 5.477580 7.936976 2.169230 13 6 0 4.934308 7.259653 4.554731 14 6 0 3.530830 6.986904 5.059491 15 6 0 2.381044 8.044351 4.920958 16 6 0 1.044952 7.519987 4.567181 17 6 0 0.091346 8.347371 4.105540 18 6 0 0.283916 9.777835 4.193011 19 6 0 1.559345 10.217585 4.182333 20 6 0 2.589791 9.395656 4.384942 21 6 0 3.040297 7.614706 6.291618 22 6 0 2.291258 6.927540 7.363602 23 6 0 1.091216 5.481701 8.896194 24 6 0 1.333764 6.743505 9.357614 25 6 0 0.942747 7.293563 10.668695 26 6 0 0.245981 6.522732 11.606129 27 6 0 -0.114192 7.052555 12.832137 28 6 0 0.220514 8.374476 13.142542 29 6 0 0.916269 9.154816 12.215226 30 6 0 1.271310 8.614220 10.991332 31 6 0 -0.150237 8.927978 14.412026 32 1 0 4.411132 5.520669 0.476180 33 1 0 5.924885 8.892579 2.399237 34 1 0 0.837915 6.466511 4.696123 35 1 0 -0.579238 10.398145 4.428345 36 1 0 3.647500 8.419847 6.691302 37 1 0 0.582011 4.666735 9.388063 38 1 0 -0.021318 5.496628 11.382626 39 1 0 -0.653754 6.447308 13.551153 40 1 0 1.175506 10.179276 12.456076 41 1 0 1.810187 9.212300 10.267625 42 1 0 5.279396 8.256015 4.810988 43 1 0 5.595643 6.521772 5.015346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246706 0.000000 3 F 5.951431 5.292618 0.000000 4 O 2.845900 4.923247 4.201615 0.000000 5 H 3.744581 5.125981 4.313441 0.981540 0.000000 6 N 7.596861 7.039985 4.062197 4.797272 4.075818 7 N 5.585468 6.053612 4.041086 2.739922 1.910490 8 N 5.634119 6.203301 2.977523 2.938953 2.485960 9 N 2.562880 5.662576 5.324173 4.204220 5.168006 10 N 9.352100 11.780092 12.252523 11.749576 12.726808 11 C 6.837408 6.567959 4.513243 4.002398 3.132935 12 C 6.900926 6.793336 3.015166 4.232009 3.728547 13 C 4.671333 6.139579 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720045 3.692053 2.415368 2.486031 2.958761 16 C 3.618000 2.337408 3.603053 2.806887 3.189799 17 C 4.739984 1.344683 3.989208 4.125057 4.395924 18 C 5.670215 2.401868 3.558765 5.043545 5.340714 19 C 5.856439 3.583570 2.339762 4.857475 5.125917 20 C 5.130314 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874094 3.237230 2.400651 3.214616 22 C 1.743788 5.046260 4.662186 2.909037 3.875535 23 C 1.714952 6.074918 7.057902 4.514581 5.441575 24 C 2.543167 6.206858 6.648839 4.946413 5.920719 25 C 3.989188 7.223314 7.694776 6.401065 7.377734 26 C 4.705632 8.067596 9.028226 7.372824 8.335995 27 C 6.079492 9.153502 10.067861 8.703480 9.673113 28 C 6.767466 9.479513 9.956479 9.170770 10.148325 29 C 6.299385 8.779570 8.771138 8.418774 9.386803 30 C 4.984025 7.641832 7.562201 7.035099 8.002603 31 C 8.196991 10.735978 11.210938 10.596835 11.574255 32 H 7.352591 6.859500 5.487613 4.584221 3.633384 33 H 7.406391 7.252383 2.738016 4.923511 4.573564 34 H 3.017627 2.587214 4.482713 2.439741 2.839420 35 H 6.320956 2.660751 4.490154 6.026352 6.368009 36 H 3.733765 5.619681 3.027369 3.327139 4.060394 37 H 2.444654 6.690338 8.095197 5.282462 6.154372 38 H 4.431440 8.050283 9.367172 7.234407 8.165438 39 H 6.775355 9.894410 11.080564 9.497885 10.455000 40 H 7.123134 9.273454 8.911467 9.030937 9.981062 41 H 4.918592 7.251360 6.640945 6.581443 7.521564 42 H 5.267236 6.497881 2.223773 3.351856 3.512670 43 H 4.666089 6.966668 3.798410 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149554 0.000000 10 N 15.698474 14.237289 13.665100 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200645 14.602478 13 C 3.608941 2.433207 1.453658 4.892459 12.324111 14 C 4.483129 2.890242 2.442484 3.774875 11.368319 15 C 4.964114 3.795435 3.314839 3.603980 10.971346 16 C 5.586572 4.289018 4.231400 4.024093 11.127813 17 C 6.166742 5.234505 5.155166 4.838870 11.390871 18 C 6.429930 5.897551 5.521067 5.127242 11.275171 19 C 5.686898 5.398751 4.754087 5.073481 11.463632 20 C 4.801850 4.315372 3.553542 4.521861 11.462417 21 C 5.792667 4.353045 3.768610 2.409317 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251776 1.377656 6.860268 25 C 10.640890 8.983586 8.579221 2.458635 5.385824 26 C 11.817110 10.045028 9.752164 3.743095 4.826384 27 C 13.052003 11.345064 10.983972 4.878479 3.505833 28 C 13.232555 11.694452 11.182903 5.072188 2.591202 29 C 12.202179 10.805756 10.184571 4.219985 3.506254 30 C 10.875089 9.433783 8.845843 2.835835 4.827424 31 C 14.591539 13.099020 12.550820 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195916 33 H 2.149227 3.226973 2.128932 7.345492 14.520659 34 H 5.902488 4.280714 4.497705 4.100741 11.201944 35 H 7.461630 6.978966 6.604421 5.587426 11.056969 36 H 6.046036 4.896157 4.044031 2.566965 9.704907 37 H 10.040499 8.017499 8.055490 3.346295 7.734352 38 H 11.857098 9.960837 9.809831 4.102908 5.626898 39 H 13.959924 12.182704 11.890830 5.843226 3.488354 40 H 12.521304 11.278902 10.552421 4.848579 3.489119 41 H 10.100296 8.806525 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954376 12.123724 43 H 4.151342 2.778083 2.083250 5.079803 12.381230 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143920 2.696114 1.568245 0.000000 16 C 5.115319 5.056900 3.898079 2.589621 1.478262 17 C 5.832457 5.738400 4.983892 3.819809 2.449376 18 C 6.394712 5.870144 5.300776 4.368356 2.816526 19 C 5.872709 4.960476 4.503156 3.885030 2.437971 20 C 4.941526 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617057 2.687348 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808651 8.382628 6.024783 4.833239 4.740560 25 C 10.211014 9.655029 7.301662 6.185094 5.972341 26 C 11.292109 10.882315 8.499745 7.339220 7.180900 27 C 12.584742 12.072601 9.697716 8.585134 8.354437 28 C 12.902695 12.175456 9.859675 8.844166 8.507134 29 C 11.977336 11.100033 8.855477 7.920879 7.522303 30 C 10.613428 9.796982 7.528761 6.552887 6.197234 31 C 14.299126 13.510753 11.216157 10.236598 9.862482 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195348 5.483972 4.174866 2.766702 2.218417 35 H 7.450251 6.917079 6.345494 5.378435 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728460 5.882162 38 H 11.217546 11.003628 8.618969 7.404101 7.349516 39 H 13.432453 13.013860 10.621768 9.482101 9.286593 40 H 12.407601 11.373432 9.224101 8.393346 7.923966 41 H 9.942220 8.981104 6.797802 5.919262 5.502439 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084227 3.662960 2.647669 22 C 3.118372 4.179773 4.712351 4.634713 3.879837 23 C 4.785092 5.671170 6.420937 6.698375 6.157610 24 C 4.861542 5.630300 6.081321 6.237279 5.773991 25 C 6.106569 6.701522 6.967076 7.141638 6.827671 26 C 7.153996 7.720884 8.096385 8.395809 8.117430 27 C 8.358924 8.824528 9.067532 9.361477 9.173698 28 C 8.657175 9.037966 9.059114 9.245262 9.129723 29 C 7.821881 8.191427 8.071181 8.128370 8.010744 30 C 6.520607 6.991256 6.967505 7.001158 6.781845 31 C 10.016581 10.325653 10.263479 10.451429 10.405233 32 H 5.662573 6.310551 6.998015 6.627917 5.797520 33 H 5.513415 6.102368 5.985134 4.898266 3.913945 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397459 4.404462 3.726551 2.718501 37 H 5.621055 6.457003 7.293886 7.672466 7.171129 38 H 7.188964 7.816355 8.373318 8.753864 8.425431 39 H 9.205868 9.663593 9.977298 10.338645 10.160353 40 H 8.326076 8.617582 8.320717 8.282730 8.231492 41 H 5.995380 6.455526 6.288901 6.172868 5.936949 42 H 4.304846 5.236589 5.258578 4.252263 2.951994 43 H 4.680393 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478681 10.911472 33 H 5.010433 6.458293 8.786859 8.609061 9.785831 34 H 2.952024 3.072491 4.321413 4.695966 6.030475 35 H 4.931567 5.375926 6.850074 6.427571 7.134202 36 H 1.084756 2.125644 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148452 6.475073 6.207053 7.351569 43 H 3.058294 4.074053 6.035941 6.088355 7.362435 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925954 13.247449 13.643395 12.776005 11.401621 33 H 11.073978 12.194324 12.174847 11.023096 9.775344 34 H 6.935541 8.212471 8.681217 7.985615 6.665594 35 H 8.198804 9.057205 8.981764 8.026078 7.048384 36 H 6.270957 7.330053 7.305121 6.205928 4.916739 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632119 9.740531 9.747878 8.641034 7.374938 43 H 8.488657 9.694646 9.918459 8.981522 7.667503 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461629 4.166459 0.000000 34 H 10.071447 5.609850 6.085948 0.000000 35 H 10.100461 8.019550 6.977652 4.187812 0.000000 36 H 8.619199 6.900443 4.881780 3.961065 5.186516 37 H 6.628317 9.737198 9.759495 5.031797 7.667879 38 H 4.579088 11.772755 11.295622 6.810894 8.526322 39 H 2.673641 14.052283 13.176611 8.979811 9.941846 40 H 2.673776 13.254803 11.196080 8.609034 8.220188 41 H 4.593491 10.782646 8.885071 6.286995 6.419718 42 H 11.050447 5.198708 2.576512 4.789809 6.249698 43 H 11.273977 4.796802 3.545864 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634301 2.242991 0.000000 39 H 8.333622 4.693493 2.450771 0.000000 40 H 6.514520 6.336643 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882466 10.717471 8.887532 43 H 3.194804 6.906396 8.552392 10.579249 9.395712 41 42 43 41 H 0.000000 42 H 6.536419 0.000000 43 H 7.011066 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202532 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409774148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2322 22. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2463 1664. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001023 0.000000103 -0.000000510 2 9 0.000000736 0.000001940 -0.000000457 3 9 0.000001200 -0.000000140 0.000000722 4 8 -0.000000439 -0.000000008 -0.000000212 5 1 -0.000000387 0.000000094 -0.000000210 6 7 0.000000883 -0.000000177 0.000000509 7 7 0.000000048 -0.000000094 0.000000072 8 7 0.000000406 -0.000000398 0.000000403 9 7 -0.000000206 -0.000000238 0.000000006 10 7 -0.000000621 -0.000000617 -0.000000101 11 6 0.000000414 0.000000134 0.000000103 12 6 0.000000898 -0.000000407 0.000000544 13 6 0.000000250 -0.000000642 0.000000383 14 6 0.000000077 -0.000000248 0.000000102 15 6 0.000000587 0.000000421 0.000000155 16 6 0.000000342 0.000000867 -0.000000186 17 6 0.000000527 0.000001379 -0.000000254 18 6 0.000001324 0.000001252 0.000000090 19 6 0.000001537 0.000000702 0.000000419 20 6 0.000001229 0.000000393 0.000000386 21 6 0.000000107 -0.000000222 0.000000171 22 6 -0.000000351 -0.000000144 -0.000000144 23 6 -0.000001170 0.000000065 -0.000000579 24 6 -0.000000765 -0.000000184 -0.000000293 25 6 -0.000000728 -0.000000232 -0.000000255 26 6 -0.000001195 -0.000000127 -0.000000528 27 6 -0.000001183 -0.000000273 -0.000000492 28 6 -0.000000668 -0.000000436 -0.000000193 29 6 -0.000000184 -0.000000510 0.000000078 30 6 -0.000000241 -0.000000436 0.000000056 31 6 -0.000000722 -0.000000474 -0.000000019 32 1 0.000000213 0.000000333 -0.000000027 33 1 0.000001248 -0.000000621 0.000000863 34 1 -0.000000098 0.000000896 -0.000000425 35 1 0.000001506 0.000001578 0.000000095 36 1 0.000000362 -0.000000552 0.000000392 37 1 -0.000001562 0.000000166 -0.000000824 38 1 -0.000001571 0.000000024 -0.000000759 39 1 -0.000001537 -0.000000146 -0.000000669 40 1 0.000000161 -0.000000675 0.000000355 41 1 0.000000118 -0.000000507 0.000000263 42 1 0.000000600 -0.000000836 0.000000627 43 1 -0.000000125 -0.000001003 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000654 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 0.000000039 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.74160433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47233 0.52767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000022 0.000004 NO Predicted change in Energy=-1.124028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734433 5.275625 7.319853 2 9 0 -1.123715 7.877746 3.771934 3 9 0 3.834746 9.718647 3.963110 4 8 0 3.139289 5.677174 4.877663 5 1 0 3.376061 5.429666 3.957827 6 7 0 5.317182 7.407696 0.969224 7 7 0 4.494013 6.002646 2.518434 8 7 0 4.996592 7.113336 3.109810 9 7 0 2.017299 7.547420 8.471934 10 7 0 -0.449347 9.374765 15.437115 11 6 0 4.706602 6.229372 1.236537 12 6 0 5.477590 7.936979 2.169243 13 6 0 4.934304 7.259661 4.554743 14 6 0 3.530824 6.986910 5.059494 15 6 0 2.381034 8.044351 4.920948 16 6 0 1.044947 7.519980 4.567160 17 6 0 0.091343 8.347359 4.105507 18 6 0 0.283906 9.777824 4.192975 19 6 0 1.559333 10.217580 4.182309 20 6 0 2.589780 9.395656 4.384931 21 6 0 3.040278 7.614714 6.291615 22 6 0 2.291238 6.927548 7.363598 23 6 0 1.091187 5.481713 8.896185 24 6 0 1.333749 6.743511 9.357612 25 6 0 0.942743 7.293565 10.668698 26 6 0 0.245975 6.522735 11.606131 27 6 0 -0.114185 7.052554 12.832145 28 6 0 0.220537 8.374469 13.142557 29 6 0 0.916294 9.154808 12.215242 30 6 0 1.271322 8.614217 10.991342 31 6 0 -0.150201 8.927967 14.412047 32 1 0 4.411161 5.520662 0.476194 33 1 0 5.924891 8.892583 2.399250 34 1 0 0.837913 6.466504 4.696103 35 1 0 -0.579253 10.398131 4.428298 36 1 0 3.647476 8.419859 6.691300 37 1 0 0.581976 4.666749 9.388052 38 1 0 -0.021335 5.496635 11.382623 39 1 0 -0.653749 6.447307 13.551161 40 1 0 1.175543 10.179264 12.456097 41 1 0 1.810201 9.212296 10.267636 42 1 0 5.279387 8.256025 4.810999 43 1 0 5.595638 6.521784 5.015365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246692 0.000000 3 F 5.951427 5.292617 0.000000 4 O 2.845901 4.923246 4.201615 0.000000 5 H 3.744582 5.125976 4.313441 0.981540 0.000000 6 N 7.596862 7.039977 4.062200 4.797273 4.075819 7 N 5.585469 6.053604 4.041087 2.739922 1.910491 8 N 5.634122 6.203296 2.977525 2.938953 2.485960 9 N 2.562880 5.662604 5.324174 4.204219 5.168005 10 N 9.352100 11.780165 12.252530 11.749574 12.726806 11 C 6.837409 6.567950 4.513245 4.002399 3.132936 12 C 6.900928 6.793331 3.015168 4.232010 3.728548 13 C 4.671339 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959191 1.379047 1.913800 15 C 3.720038 3.692053 2.415368 2.486031 2.958760 16 C 3.617989 2.337407 3.603053 2.806887 3.189795 17 C 4.739970 1.344683 3.989207 4.125056 4.395920 18 C 5.670202 2.401868 3.558764 5.043544 5.340711 19 C 5.856429 3.583570 2.339762 4.857474 5.125915 20 C 5.130306 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237228 2.400650 3.214615 22 C 1.743788 5.046268 4.662185 2.909037 3.875534 23 C 1.714952 6.074925 7.057900 4.514582 5.441576 24 C 2.543167 6.206885 6.648840 4.946412 5.920719 25 C 3.989188 7.223356 7.694778 6.401064 7.377733 26 C 4.705632 8.067636 9.028228 7.372823 8.335994 27 C 6.079492 9.153553 10.067864 8.703479 9.673113 28 C 6.767466 9.479575 9.956484 9.170768 10.148324 29 C 6.299385 8.779635 8.771144 8.418771 9.386802 30 C 4.984024 7.641888 7.562206 7.035097 8.002601 31 C 8.196991 10.736047 11.210944 10.596833 11.574254 32 H 7.352591 6.859489 5.487615 4.584222 3.633384 33 H 7.406393 7.252379 2.738019 4.923512 4.573564 34 H 3.017616 2.587214 4.482713 2.439741 2.839415 35 H 6.320942 2.660751 4.490154 6.026352 6.368006 36 H 3.733768 5.619684 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154372 38 H 4.431440 8.050312 9.367172 7.234406 8.165438 39 H 6.775356 9.894458 11.080567 9.497884 10.454999 40 H 7.123134 9.273525 8.911474 9.030934 9.981060 41 H 4.918591 7.251416 6.640950 6.581441 7.521562 42 H 5.267242 6.497881 2.223773 3.351856 3.512671 43 H 4.666099 6.966667 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630580 6.149552 0.000000 10 N 15.698474 14.237286 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602473 13 C 3.608941 2.433207 1.453658 4.892454 12.324097 14 C 4.483129 2.890241 2.442484 3.774874 11.368316 15 C 4.964114 3.795434 3.314839 3.603989 10.971363 16 C 5.586568 4.289014 4.231398 4.024112 11.127850 17 C 6.166736 5.234500 5.155163 4.838894 11.390928 18 C 6.429926 5.897547 5.521065 5.127265 11.275229 19 C 5.686896 5.398749 4.754086 5.073497 11.463672 20 C 4.801849 4.315371 3.553542 4.521870 11.462439 21 C 5.792667 4.353045 3.768611 2.409316 9.945624 22 C 7.090479 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570370 7.251774 1.377656 6.860268 25 C 10.640890 8.983585 8.579217 2.458635 5.385824 26 C 11.817110 10.045027 9.752161 3.743095 4.826384 27 C 13.052003 11.345062 10.983967 4.878479 3.505833 28 C 13.232554 11.694449 11.182897 5.072188 2.591202 29 C 12.202178 10.805753 10.184564 4.219985 3.506254 30 C 10.875088 9.433780 8.845837 2.835835 4.827424 31 C 14.591538 13.099017 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195919 33 H 2.149227 3.226973 2.128933 7.345490 14.520652 34 H 5.902484 4.280709 4.497703 4.100760 11.201980 35 H 7.461625 6.978962 6.604419 5.587453 11.057043 36 H 6.046036 4.896157 4.044031 2.566960 9.704899 37 H 10.040500 8.017500 8.055492 3.346295 7.734353 38 H 11.857099 9.960836 9.809829 4.102908 5.626899 39 H 13.959925 12.182702 11.890826 5.843226 3.488354 40 H 12.521303 11.278898 10.552413 4.848579 3.489118 41 H 10.100295 8.806522 8.111300 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123709 43 H 4.151342 2.778083 2.083249 5.079793 12.381204 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719884 4.143920 2.696114 1.568245 0.000000 16 C 5.115314 5.056897 3.898079 2.589621 1.478262 17 C 5.832451 5.738396 4.983891 3.819809 2.449376 18 C 6.394707 5.870141 5.300776 4.368356 2.816526 19 C 5.872706 4.960474 4.503156 3.885029 2.437971 20 C 4.941525 3.921282 3.176177 2.672574 1.468644 21 C 5.499965 4.799822 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617058 2.687349 23 C 8.502966 8.397655 6.064550 4.789326 4.902380 24 C 8.808651 8.382626 6.024779 4.833239 4.740567 25 C 10.211014 9.655027 7.301654 6.185092 5.972352 26 C 11.292109 10.882313 8.499739 7.339220 7.180909 27 C 12.584742 12.072598 9.697707 8.585133 8.354449 28 C 12.902695 12.175452 9.859663 8.844164 8.507149 29 C 11.977336 11.100028 8.855464 7.920876 7.522320 30 C 10.613428 9.796978 7.528749 6.552885 6.197249 31 C 14.299126 13.510749 11.216144 10.236596 9.862498 32 H 1.080591 3.137240 4.464567 4.891985 5.499660 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195342 5.483969 4.174865 2.766702 2.218418 35 H 7.450246 6.917076 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315183 7.001916 5.728461 5.882161 38 H 11.217546 11.003627 8.618965 7.404101 7.349521 39 H 13.432454 13.013857 10.621760 9.482100 9.286604 40 H 12.407601 11.373426 9.224086 8.393343 7.923985 41 H 9.942219 8.981099 6.797790 5.919259 5.502455 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892998 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743268 4.084229 3.662960 2.647668 22 C 3.118378 4.179779 4.712356 4.634716 3.879838 23 C 4.785095 5.671174 6.420939 6.698375 6.157609 24 C 4.861558 5.630321 6.081341 6.237291 5.773997 25 C 6.106593 6.701555 6.967109 7.141659 6.827683 26 C 7.154018 7.720915 8.096415 8.395827 8.117440 27 C 8.358951 8.824567 9.067571 9.361502 9.173712 28 C 8.657208 9.038015 9.059164 9.245295 9.129741 29 C 7.821916 8.191479 8.071235 8.128407 8.010764 30 C 6.520638 6.991301 6.967552 7.001190 6.781862 31 C 10.016617 10.325706 10.263535 10.451466 10.405253 32 H 5.662568 6.310543 6.998008 6.627914 5.797519 33 H 5.513413 6.102366 5.985133 4.898266 3.913946 34 H 1.081343 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477774 4.397461 4.404464 3.726550 2.718500 37 H 5.621056 6.457004 7.293885 7.672464 7.171127 38 H 7.188979 7.816376 8.373338 8.753876 8.425436 39 H 9.205893 9.663629 9.977334 10.338669 10.160365 40 H 8.326114 8.617640 8.320779 8.282774 8.231515 41 H 5.995413 6.455573 6.288952 6.172904 5.936968 42 H 4.304846 5.236589 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010434 6.458293 8.786860 8.609059 9.785828 34 H 2.952026 3.072498 4.321418 4.695983 6.030499 35 H 4.931569 5.375933 6.850077 6.427594 7.134242 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475074 6.207048 7.351561 43 H 3.058295 4.074052 6.035942 6.088347 7.362421 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643398 12.776008 11.401623 33 H 11.073975 12.194320 12.174841 11.023090 9.775339 34 H 6.935564 8.212499 8.681249 7.985649 6.665625 35 H 8.198841 9.057253 8.981826 8.026146 7.048442 36 H 6.270953 7.330047 7.305114 6.205920 4.916731 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632112 9.740521 9.747865 8.641019 7.374926 43 H 8.488645 9.694629 9.918438 8.981498 7.667482 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461623 4.166459 0.000000 34 H 10.071482 5.609844 6.085946 0.000000 35 H 10.100531 8.019543 6.977651 4.187812 0.000000 36 H 8.619191 6.900442 4.881781 3.961067 5.186519 37 H 6.628317 9.737199 9.759496 5.031800 7.667879 38 H 4.579089 11.772756 11.295621 6.810911 8.526346 39 H 2.673641 14.052286 13.176608 8.979837 9.941891 40 H 2.673776 13.254806 11.196072 8.609071 8.220266 41 H 4.593491 10.782648 8.885066 6.287027 6.419780 42 H 11.050432 5.198708 2.576512 4.789810 6.249700 43 H 11.273952 4.796802 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634298 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514510 6.336643 4.950947 4.298020 0.000000 41 H 4.098013 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882462 10.717462 8.887515 43 H 3.194806 6.906399 8.552384 10.579233 9.395685 41 42 43 41 H 0.000000 42 H 6.536405 0.000000 43 H 7.011044 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202523 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403693676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000017 0.000007 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1757 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1928. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1756 1314. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000962 0.000000021 -0.000000513 2 9 0.000000486 0.000001866 -0.000000488 3 9 0.000001412 -0.000000069 0.000000645 4 8 -0.000000425 0.000000064 -0.000000233 5 1 -0.000000375 0.000000042 -0.000000224 6 7 0.000000915 0.000000024 0.000000282 7 7 0.000000169 0.000000055 0.000000058 8 7 0.000000364 -0.000000417 0.000000178 9 7 -0.000000359 -0.000000309 -0.000000082 10 7 -0.000000667 -0.000000659 -0.000000250 11 6 0.000000226 -0.000000138 0.000000344 12 6 0.000000951 -0.000000460 0.000000897 13 6 0.000000263 -0.000000656 0.000000356 14 6 -0.000000061 -0.000000262 0.000000084 15 6 0.000000523 0.000000306 0.000000046 16 6 0.000000326 0.000000941 -0.000000186 17 6 0.000001029 0.000001388 -0.000000100 18 6 0.000001318 0.000001224 0.000000157 19 6 0.000001410 0.000000848 0.000000365 20 6 0.000001003 0.000000211 0.000000449 21 6 0.000000119 -0.000000265 0.000000129 22 6 -0.000000297 -0.000000044 -0.000000005 23 6 -0.000001099 0.000000045 -0.000000554 24 6 -0.000000706 -0.000000038 -0.000000316 25 6 -0.000000708 -0.000000235 -0.000000248 26 6 -0.000001126 -0.000000132 -0.000000549 27 6 -0.000001172 -0.000000247 -0.000000455 28 6 -0.000000706 -0.000000483 -0.000000241 29 6 -0.000000219 -0.000000473 0.000000061 30 6 -0.000000262 -0.000000489 0.000000030 31 6 -0.000000689 -0.000000397 0.000000153 32 1 0.000000204 0.000000358 -0.000000085 33 1 0.000001234 -0.000000631 0.000000831 34 1 -0.000000083 0.000001008 -0.000000431 35 1 0.000001541 0.000001578 0.000000115 36 1 0.000000374 -0.000000553 0.000000410 37 1 -0.000001582 0.000000127 -0.000000810 38 1 -0.000001550 -0.000000005 -0.000000740 39 1 -0.000001527 -0.000000157 -0.000000664 40 1 0.000000119 -0.000000655 0.000000337 41 1 0.000000097 -0.000000497 0.000000264 42 1 0.000000598 -0.000000846 0.000000632 43 1 -0.000000106 -0.000000990 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000056 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.05D-11 DEPred=-1.12D-11 R= 9.31D-01 Trust test= 9.31D-01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.74873488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56989 0.43011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 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-0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000026 0.000004 NO Predicted change in Energy=-1.829389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734483 5.275607 7.319869 2 9 0 -1.123718 7.877760 3.771990 3 9 0 3.834751 9.718644 3.963109 4 8 0 3.139292 5.677170 4.877657 5 1 0 3.376057 5.429665 3.957818 6 7 0 5.317158 7.407700 0.969206 7 7 0 4.493997 6.002648 2.518418 8 7 0 4.996584 7.113334 3.109794 9 7 0 2.017313 7.547414 8.471934 10 7 0 -0.449407 9.374785 15.437082 11 6 0 4.706576 6.229377 1.236520 12 6 0 5.477577 7.936978 2.169226 13 6 0 4.934309 7.259654 4.554728 14 6 0 3.530833 6.986904 5.059490 15 6 0 2.381045 8.044350 4.920961 16 6 0 1.044952 7.519985 4.567187 17 6 0 0.091345 8.347368 4.105549 18 6 0 0.283914 9.777832 4.193019 19 6 0 1.559343 10.217583 4.182337 20 6 0 2.589790 9.395655 4.384944 21 6 0 3.040302 7.614705 6.291619 22 6 0 2.291265 6.927538 7.363604 23 6 0 1.091228 5.481698 8.896198 24 6 0 1.333770 6.743504 9.357615 25 6 0 0.942748 7.293563 10.668694 26 6 0 0.245969 6.522737 11.606122 27 6 0 -0.114207 7.052561 12.832129 28 6 0 0.220509 8.374478 13.142539 29 6 0 0.916276 9.154814 12.215228 30 6 0 1.271321 8.614216 10.991336 31 6 0 -0.150246 8.927982 14.412021 32 1 0 4.411125 5.520672 0.476176 33 1 0 5.924884 8.892580 2.399233 34 1 0 0.837917 6.466509 4.696130 35 1 0 -0.579239 10.398142 4.428355 36 1 0 3.647506 8.419846 6.691302 37 1 0 0.582027 4.666730 9.388068 38 1 0 -0.021338 5.496636 11.382615 39 1 0 -0.653780 6.447317 13.551140 40 1 0 1.175521 10.179271 12.456082 41 1 0 1.810208 9.212293 10.267633 42 1 0 5.279396 8.256017 4.810984 43 1 0 5.595646 6.521774 5.015341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246709 0.000000 3 F 5.951432 5.292618 0.000000 4 O 2.845899 4.923246 4.201615 0.000000 5 H 3.744581 5.125981 4.313441 0.981540 0.000000 6 N 7.596862 7.039989 4.062197 4.797273 4.075819 7 N 5.585467 6.053611 4.041084 2.739921 1.910490 8 N 5.634118 6.203302 2.977522 2.938953 2.485960 9 N 2.562880 5.662568 5.324173 4.204221 5.168006 10 N 9.352100 11.780074 12.252522 11.749577 12.726808 11 C 6.837408 6.567960 4.513241 4.002398 3.132935 12 C 6.900926 6.793340 3.015166 4.232010 3.728548 13 C 4.671332 6.139579 2.757838 2.414668 2.476552 14 C 3.356296 4.910817 2.959193 1.379047 1.913800 15 C 3.720046 3.692053 2.415368 2.486031 2.958762 16 C 3.618003 2.337407 3.603053 2.806887 3.189799 17 C 4.739987 1.344683 3.989208 4.125057 4.395925 18 C 5.670218 2.401868 3.558765 5.043545 5.340714 19 C 5.856442 3.583570 2.339762 4.857475 5.125917 20 C 5.130316 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874094 3.237231 2.400651 3.214616 22 C 1.743788 5.046258 4.662187 2.909037 3.875535 23 C 1.714952 6.074915 7.057903 4.514581 5.441575 24 C 2.543167 6.206850 6.648839 4.946413 5.920720 25 C 3.989188 7.223302 7.694776 6.401065 7.377734 26 C 4.705632 8.067574 9.028224 7.372824 8.335995 27 C 6.079492 9.153479 10.067859 8.703481 9.673114 28 C 6.767466 9.479496 9.956478 9.170771 10.148325 29 C 6.299385 8.779562 8.771139 8.418774 9.386804 30 C 4.984024 7.641828 7.562203 7.035099 8.002603 31 C 8.196991 10.735961 11.210937 10.596836 11.574255 32 H 7.352592 6.859500 5.487611 4.584221 3.633384 33 H 7.406391 7.252387 2.738018 4.923512 4.573564 34 H 3.017629 2.587214 4.482713 2.439741 2.839420 35 H 6.320960 2.660751 4.490154 6.026352 6.368009 36 H 3.733764 5.619681 3.027371 3.327139 4.060394 37 H 2.444654 6.690337 8.095198 5.282462 6.154372 38 H 4.431440 8.050254 9.367169 7.234407 8.165439 39 H 6.775355 9.894381 11.080561 9.497886 10.455000 40 H 7.123134 9.273451 8.911468 9.030937 9.981062 41 H 4.918592 7.251364 6.640948 6.581443 7.521564 42 H 5.267235 6.497881 2.223774 3.351856 3.512671 43 H 4.666086 6.966668 3.798410 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630581 6.149555 0.000000 10 N 15.698475 14.237290 13.665102 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200647 14.602480 13 C 3.608941 2.433207 1.453658 4.892461 12.324115 14 C 4.483130 2.890241 2.442484 3.774875 11.368319 15 C 4.964116 3.795434 3.314839 3.603978 10.971341 16 C 5.586575 4.289018 4.231401 4.024088 11.127803 17 C 6.166745 5.234505 5.155166 4.838863 11.390857 18 C 6.429932 5.897550 5.521067 5.127236 11.275157 19 C 5.686899 5.398749 4.754086 5.073478 11.463623 20 C 4.801850 4.315370 3.553541 4.521859 11.462413 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251776 1.377656 6.860268 25 C 10.640891 8.983586 8.579222 2.458635 5.385824 26 C 11.817111 10.045028 9.752166 3.743095 4.826384 27 C 13.052003 11.345065 10.983974 4.878479 3.505833 28 C 13.232555 11.694452 11.182905 5.072188 2.591202 29 C 12.202180 10.805756 10.184571 4.219985 3.506254 30 C 10.875089 9.433783 8.845843 2.835835 4.827425 31 C 14.591540 13.099021 12.550822 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195915 33 H 2.149227 3.226972 2.128932 7.345494 14.520662 34 H 5.902492 4.280715 4.497706 4.100734 11.201933 35 H 7.461632 6.978965 6.604421 5.587420 11.056951 36 H 6.046037 4.896156 4.044031 2.566966 9.704910 37 H 10.040499 8.017498 8.055490 3.346295 7.734352 38 H 11.857099 9.960837 9.809833 4.102908 5.626899 39 H 13.959925 12.182705 11.890833 5.843226 3.488354 40 H 12.521305 11.278901 10.552421 4.848579 3.489119 41 H 10.100297 8.806525 8.111306 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954377 12.123728 43 H 4.151341 2.778083 2.083250 5.079806 12.381236 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143921 2.696114 1.568245 0.000000 16 C 5.115320 5.056903 3.898079 2.589621 1.478262 17 C 5.832458 5.738403 4.983892 3.819809 2.449376 18 C 6.394712 5.870146 5.300776 4.368356 2.816526 19 C 5.872708 4.960477 4.503156 3.885030 2.437971 20 C 4.941525 3.921283 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622862 6.176821 3.871145 2.617057 2.687347 23 C 8.502966 8.397655 6.064550 4.789325 4.902379 24 C 8.808651 8.382629 6.024784 4.833240 4.740558 25 C 10.211013 9.655031 7.301664 6.185094 5.972338 26 C 11.292109 10.882316 8.499749 7.339221 7.180894 27 C 12.584742 12.072603 9.697720 8.585134 8.354431 28 C 12.902695 12.175458 9.859678 8.844166 8.507129 29 C 11.977336 11.100034 8.855478 7.920879 7.522302 30 C 10.613428 9.796982 7.528761 6.552887 6.197233 31 C 14.299126 13.510755 11.216160 10.236598 9.862478 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195349 5.483974 4.174866 2.766701 2.218417 35 H 7.450252 6.917082 6.345494 5.378435 3.813959 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728459 5.882162 38 H 11.217545 11.003630 8.618974 7.404102 7.349508 39 H 13.432452 13.013862 10.621773 9.482102 9.286586 40 H 12.407601 11.373432 9.224101 8.393346 7.923965 41 H 9.942220 8.981104 6.797801 5.919261 5.502441 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743266 4.084227 3.662961 2.647670 22 C 3.118371 4.179771 4.712350 4.634713 3.879837 23 C 4.785090 5.671168 6.420936 6.698374 6.157610 24 C 4.861537 5.630293 6.081316 6.237276 5.773989 25 C 6.106562 6.701512 6.967067 7.141632 6.827668 26 C 7.153984 7.720867 8.096369 8.395798 8.117424 27 C 8.358911 8.824510 9.067515 9.361465 9.173692 28 C 8.657166 9.037953 9.059102 9.245254 9.129719 29 C 7.821877 8.191421 8.071176 8.128367 8.010743 30 C 6.520604 6.991252 6.967502 7.001157 6.781845 31 C 10.016571 10.325640 10.263466 10.451420 10.405229 32 H 5.662574 6.310552 6.998014 6.627916 5.797519 33 H 5.513418 6.102372 5.985138 4.898269 3.913948 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397460 4.404463 3.726552 2.718502 37 H 5.621055 6.457002 7.293886 7.672467 7.171129 38 H 7.188948 7.816333 8.373298 8.753850 8.425422 39 H 9.205853 9.663571 9.977276 10.338631 10.160344 40 H 8.326074 8.617581 8.320717 8.282731 8.231493 41 H 5.995382 6.455530 6.288907 6.172874 5.936952 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680393 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050966 9.478681 10.911471 33 H 5.010434 6.458294 8.786860 8.609062 9.785833 34 H 2.952023 3.072488 4.321410 4.695960 6.030466 35 H 4.931567 5.375925 6.850073 6.427565 7.134191 36 H 1.084756 2.125644 4.475359 3.908033 4.940028 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207054 7.351571 43 H 3.058294 4.074053 6.035941 6.088357 7.362439 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247448 13.643394 12.776005 11.401621 33 H 11.073981 12.194327 12.174849 11.023098 9.775345 34 H 6.935528 8.212458 8.681207 7.985609 6.665591 35 H 8.198785 9.057184 8.981749 8.026072 7.048381 36 H 6.270960 7.330055 7.305123 6.205929 4.916740 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632123 9.740535 9.747881 8.641035 7.374939 43 H 8.488665 9.694654 9.918465 8.981524 7.667503 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461632 4.166459 0.000000 34 H 10.071437 5.609852 6.085951 0.000000 35 H 10.100445 8.019549 6.977655 4.187812 0.000000 36 H 8.619201 6.900442 4.881781 3.961064 5.186517 37 H 6.628317 9.737198 9.759496 5.031795 7.667879 38 H 4.579089 11.772753 11.295625 6.810877 8.526297 39 H 2.673642 14.052281 13.176615 8.979796 9.941820 40 H 2.673776 13.254803 11.196081 8.609031 8.220187 41 H 4.593491 10.782646 8.885072 6.286996 6.419724 42 H 11.050451 5.198708 2.576512 4.789809 6.249697 43 H 11.273983 4.796802 3.545863 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634304 2.242991 0.000000 39 H 8.333625 4.693493 2.450771 0.000000 40 H 6.514520 6.336643 4.950947 4.298020 0.000000 41 H 4.098022 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882472 10.717477 8.887532 43 H 3.194803 6.906396 8.552403 10.579259 9.395712 41 42 43 41 H 0.000000 42 H 6.536417 0.000000 43 H 7.011063 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202534 0.0637675 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4411327615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000033 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2572 1356. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001074 0.000000186 -0.000000557 2 9 0.000000638 0.000001909 -0.000000519 3 9 0.000001349 -0.000000076 0.000000711 4 8 -0.000000446 0.000000002 -0.000000148 5 1 -0.000000365 0.000000131 -0.000000234 6 7 0.000000884 -0.000000245 0.000000678 7 7 -0.000000018 -0.000000286 0.000000052 8 7 0.000000431 -0.000000333 0.000000501 9 7 -0.000000112 -0.000000235 0.000000002 10 7 -0.000000592 -0.000000575 0.000000065 11 6 0.000000530 0.000000265 -0.000000007 12 6 0.000000853 -0.000000338 0.000000284 13 6 0.000000210 -0.000000668 0.000000465 14 6 0.000000131 -0.000000176 0.000000116 15 6 0.000000364 0.000000247 0.000000206 16 6 0.000000372 0.000000863 -0.000000166 17 6 0.000000754 0.000001378 -0.000000218 18 6 0.000001291 0.000001283 0.000000075 19 6 0.000001472 0.000000699 0.000000412 20 6 0.000001168 0.000000354 0.000000432 21 6 0.000000086 -0.000000235 0.000000166 22 6 -0.000000358 -0.000000178 -0.000000195 23 6 -0.000001255 0.000000039 -0.000000614 24 6 -0.000000720 -0.000000203 -0.000000265 25 6 -0.000000749 -0.000000230 -0.000000256 26 6 -0.000001222 -0.000000141 -0.000000456 27 6 -0.000001108 -0.000000171 -0.000000452 28 6 -0.000000654 -0.000000392 -0.000000090 29 6 -0.000000275 -0.000000591 0.000000165 30 6 -0.000000274 -0.000000350 0.000000073 31 6 -0.000000684 -0.000000617 -0.000000390 32 1 0.000000241 0.000000325 0.000000015 33 1 0.000001229 -0.000000639 0.000000870 34 1 -0.000000089 0.000000968 -0.000000435 35 1 0.000001509 0.000001579 0.000000061 36 1 0.000000356 -0.000000545 0.000000378 37 1 -0.000001568 0.000000171 -0.000000820 38 1 -0.000001545 0.000000012 -0.000000759 39 1 -0.000001483 -0.000000162 -0.000000671 40 1 0.000000151 -0.000000684 0.000000332 41 1 0.000000087 -0.000000496 0.000000233 42 1 0.000000605 -0.000000828 0.000000624 43 1 -0.000000119 -0.000001015 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000096 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -3.91D-11 DEPred=-1.83D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.45785280D-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: 0.08920 0.91080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.684246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734483 5.275601 7.319869 2 9 0 -1.123712 7.877806 3.772009 3 9 0 3.834779 9.718638 3.963126 4 8 0 3.139279 5.677166 4.877650 5 1 0 3.376040 5.429663 3.957809 6 7 0 5.317143 7.407698 0.969199 7 7 0 4.493982 6.002641 2.518408 8 7 0 4.996579 7.113321 3.109787 9 7 0 2.017321 7.547406 8.471935 10 7 0 -0.449442 9.374795 15.437063 11 6 0 4.706556 6.229377 1.236510 12 6 0 5.477572 7.936967 2.169222 13 6 0 4.934311 7.259632 4.554722 14 6 0 3.530834 6.986894 5.059489 15 6 0 2.381057 8.044353 4.920968 16 6 0 1.044958 7.520004 4.567197 17 6 0 0.091358 8.347400 4.105566 18 6 0 0.283943 9.777861 4.193041 19 6 0 1.559376 10.217600 4.182358 20 6 0 2.589814 9.395659 4.384959 21 6 0 3.040314 7.614694 6.291622 22 6 0 2.291272 6.927529 7.363605 23 6 0 1.091228 5.481693 8.896196 24 6 0 1.333774 6.743497 9.357616 25 6 0 0.942749 7.293559 10.668693 26 6 0 0.246033 6.522710 11.606149 27 6 0 -0.114152 7.052538 12.832152 28 6 0 0.220492 8.374481 13.142529 29 6 0 0.916199 9.154838 12.215191 30 6 0 1.271253 8.614237 10.991303 31 6 0 -0.150273 8.927989 14.412006 32 1 0 4.411097 5.520678 0.476163 33 1 0 5.924885 8.892566 2.399232 34 1 0 0.837911 6.466530 4.696137 35 1 0 -0.579204 10.398179 4.428382 36 1 0 3.647527 8.419827 6.691307 37 1 0 0.582017 4.666729 9.388063 38 1 0 -0.021214 5.496588 11.382670 39 1 0 -0.653675 6.447277 13.551186 40 1 0 1.175389 10.179315 12.456019 41 1 0 1.810092 9.212330 10.267579 42 1 0 5.279411 8.255989 4.810984 43 1 0 5.595642 6.521742 5.015329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246718 0.000000 3 F 5.951433 5.292620 0.000000 4 O 2.845899 4.923245 4.201615 0.000000 5 H 3.744582 5.125982 4.313442 0.981540 0.000000 6 N 7.596861 7.039983 4.062197 4.797272 4.075818 7 N 5.585468 6.053614 4.041088 2.739923 1.910490 8 N 5.634117 6.203300 2.977523 2.938952 2.485959 9 N 2.562880 5.662557 5.324168 4.204221 5.168006 10 N 9.352100 11.780030 12.252511 11.749579 12.726809 11 C 6.837409 6.567960 4.513244 4.002398 3.132935 12 C 6.900924 6.793333 3.015164 4.232008 3.728546 13 C 4.671329 6.139578 2.757838 2.414668 2.476550 14 C 3.356296 4.910817 2.959192 1.379046 1.913800 15 C 3.720050 3.692052 2.415368 2.486031 2.958762 16 C 3.618010 2.337407 3.603054 2.806887 3.189800 17 C 4.739995 1.344683 3.989209 4.125056 4.395926 18 C 5.670226 2.401868 3.558765 5.043544 5.340714 19 C 5.856449 3.583571 2.339762 4.857475 5.125918 20 C 5.130319 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874093 3.237229 2.400651 3.214616 22 C 1.743788 5.046256 4.662184 2.909038 3.875535 23 C 1.714952 6.074916 7.057901 4.514581 5.441576 24 C 2.543168 6.206842 6.648835 4.946413 5.920720 25 C 3.989188 7.223285 7.694769 6.401066 7.377735 26 C 4.705631 8.067604 9.028226 7.372823 8.335995 27 C 6.079492 9.153494 10.067858 8.703480 9.673114 28 C 6.767467 9.479463 9.956469 9.170772 10.148326 29 C 6.299385 8.779485 8.771121 8.418777 9.386805 30 C 4.984025 7.641753 7.562185 7.035102 8.002605 31 C 8.196991 10.735921 11.210926 10.596837 11.574257 32 H 7.352593 6.859502 5.487616 4.584222 3.633384 33 H 7.406387 7.252377 2.738011 4.923510 4.573562 34 H 3.017635 2.587214 4.482715 2.439741 2.839423 35 H 6.320969 2.660751 4.490154 6.026352 6.368010 36 H 3.733763 5.619680 3.027366 3.327139 4.060394 37 H 2.444654 6.690335 8.095196 5.282462 6.154372 38 H 4.431440 8.050332 9.367178 7.234405 8.165438 39 H 6.775355 9.894424 11.080565 9.497884 10.455000 40 H 7.123134 9.273340 8.911443 9.030941 9.981064 41 H 4.918593 7.251247 6.640921 6.581448 7.521567 42 H 5.267232 6.497882 2.223773 3.351855 3.512669 43 H 4.666082 6.966668 3.798409 2.601150 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197523 6.630583 6.149556 0.000000 10 N 15.698474 14.237294 13.665107 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200645 14.602482 13 C 3.608941 2.433206 1.453658 4.892464 12.324126 14 C 4.483129 2.890243 2.442484 3.774875 11.368321 15 C 4.964112 3.795436 3.314838 3.603974 10.971329 16 C 5.586570 4.289020 4.231400 4.024080 11.127780 17 C 6.166739 5.234507 5.155165 4.838853 11.390823 18 C 6.429925 5.897552 5.521065 5.127227 11.275121 19 C 5.686893 5.398752 4.754085 5.073472 11.463597 20 C 4.801846 4.315373 3.553540 4.521854 11.462397 21 C 5.792666 4.353046 3.768610 2.409317 9.945625 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247504 7.169136 2.303219 7.766135 24 C 9.309883 7.570373 7.251777 1.377656 6.860268 25 C 10.640889 8.983589 8.579223 2.458635 5.385824 26 C 11.817109 10.045028 9.752163 3.743095 4.826384 27 C 13.052002 11.345065 10.983972 4.878480 3.505833 28 C 13.232554 11.694456 11.182908 5.072189 2.591202 29 C 12.202178 10.805762 10.184580 4.219985 3.506254 30 C 10.875087 9.433789 8.845852 2.835835 4.827425 31 C 14.591538 13.099025 12.550827 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195913 33 H 2.149227 3.226973 2.128932 7.345491 14.520663 34 H 5.902489 4.280719 4.497706 4.100726 11.201910 35 H 7.461624 6.978966 6.604418 5.587412 11.056908 36 H 6.046035 4.896158 4.044030 2.566969 9.704916 37 H 10.040498 8.017500 8.055490 3.346295 7.734352 38 H 11.857098 9.960835 9.809825 4.102908 5.626898 39 H 13.959923 12.182704 11.890828 5.843226 3.488354 40 H 12.521303 11.278909 10.552434 4.848579 3.489119 41 H 10.100295 8.806533 8.111321 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954380 12.123739 43 H 4.151342 2.778081 2.083250 5.079813 12.381257 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719885 4.143916 2.696114 1.568245 0.000000 16 C 5.115319 5.056897 3.898079 2.589621 1.478261 17 C 5.832457 5.738396 4.983892 3.819809 2.449376 18 C 6.394710 5.870138 5.300775 4.368355 2.816525 19 C 5.872707 4.960470 4.503156 3.885031 2.437972 20 C 4.941525 3.921278 3.176177 2.672575 1.468644 21 C 5.499965 4.799820 2.594247 1.467274 1.580481 22 C 6.622862 6.176819 3.871146 2.617057 2.687347 23 C 8.502966 8.397653 6.064549 4.789325 4.902380 24 C 8.808651 8.382627 6.024786 4.833240 4.740556 25 C 10.211013 9.655030 7.301668 6.185094 5.972333 26 C 11.292109 10.882312 8.499743 7.339220 7.180903 27 C 12.584742 12.072600 9.697717 8.585134 8.354436 28 C 12.902695 12.175458 9.859686 8.844167 8.507120 29 C 11.977335 11.100037 8.855496 7.920882 7.522279 30 C 10.613428 9.796986 7.528780 6.552890 6.197209 31 C 14.299126 13.510756 11.216170 10.236600 9.862467 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054631 4.431403 34 H 5.195351 5.483971 4.174866 2.766701 2.218417 35 H 7.450249 6.917073 6.345494 5.378436 3.813959 36 H 5.972807 4.902190 2.750792 2.174797 2.208852 37 H 9.268307 9.315181 7.001914 5.728459 5.882162 38 H 11.217546 11.003623 8.618957 7.404099 7.349531 39 H 13.432453 13.013857 10.621764 9.482100 9.286598 40 H 12.407600 11.373438 9.224128 8.393350 7.923932 41 H 9.942219 8.981110 6.797831 5.919267 5.502401 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638949 3.743266 4.084228 3.662962 2.647670 22 C 3.118369 4.179770 4.712350 4.634714 3.879836 23 C 4.785090 5.671169 6.420937 6.698377 6.157610 24 C 4.861531 5.630287 6.081310 6.237273 5.773986 25 C 6.106551 6.701498 6.967054 7.141623 6.827662 26 C 7.154000 7.720892 8.096395 8.395818 8.117434 27 C 8.358920 8.824523 9.067530 9.361477 9.173697 28 C 8.657147 9.037926 9.059075 9.245235 9.129706 29 C 7.821833 8.191358 8.071108 8.128318 8.010713 30 C 6.520559 6.991189 6.967436 7.001108 6.781815 31 C 10.016550 10.325608 10.263434 10.451397 10.405214 32 H 5.662575 6.310552 6.998014 6.627916 5.797520 33 H 5.513410 6.102362 5.985126 4.898257 3.913938 34 H 1.081343 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477771 4.397459 4.404463 3.726552 2.718501 37 H 5.621054 6.457001 7.293886 7.672468 7.171129 38 H 7.188992 7.816396 8.373361 8.753897 8.425449 39 H 9.205876 9.663606 9.977314 10.338659 10.160359 40 H 8.326011 8.617488 8.320616 8.282656 8.231448 41 H 5.995311 6.455429 6.288797 6.172790 5.936901 42 H 4.304845 5.236589 5.258578 4.252263 2.951995 43 H 4.680392 5.870080 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822995 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478681 10.911471 33 H 5.010430 6.458290 8.786857 8.609059 9.785831 34 H 2.952021 3.072485 4.321409 4.695953 6.030455 35 H 4.931568 5.375926 6.850076 6.427560 7.134177 36 H 1.084756 2.125644 4.475359 3.908035 4.940031 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148452 6.475072 6.207056 7.351575 43 H 3.058295 4.074055 6.035941 6.088362 7.362448 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247450 13.643393 12.776001 11.401618 33 H 11.073974 12.194322 12.174849 11.023102 9.775349 34 H 6.935542 8.212464 8.681188 7.985569 6.665549 35 H 8.198818 9.057203 8.981716 8.025990 7.048302 36 H 6.270956 7.330054 7.305128 6.205940 4.916751 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632116 9.740531 9.747889 8.641055 7.374959 43 H 8.488653 9.694649 9.918481 8.981559 7.667538 31 32 33 34 35 31 C 0.000000 32 H 15.054022 0.000000 33 H 13.461633 4.166458 0.000000 34 H 10.071415 5.609855 6.085945 0.000000 35 H 10.100406 8.019549 6.977643 4.187812 0.000000 36 H 8.619206 6.900443 4.881777 3.961062 5.186518 37 H 6.628317 9.737199 9.759493 5.031793 7.667881 38 H 4.579089 11.772758 11.295615 6.810918 8.526375 39 H 2.673642 14.052285 13.176607 8.979816 9.941867 40 H 2.673776 13.254797 11.196089 8.608974 8.220064 41 H 4.593491 10.782641 8.885081 6.286933 6.419595 42 H 11.050461 5.198708 2.576512 4.789809 6.249698 43 H 11.274002 4.796801 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333621 4.693493 2.450771 0.000000 40 H 6.514536 6.336643 4.950947 4.298020 0.000000 41 H 4.098042 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882453 10.717466 8.887561 43 H 3.194805 6.906397 8.552371 10.579242 9.395762 41 42 43 41 H 0.000000 42 H 6.536451 0.000000 43 H 7.011119 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202540 0.0637676 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4415792289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000040 0.000034 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1843 675. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000928 0.000000115 -0.000000514 2 9 0.000000670 0.000001948 -0.000000466 3 9 0.000001348 -0.000000129 0.000000622 4 8 -0.000000406 -0.000000048 -0.000000227 5 1 -0.000000425 0.000000022 -0.000000253 6 7 0.000000847 -0.000000254 0.000000627 7 7 -0.000000002 -0.000000069 0.000000084 8 7 0.000000521 -0.000000433 0.000000601 9 7 -0.000000176 -0.000000224 0.000000037 10 7 -0.000000718 -0.000000440 0.000000249 11 6 0.000000462 0.000000142 -0.000000098 12 6 0.000000841 -0.000000311 0.000000421 13 6 0.000000260 -0.000000578 0.000000354 14 6 0.000000108 -0.000000107 0.000000199 15 6 0.000000480 0.000000249 0.000000204 16 6 0.000000360 0.000000839 -0.000000225 17 6 0.000000645 0.000001323 -0.000000198 18 6 0.000001267 0.000001376 0.000000023 19 6 0.000001427 0.000000771 0.000000431 20 6 0.000001221 0.000000325 0.000000548 21 6 0.000000128 -0.000000169 0.000000054 22 6 -0.000000471 -0.000000169 -0.000000186 23 6 -0.000001229 0.000000028 -0.000000581 24 6 -0.000000764 -0.000000161 -0.000000321 25 6 -0.000000741 -0.000000253 -0.000000260 26 6 -0.000001215 -0.000000136 -0.000000469 27 6 -0.000001175 -0.000000225 -0.000000469 28 6 -0.000000663 -0.000000334 -0.000000112 29 6 -0.000000257 -0.000000568 0.000000138 30 6 -0.000000234 -0.000000370 0.000000085 31 6 -0.000000593 -0.000000762 -0.000000546 32 1 0.000000199 0.000000317 -0.000000003 33 1 0.000001262 -0.000000642 0.000000879 34 1 -0.000000090 0.000000961 -0.000000435 35 1 0.000001523 0.000001518 0.000000101 36 1 0.000000367 -0.000000566 0.000000404 37 1 -0.000001530 0.000000177 -0.000000813 38 1 -0.000001544 0.000000039 -0.000000760 39 1 -0.000001521 -0.000000133 -0.000000679 40 1 0.000000158 -0.000000697 0.000000348 41 1 0.000000125 -0.000000524 0.000000251 42 1 0.000000614 -0.000000834 0.000000632 43 1 -0.000000153 -0.000001013 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000046 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 4.55D-12 DEPred=-5.68D-12 R=-8.00D-01 Trust test=-8.00D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.01235536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81134 0.18866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 -0.00000 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-0.00000 -0.00001 0.00015 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.262387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734421 5.275628 7.319849 2 9 0 -1.123712 7.877753 3.771922 3 9 0 3.834750 9.718647 3.963114 4 8 0 3.139284 5.677175 4.877663 5 1 0 3.376057 5.429667 3.957827 6 7 0 5.317186 7.407693 0.969227 7 7 0 4.494014 6.002644 2.518437 8 7 0 4.996594 7.113334 3.109813 9 7 0 2.017296 7.547420 8.471933 10 7 0 -0.449338 9.374762 15.437120 11 6 0 4.706605 6.229369 1.236540 12 6 0 5.477592 7.936976 2.169247 13 6 0 4.934303 7.259658 4.554746 14 6 0 3.530821 6.986910 5.059495 15 6 0 2.381033 8.044353 4.920947 16 6 0 1.044947 7.519984 4.567155 17 6 0 0.091345 8.347365 4.105499 18 6 0 0.283910 9.777829 4.192967 19 6 0 1.559338 10.217583 4.182306 20 6 0 2.589783 9.395658 4.384931 21 6 0 3.040274 7.614715 6.291614 22 6 0 2.291231 6.927549 7.363596 23 6 0 1.091177 5.481715 8.896182 24 6 0 1.333744 6.743512 9.357611 25 6 0 0.942742 7.293565 10.668699 26 6 0 0.245992 6.522729 11.606140 27 6 0 -0.114166 7.052546 12.832155 28 6 0 0.220540 8.374467 13.142560 29 6 0 0.916280 9.154812 12.215237 30 6 0 1.271306 8.614221 10.991337 31 6 0 -0.150194 8.927963 14.412051 32 1 0 4.411164 5.520660 0.476196 33 1 0 5.924895 8.892580 2.399254 34 1 0 0.837911 6.466509 4.696096 35 1 0 -0.579249 10.398138 4.428287 36 1 0 3.647472 8.419858 6.691301 37 1 0 0.581963 4.666752 9.388047 38 1 0 -0.021305 5.496624 11.382638 39 1 0 -0.653716 6.447294 13.551177 40 1 0 1.175518 10.179272 12.456088 41 1 0 1.810172 9.212305 10.267625 42 1 0 5.279387 8.256022 4.811003 43 1 0 5.595634 6.521780 5.015369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246691 0.000000 3 F 5.951426 5.292617 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125974 4.313442 0.981540 0.000000 6 N 7.596861 7.039973 4.062201 4.797272 4.075818 7 N 5.585469 6.053602 4.041089 2.739922 1.910490 8 N 5.634122 6.203295 2.977526 2.938953 2.485960 9 N 2.562880 5.662611 5.324174 4.204219 5.168005 10 N 9.352100 11.780181 12.252530 11.749574 12.726806 11 C 6.837408 6.567947 4.513246 4.002398 3.132935 12 C 6.900928 6.793327 3.015168 4.232009 3.728547 13 C 4.671340 6.139576 2.757838 2.414668 2.476552 14 C 3.356299 4.910817 2.959191 1.379047 1.913800 15 C 3.720037 3.692052 2.415368 2.486031 2.958760 16 C 3.617988 2.337407 3.603053 2.806886 3.189794 17 C 4.739970 1.344683 3.989207 4.125056 4.395919 18 C 5.670202 2.401868 3.558764 5.043544 5.340710 19 C 5.856428 3.583570 2.339762 4.857474 5.125915 20 C 5.130306 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874097 3.237227 2.400650 3.214615 22 C 1.743788 5.046271 4.662184 2.909037 3.875534 23 C 1.714952 6.074930 7.057900 4.514582 5.441576 24 C 2.543167 6.206893 6.648840 4.946412 5.920719 25 C 3.989188 7.223368 7.694778 6.401063 7.377733 26 C 4.705632 8.067661 9.028230 7.372822 8.335994 27 C 6.079493 9.153578 10.067866 8.703478 9.673112 28 C 6.767467 9.479589 9.956484 9.170768 10.148324 29 C 6.299385 8.779637 8.771142 8.418771 9.386802 30 C 4.984025 7.641888 7.562204 7.035097 8.002601 31 C 8.196991 10.736062 11.210944 10.596832 11.574254 32 H 7.352590 6.859486 5.487617 4.584221 3.633384 33 H 7.406393 7.252375 2.738019 4.923511 4.573564 34 H 3.017616 2.587213 4.482713 2.439741 2.839414 35 H 6.320942 2.660751 4.490154 6.026352 6.368005 36 H 3.733768 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690346 8.095195 5.282463 6.154372 38 H 4.431440 8.050346 9.367176 7.234405 8.165438 39 H 6.775356 9.894491 11.080570 9.497883 10.454999 40 H 7.123134 9.273521 8.911470 9.030934 9.981060 41 H 4.918592 7.251404 6.640946 6.581441 7.521562 42 H 5.267242 6.497881 2.223773 3.351856 3.512671 43 H 4.666100 6.966666 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630580 6.149551 0.000000 10 N 15.698473 14.237285 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602472 13 C 3.608941 2.433207 1.453658 4.892453 12.324095 14 C 4.483129 2.890241 2.442484 3.774873 11.368316 15 C 4.964113 3.795434 3.314839 3.603991 10.971366 16 C 5.586566 4.289013 4.231397 4.024116 11.127858 17 C 6.166733 5.234499 5.155161 4.838900 11.390940 18 C 6.429923 5.897546 5.521064 5.127271 11.275242 19 C 5.686895 5.398749 4.754086 5.073500 11.463680 20 C 4.801849 4.315372 3.553542 4.521871 11.462442 21 C 5.792667 4.353045 3.768611 2.409316 9.945623 22 C 7.090479 5.402154 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570370 7.251773 1.377656 6.860268 25 C 10.640890 8.983584 8.579216 2.458635 5.385824 26 C 11.817110 10.045025 9.752159 3.743095 4.826384 27 C 13.052002 11.345061 10.983965 4.878479 3.505833 28 C 13.232554 11.694449 11.182896 5.072188 2.591202 29 C 12.202178 10.805753 10.184564 4.219985 3.506254 30 C 10.875088 9.433781 8.845837 2.835835 4.827424 31 C 14.591538 13.099016 12.550812 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195920 33 H 2.149227 3.226973 2.128933 7.345490 14.520650 34 H 5.902482 4.280708 4.497702 4.100764 11.201988 35 H 7.461622 6.978961 6.604418 5.587460 11.057060 36 H 6.046036 4.896157 4.044031 2.566958 9.704897 37 H 10.040499 8.017500 8.055492 3.346295 7.734353 38 H 11.857099 9.960834 9.809826 4.102908 5.626899 39 H 13.959924 12.182701 11.890823 5.843226 3.488354 40 H 12.521303 11.278898 10.552414 4.848579 3.489118 41 H 10.100295 8.806523 8.111302 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123706 43 H 4.151342 2.778082 2.083249 5.079791 12.381199 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070788 3.611935 1.516220 0.000000 15 C 4.719884 4.143919 2.696115 1.568245 0.000000 16 C 5.115313 5.056895 3.898078 2.589621 1.478262 17 C 5.832448 5.738393 4.983891 3.819809 2.449376 18 C 6.394706 5.870138 5.300775 4.368356 2.816526 19 C 5.872706 4.960473 4.503156 3.885030 2.437971 20 C 4.941526 3.921282 3.176177 2.672574 1.468644 21 C 5.499965 4.799821 2.594248 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617058 2.687350 23 C 8.502966 8.397655 6.064550 4.789326 4.902380 24 C 8.808651 8.382626 6.024778 4.833239 4.740569 25 C 10.211014 9.655026 7.301652 6.185092 5.972354 26 C 11.292110 10.882311 8.499734 7.339219 7.180915 27 C 12.584743 12.072596 9.697702 8.585132 8.354455 28 C 12.902695 12.175451 9.859661 8.844163 8.507152 29 C 11.977336 11.100028 8.855464 7.920876 7.522320 30 C 10.613428 9.796978 7.528750 6.552885 6.197247 31 C 14.299126 13.510747 11.216141 10.236595 9.862502 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054632 4.431409 34 H 5.195340 5.483967 4.174865 2.766702 2.218418 35 H 7.450244 6.917074 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750794 2.174797 2.208852 37 H 9.268307 9.315183 7.001916 5.728461 5.882161 38 H 11.217547 11.003625 8.618958 7.404100 7.349530 39 H 13.432454 13.013855 10.621754 9.482099 9.286612 40 H 12.407601 11.373426 9.224088 8.393343 7.923982 41 H 9.942219 8.981100 6.797794 5.919260 5.502450 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180743 1.092702 2.117013 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662961 2.647668 22 C 3.118379 4.179781 4.712358 4.634717 3.879838 23 C 4.785098 5.671178 6.420943 6.698377 6.157610 24 C 4.861563 5.630327 6.081347 6.237295 5.773999 25 C 6.106599 6.701565 6.967118 7.141665 6.827685 26 C 7.154031 7.720935 8.096434 8.395841 8.117447 27 C 8.358964 8.824586 9.067591 9.361515 9.173719 28 C 8.657215 9.038026 9.059176 9.245303 9.129744 29 C 7.821917 8.191480 8.071237 8.128407 8.010763 30 C 6.520637 6.991301 6.967551 7.001188 6.781860 31 C 10.016624 10.325718 10.263547 10.451474 10.405256 32 H 5.662566 6.310541 6.998007 6.627914 5.797520 33 H 5.513411 6.102363 5.985130 4.898265 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477774 4.397462 4.404465 3.726550 2.718499 37 H 5.621058 6.457007 7.293888 7.672466 7.171127 38 H 7.188998 7.816404 8.373365 8.753895 8.425447 39 H 9.205910 9.663655 9.977359 10.338686 10.160374 40 H 8.326111 8.617636 8.320774 8.282769 8.231511 41 H 5.995405 6.455562 6.288939 6.172893 5.936961 42 H 4.304846 5.236589 5.258580 4.252264 2.951996 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911474 33 H 5.010433 6.458293 8.786859 8.609058 9.785827 34 H 2.952027 3.072500 4.321421 4.695988 6.030505 35 H 4.931570 5.375935 6.850082 6.427602 7.134253 36 H 1.084756 2.125643 4.475358 3.908028 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759912 4.148451 6.475073 6.207047 7.351559 43 H 3.058296 4.074052 6.035941 6.088344 7.362418 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643399 12.776008 11.401623 33 H 11.073973 12.194318 12.174840 11.023090 9.775339 34 H 6.935577 8.212511 8.681256 7.985650 6.665625 35 H 8.198865 9.057278 8.981841 8.026148 7.048442 36 H 6.270950 7.330044 7.305112 6.205920 4.916731 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632107 9.740516 9.747862 8.641020 7.374927 43 H 8.488636 9.694621 9.918433 8.981499 7.667484 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461621 4.166459 0.000000 34 H 10.071489 5.609842 6.085944 0.000000 35 H 10.100547 8.019541 6.977648 4.187812 0.000000 36 H 8.619189 6.900443 4.881781 3.961067 5.186520 37 H 6.628317 9.737198 9.759496 5.031802 7.667882 38 H 4.579088 11.772758 11.295618 6.810930 8.526379 39 H 2.673641 14.052287 13.176605 8.979854 9.941923 40 H 2.673776 13.254806 11.196073 8.609068 8.220261 41 H 4.593491 10.782647 8.885067 6.287020 6.419766 42 H 11.050430 5.198708 2.576512 4.789810 6.249700 43 H 11.273948 4.796801 3.545865 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514511 6.336643 4.950947 4.298020 0.000000 41 H 4.098016 4.790011 4.289971 4.949520 2.475314 42 H 2.495098 7.476496 8.882455 10.717456 8.887517 43 H 3.194806 6.906398 8.552372 10.579222 9.395689 41 42 43 41 H 0.000000 42 H 6.536410 0.000000 43 H 7.011051 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202520 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402059311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000011 -0.000003 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1177 245. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001033 0.000000113 -0.000000475 2 9 0.000000620 0.000001891 -0.000000476 3 9 0.000001271 -0.000000082 0.000000751 4 8 -0.000000442 0.000000047 -0.000000227 5 1 -0.000000359 0.000000072 -0.000000191 6 7 0.000000881 -0.000000028 0.000000422 7 7 0.000000115 -0.000000158 0.000000038 8 7 0.000000328 -0.000000298 0.000000236 9 7 -0.000000293 -0.000000232 -0.000000164 10 7 -0.000000645 -0.000000699 -0.000000279 11 6 0.000000347 0.000000076 0.000000302 12 6 0.000000987 -0.000000519 0.000000597 13 6 0.000000236 -0.000000692 0.000000463 14 6 -0.000000088 -0.000000345 0.000000074 15 6 0.000000654 0.000000485 0.000000081 16 6 0.000000315 0.000000955 -0.000000161 17 6 0.000000738 0.000001359 -0.000000187 18 6 0.000001354 0.000001205 0.000000175 19 6 0.000001599 0.000000745 0.000000411 20 6 0.000001012 0.000000291 0.000000256 21 6 0.000000094 -0.000000271 0.000000204 22 6 -0.000000185 -0.000000103 -0.000000068 23 6 -0.000001073 0.000000030 -0.000000593 24 6 -0.000000769 -0.000000183 -0.000000244 25 6 -0.000000702 -0.000000215 -0.000000243 26 6 -0.000001176 -0.000000152 -0.000000538 27 6 -0.000001145 -0.000000143 -0.000000426 28 6 -0.000000741 -0.000000480 -0.000000141 29 6 -0.000000237 -0.000000510 0.000000146 30 6 -0.000000250 -0.000000458 0.000000050 31 6 -0.000000647 -0.000000405 0.000000033 32 1 0.000000211 0.000000367 -0.000000046 33 1 0.000001218 -0.000000627 0.000000859 34 1 -0.000000097 0.000000910 -0.000000418 35 1 0.000001502 0.000001611 0.000000098 36 1 0.000000355 -0.000000550 0.000000398 37 1 -0.000001604 0.000000139 -0.000000816 38 1 -0.000001561 -0.000000021 -0.000000754 39 1 -0.000001512 -0.000000170 -0.000000686 40 1 0.000000121 -0.000000665 0.000000312 41 1 0.000000092 -0.000000478 0.000000243 42 1 0.000000596 -0.000000820 0.000000614 43 1 -0.000000088 -0.000000996 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000035 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.41D-11 DEPred=-1.26D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.95678523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806424D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 -0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 -0.00000 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0.00000 2.10159 A63 2.07287 0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14014 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2.45020 0.00000 0.00000 0.00000 0.00000 2.45020 D42 -0.07545 0.00000 0.00000 0.00000 0.00000 -0.07545 D43 0.10062 0.00000 0.00000 -0.00000 -0.00000 0.10062 D44 2.67405 0.00000 0.00000 0.00000 0.00000 2.67406 D45 -2.36192 0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 -0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32272 D52 -0.80443 0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02924 -0.00000 0.00000 -0.00001 -0.00001 0.02924 D54 3.04149 0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 -0.00001 -0.00001 -2.52228 D56 0.48998 0.00000 0.00000 -0.00000 -0.00000 0.48997 D57 1.18967 -0.00000 0.00000 -0.00001 -0.00001 1.18966 D58 -2.08127 0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 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1.24878 D78 -1.91999 0.00000 0.00000 0.00002 0.00002 -1.91997 D79 -2.68709 0.00000 0.00000 0.00001 0.00001 -2.68707 D80 0.42734 0.00000 0.00000 0.00001 0.00001 0.42736 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00529 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13986 0.00000 0.00000 0.00001 0.00001 3.13987 D84 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D85 3.14027 0.00000 0.00000 0.00005 0.00005 3.14032 D86 -0.00133 0.00000 0.00000 0.00005 0.00005 -0.00128 D87 -0.00208 0.00000 0.00000 0.00005 0.00005 -0.00203 D88 3.13950 0.00000 0.00000 0.00006 0.00006 3.13955 D89 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 -0.00000 0.00000 0.00001 0.00001 -3.14142 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.062985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734435 5.275618 7.319853 2 9 0 -1.123707 7.877796 3.771954 3 9 0 3.834776 9.718642 3.963130 4 8 0 3.139274 5.677170 4.877655 5 1 0 3.376043 5.429664 3.957817 6 7 0 5.317165 7.407693 0.969217 7 7 0 4.493998 6.002638 2.518423 8 7 0 4.996586 7.113322 3.109803 9 7 0 2.017307 7.547411 8.471935 10 7 0 -0.449385 9.374775 15.437095 11 6 0 4.706581 6.229370 1.236526 12 6 0 5.477583 7.936967 2.169238 13 6 0 4.934306 7.259638 4.554737 14 6 0 3.530825 6.986900 5.059492 15 6 0 2.381046 8.044355 4.920957 16 6 0 1.044953 7.520002 4.567172 17 6 0 0.091357 8.347394 4.105525 18 6 0 0.283937 9.777856 4.192998 19 6 0 1.559369 10.217598 4.182330 20 6 0 2.589806 9.395661 4.384947 21 6 0 3.040292 7.614702 6.291619 22 6 0 2.291246 6.927539 7.363599 23 6 0 1.091188 5.481707 8.896185 24 6 0 1.333754 6.743505 9.357613 25 6 0 0.942744 7.293561 10.668696 26 6 0 0.246043 6.522707 11.606160 27 6 0 -0.114126 7.052530 12.832169 28 6 0 0.220519 8.374472 13.142547 29 6 0 0.916211 9.154834 12.215202 30 6 0 1.271249 8.614238 10.991307 31 6 0 -0.150229 8.927974 14.412031 32 1 0 4.411131 5.520667 0.476180 33 1 0 5.924890 8.892568 2.399249 34 1 0 0.837907 6.466528 4.696112 35 1 0 -0.579215 10.398172 4.428324 36 1 0 3.647500 8.419838 6.691306 37 1 0 0.581968 4.666746 9.388047 38 1 0 -0.021203 5.496584 11.382681 39 1 0 -0.653638 6.447264 13.551209 40 1 0 1.175402 10.179310 12.456031 41 1 0 1.810078 9.212335 10.267578 42 1 0 5.279402 8.255996 4.810998 43 1 0 5.595633 6.521750 5.015351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246703 0.000000 3 F 5.951427 5.292620 0.000000 4 O 2.845900 4.923244 4.201616 0.000000 5 H 3.744582 5.125978 4.313444 0.981540 0.000000 6 N 7.596860 7.039970 4.062202 4.797271 4.075817 7 N 5.585470 6.053608 4.041094 2.739924 1.910491 8 N 5.634120 6.203294 2.977527 2.938952 2.485959 9 N 2.562880 5.662591 5.324167 4.204219 5.168005 10 N 9.352100 11.780117 12.252516 11.749576 12.726807 11 C 6.837409 6.567950 4.513250 4.002398 3.132935 12 C 6.900925 6.793322 3.015166 4.232008 3.728546 13 C 4.671335 6.139576 2.757837 2.414668 2.476550 14 C 3.356297 4.910816 2.959191 1.379046 1.913800 15 C 3.720042 3.692052 2.415367 2.486031 2.958762 16 C 3.617997 2.337407 3.603054 2.806886 3.189798 17 C 4.739981 1.344683 3.989209 4.125055 4.395922 18 C 5.670213 2.401868 3.558765 5.043543 5.340712 19 C 5.856438 3.583571 2.339762 4.857475 5.125917 20 C 5.130311 4.058307 1.353586 3.791022 4.065678 21 C 2.869467 4.874096 3.237225 2.400650 3.214615 22 C 1.743788 5.046267 4.662181 2.909037 3.875535 23 C 1.714952 6.074927 7.057898 4.514581 5.441576 24 C 2.543167 6.206876 6.648834 4.946412 5.920719 25 C 3.989188 7.223337 7.694770 6.401064 7.377734 26 C 4.705632 8.067667 9.028228 7.372822 8.335994 27 C 6.079492 9.153568 10.067862 8.703478 9.673113 28 C 6.767467 9.479538 9.956472 9.170769 10.148325 29 C 6.299385 8.779552 8.771123 8.418774 9.386804 30 C 4.984025 7.641807 7.562185 7.035100 8.002603 31 C 8.196991 10.736004 11.210930 10.596834 11.574255 32 H 7.352592 6.859491 5.487622 4.584222 3.633385 33 H 7.406389 7.252366 2.738010 4.923509 4.573561 34 H 3.017623 2.587214 4.482716 2.439741 2.839420 35 H 6.320956 2.660750 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027359 3.327139 4.060393 37 H 2.444654 6.690341 8.095192 5.282462 6.154372 38 H 4.431440 8.050394 9.367181 7.234403 8.165437 39 H 6.775355 9.894503 11.080570 9.497882 10.454999 40 H 7.123134 9.273406 8.911445 9.030938 9.981062 41 H 4.918593 7.251291 6.640920 6.581446 7.521565 42 H 5.267238 6.497881 2.223771 3.351855 3.512669 43 H 4.666093 6.966666 3.798408 2.601149 2.690281 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197522 6.630583 6.149553 0.000000 10 N 15.698472 14.237290 13.665098 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830744 15.431581 12 C 1.321332 2.197953 1.339556 7.200642 14.602474 13 C 3.608941 2.433206 1.453658 4.892457 12.324109 14 C 4.483128 2.890244 2.442484 3.774874 11.368318 15 C 4.964110 3.795438 3.314838 3.603984 10.971349 16 C 5.586564 4.289019 4.231397 4.024102 11.127823 17 C 6.166729 5.234504 5.155160 4.838883 11.390890 18 C 6.429916 5.897550 5.521061 5.127256 11.275192 19 C 5.686888 5.398752 4.754083 5.073491 11.463646 20 C 4.801845 4.315375 3.553541 4.521864 11.462421 21 C 5.792665 4.353047 3.768610 2.409316 9.945624 22 C 7.090477 5.402156 5.044618 1.299112 8.870251 23 C 9.187226 7.247505 7.169136 2.303219 7.766135 24 C 9.309882 7.570373 7.251774 1.377656 6.860268 25 C 10.640888 8.983587 8.579219 2.458635 5.385824 26 C 11.817108 10.045026 9.752157 3.743095 4.826383 27 C 13.052001 11.345063 10.983965 4.878480 3.505832 28 C 13.232552 11.694453 11.182901 5.072188 2.591202 29 C 12.202176 10.805759 10.184573 4.219985 3.506254 30 C 10.875086 9.433787 8.845846 2.835835 4.827424 31 C 14.591536 13.099021 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195917 33 H 2.149227 3.226973 2.128933 7.345486 14.520652 34 H 5.902482 4.280716 4.497704 4.100747 11.201952 35 H 7.461614 6.978964 6.604415 5.587446 11.056999 36 H 6.046034 4.896158 4.044031 2.566963 9.704906 37 H 10.040498 8.017501 8.055491 3.346295 7.734352 38 H 11.857097 9.960833 9.809820 4.102909 5.626898 39 H 13.959922 12.182701 11.890821 5.843226 3.488354 40 H 12.521301 11.278906 10.552427 4.848579 3.489119 41 H 10.100293 8.806531 8.111316 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123721 43 H 4.151343 2.778080 2.083249 5.079800 12.381225 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611933 1.516220 0.000000 15 C 4.719885 4.143914 2.696115 1.568246 0.000000 16 C 5.115315 5.056892 3.898078 2.589621 1.478261 17 C 5.832450 5.738387 4.983891 3.819809 2.449376 18 C 6.394705 5.870130 5.300775 4.368355 2.816526 19 C 5.872705 4.960465 4.503156 3.885031 2.437972 20 C 4.941526 3.921275 3.176177 2.672575 1.468644 21 C 5.499965 4.799819 2.594247 1.467274 1.580481 22 C 6.622862 6.176817 3.871145 2.617057 2.687349 23 C 8.502966 8.397652 6.064550 4.789326 4.902380 24 C 8.808651 8.382624 6.024781 4.833239 4.740564 25 C 10.211014 9.655026 7.301659 6.185093 5.972346 26 C 11.292110 10.882308 8.499732 7.339218 7.180918 27 C 12.584743 12.072595 9.697704 8.585132 8.354453 28 C 12.902695 12.175452 9.859672 8.844165 8.507138 29 C 11.977336 11.100032 8.855484 7.920879 7.522295 30 C 10.613428 9.796981 7.528769 6.552888 6.197222 31 C 14.299126 13.510749 11.216154 10.236597 9.862486 32 H 1.080591 3.137239 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054629 4.431400 34 H 5.195346 5.483965 4.174865 2.766702 2.218417 35 H 7.450243 6.917065 6.345494 5.378437 3.813960 36 H 5.972807 4.902189 2.750793 2.174797 2.208852 37 H 9.268307 9.315181 7.001915 5.728460 5.882161 38 H 11.217547 11.003619 8.618947 7.404097 7.349545 39 H 13.432454 13.013851 10.621750 9.482098 9.286617 40 H 12.407600 11.373432 9.224115 8.393348 7.923948 41 H 9.942219 8.981106 6.797822 5.919265 5.502412 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662963 2.647668 22 C 3.118376 4.179779 4.712357 4.634718 3.879837 23 C 4.785095 5.671176 6.420943 6.698379 6.157610 24 C 4.861551 5.630314 6.081336 6.237289 5.773994 25 C 6.106580 6.701540 6.967096 7.141650 6.827675 26 C 7.154034 7.720941 8.096444 8.395850 8.117451 27 C 8.358958 8.824580 9.067587 9.361515 9.173717 28 C 8.657186 9.037985 9.059136 9.245275 9.129727 29 C 7.821868 8.191410 8.071164 8.128355 8.010732 30 C 6.520589 6.991233 6.967482 7.001139 6.781830 31 C 10.016591 10.325672 10.263501 10.451442 10.405237 32 H 5.662571 6.310546 6.998009 6.627915 5.797521 33 H 5.513404 6.102353 5.985117 4.898251 3.913934 34 H 1.081343 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397461 4.404465 3.726552 2.718499 37 H 5.621055 6.457004 7.293888 7.672467 7.171127 38 H 7.189024 7.816443 8.373407 8.753927 8.425465 39 H 9.205916 9.663666 9.977374 10.338699 10.160381 40 H 8.326045 8.617541 8.320672 8.282694 8.231467 41 H 5.995335 6.455465 6.288835 6.172816 5.936914 42 H 4.304846 5.236589 5.258579 4.252264 2.951996 43 H 4.680392 5.870079 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911473 33 H 5.010428 6.458288 8.786855 8.609055 9.785825 34 H 2.952024 3.072493 4.321415 4.695973 6.030484 35 H 4.931572 5.375936 6.850084 6.427591 7.134229 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351566 43 H 3.058296 4.074053 6.035941 6.088352 7.362431 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643397 12.776004 11.401620 33 H 11.073968 12.194314 12.174840 11.023094 9.775342 34 H 6.935576 8.212502 8.681226 7.985602 6.665578 35 H 8.198878 9.057276 8.981794 8.026061 7.048360 36 H 6.270949 7.330046 7.305119 6.205932 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632104 9.740517 9.747874 8.641041 7.374947 43 H 8.488632 9.694624 9.918455 8.981536 7.667520 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461623 4.166458 0.000000 34 H 10.071456 5.609850 6.085939 0.000000 35 H 10.100491 8.019542 6.977634 4.187812 0.000000 36 H 8.619197 6.900443 4.881776 3.961065 5.186522 37 H 6.628317 9.737199 9.759493 5.031796 7.667884 38 H 4.579088 11.772762 11.295609 6.810952 8.526431 39 H 2.673642 14.052289 13.176599 8.979856 9.941943 40 H 2.673776 13.254800 11.196080 8.609007 8.220137 41 H 4.593491 10.782642 8.885074 6.286956 6.419643 42 H 11.050443 5.198708 2.576512 4.789810 6.249700 43 H 11.273972 4.796799 3.545868 4.768745 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514527 6.336644 4.950947 4.298020 0.000000 41 H 4.098036 4.790012 4.289971 4.949520 2.475314 42 H 2.495097 7.476495 8.882442 10.717451 8.887547 43 H 3.194807 6.906399 8.552351 10.579216 9.395739 41 42 43 41 H 0.000000 42 H 6.536441 0.000000 43 H 7.011103 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202529 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4408462997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000024 0.000023 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2149 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000937 0.000000054 -0.000000503 2 9 0.000000604 0.000001920 -0.000000464 3 9 0.000001406 -0.000000117 0.000000572 4 8 -0.000000402 0.000000005 -0.000000254 5 1 -0.000000408 0.000000010 -0.000000240 6 7 0.000000881 -0.000000178 0.000000507 7 7 0.000000036 -0.000000006 0.000000061 8 7 0.000000478 -0.000000384 0.000000505 9 7 -0.000000200 -0.000000256 0.000000074 10 7 -0.000000691 -0.000000507 0.000000082 11 6 0.000000367 0.000000004 0.000000007 12 6 0.000000889 -0.000000362 0.000000617 13 6 0.000000264 -0.000000570 0.000000362 14 6 0.000000021 -0.000000206 0.000000128 15 6 0.000000506 0.000000232 0.000000204 16 6 0.000000368 0.000000846 -0.000000204 17 6 0.000000776 0.000001344 -0.000000194 18 6 0.000001264 0.000001352 0.000000033 19 6 0.000001280 0.000000858 0.000000357 20 6 0.000001230 0.000000276 0.000000647 21 6 0.000000154 -0.000000184 0.000000059 22 6 -0.000000487 -0.000000121 -0.000000163 23 6 -0.000001168 0.000000068 -0.000000571 24 6 -0.000000783 -0.000000123 -0.000000329 25 6 -0.000000727 -0.000000248 -0.000000264 26 6 -0.000001171 -0.000000138 -0.000000511 27 6 -0.000001187 -0.000000260 -0.000000484 28 6 -0.000000679 -0.000000379 -0.000000165 29 6 -0.000000222 -0.000000522 0.000000090 30 6 -0.000000241 -0.000000427 0.000000050 31 6 -0.000000649 -0.000000632 -0.000000254 32 1 0.000000203 0.000000321 -0.000000039 33 1 0.000001247 -0.000000637 0.000000868 34 1 -0.000000080 0.000001005 -0.000000445 35 1 0.000001559 0.000001518 0.000000124 36 1 0.000000386 -0.000000560 0.000000414 37 1 -0.000001544 0.000000164 -0.000000816 38 1 -0.000001561 0.000000039 -0.000000759 39 1 -0.000001538 -0.000000140 -0.000000673 40 1 0.000000161 -0.000000685 0.000000352 41 1 0.000000125 -0.000000522 0.000000264 42 1 0.000000604 -0.000000851 0.000000630 43 1 -0.000000134 -0.000001003 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000036 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 3.64D-12 DEPred=-1.06D-11 R=-3.42D-01 Trust test=-3.42D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.92784180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34203 0.65797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 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D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.113137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734448 5.275616 7.319857 2 9 0 -1.123712 7.877777 3.771960 3 9 0 3.834764 9.718644 3.963120 4 8 0 3.139281 5.677171 4.877657 5 1 0 3.376050 5.429664 3.957819 6 7 0 5.317167 7.407695 0.969215 7 7 0 4.494001 6.002642 2.518424 8 7 0 4.996587 7.113328 3.109802 9 7 0 2.017306 7.547414 8.471934 10 7 0 -0.449382 9.374775 15.437096 11 6 0 4.706585 6.229372 1.236527 12 6 0 5.477583 7.936972 2.169236 13 6 0 4.934306 7.259647 4.554736 14 6 0 3.530826 6.986903 5.059492 15 6 0 2.381043 8.044354 4.920957 16 6 0 1.044951 7.519994 4.567174 17 6 0 0.091351 8.347381 4.105528 18 6 0 0.283925 9.777844 4.192998 19 6 0 1.559355 10.217591 4.182328 20 6 0 2.589797 9.395659 4.384943 21 6 0 3.040292 7.614705 6.291618 22 6 0 2.291249 6.927541 7.363600 23 6 0 1.091198 5.481706 8.896188 24 6 0 1.333757 6.743506 9.357613 25 6 0 0.942744 7.293562 10.668696 26 6 0 0.246011 6.522720 11.606145 27 6 0 -0.114158 7.052542 12.832155 28 6 0 0.220520 8.374473 13.142547 29 6 0 0.916243 9.154824 12.215217 30 6 0 1.271281 8.614229 10.991321 31 6 0 -0.150227 8.927974 14.412032 32 1 0 4.411137 5.520666 0.476182 33 1 0 5.924889 8.892574 2.399245 34 1 0 0.837910 6.466519 4.696115 35 1 0 -0.579229 10.398157 4.428327 36 1 0 3.647497 8.419844 6.691304 37 1 0 0.581985 4.666742 9.388054 38 1 0 -0.021263 5.496607 11.382653 39 1 0 -0.653695 6.447285 13.551182 40 1 0 1.175459 10.179291 12.456057 41 1 0 1.810134 9.212317 10.267603 42 1 0 5.279397 8.256007 4.810994 43 1 0 5.595637 6.521763 5.015352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246704 0.000000 3 F 5.951429 5.292619 0.000000 4 O 2.845900 4.923245 4.201616 0.000000 5 H 3.744582 5.125979 4.313443 0.981540 0.000000 6 N 7.596861 7.039977 4.062200 4.797272 4.075818 7 N 5.585469 6.053609 4.041090 2.739923 1.910491 8 N 5.634120 6.203297 2.977525 2.938952 2.485960 9 N 2.562880 5.662587 5.324171 4.204220 5.168005 10 N 9.352100 11.780116 12.252521 11.749576 12.726808 11 C 6.837409 6.567954 4.513247 4.002398 3.132935 12 C 6.900926 6.793329 3.015167 4.232009 3.728547 13 C 4.671335 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720043 3.692052 2.415368 2.486031 2.958762 16 C 3.617997 2.337407 3.603054 2.806887 3.189798 17 C 4.739981 1.344683 3.989208 4.125056 4.395923 18 C 5.670214 2.401868 3.558765 5.043544 5.340713 19 C 5.856438 3.583571 2.339762 4.857475 5.125917 20 C 5.130312 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046265 4.662184 2.909037 3.875535 23 C 1.714952 6.074924 7.057900 4.514581 5.441576 24 C 2.543167 6.206871 6.648837 4.946412 5.920719 25 C 3.989188 7.223332 7.694774 6.401065 7.377734 26 C 4.705632 8.067638 9.028228 7.372823 8.335994 27 C 6.079492 9.153543 10.067862 8.703479 9.673113 28 C 6.767466 9.479535 9.956477 9.170770 10.148325 29 C 6.299385 8.779570 8.771132 8.418774 9.386804 30 C 4.984025 7.641828 7.562194 7.035099 8.002603 31 C 8.196991 10.736001 11.210935 10.596834 11.574255 32 H 7.352592 6.859495 5.487619 4.584222 3.633384 33 H 7.406390 7.252374 2.738014 4.923510 4.573563 34 H 3.017624 2.587214 4.482714 2.439741 2.839420 35 H 6.320955 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027364 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282462 6.154372 38 H 4.431440 8.050343 9.367177 7.234405 8.165438 39 H 6.775355 9.894464 11.080568 9.497883 10.455000 40 H 7.123134 9.273440 8.911457 9.030937 9.981062 41 H 4.918592 7.251333 6.640933 6.581445 7.521565 42 H 5.267237 6.497881 2.223772 3.351856 3.512670 43 H 4.666092 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630582 6.149553 0.000000 10 N 15.698473 14.237289 13.665098 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433206 1.453658 4.892457 12.324108 14 C 4.483129 2.890243 2.442484 3.774874 11.368318 15 C 4.964113 3.795437 3.314839 3.603983 10.971350 16 C 5.586568 4.289018 4.231399 4.024100 11.127823 17 C 6.166735 5.234504 5.155163 4.838880 11.390889 18 C 6.429923 5.897550 5.521064 5.127253 11.275191 19 C 5.686894 5.398752 4.754085 5.073489 11.463646 20 C 4.801848 4.315374 3.553542 4.521864 11.462423 21 C 5.792666 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187227 7.247504 7.169136 2.303219 7.766135 24 C 9.309883 7.570372 7.251775 1.377656 6.860268 25 C 10.640889 8.983587 8.579219 2.458635 5.385824 26 C 11.817109 10.045027 9.752160 3.743095 4.826384 27 C 13.052002 11.345063 10.983968 4.878480 3.505832 28 C 13.232554 11.694452 11.182901 5.072188 2.591202 29 C 12.202178 10.805757 10.184571 4.219985 3.506254 30 C 10.875087 9.433785 8.845844 2.835835 4.827424 31 C 14.591538 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195917 33 H 2.149227 3.226973 2.128932 7.345489 14.520655 34 H 5.902486 4.280715 4.497704 4.100746 11.201952 35 H 7.461622 6.978965 6.604418 5.587441 11.056996 36 H 6.046035 4.896158 4.044031 2.566963 9.704905 37 H 10.040498 8.017500 8.055491 3.346295 7.734352 38 H 11.857098 9.960835 9.809825 4.102908 5.626898 39 H 13.959924 12.182702 11.890825 5.843226 3.488354 40 H 12.521303 11.278903 10.552423 4.848579 3.489119 41 H 10.100295 8.806528 8.111310 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954374 12.123720 43 H 4.151342 2.778081 2.083249 5.079800 12.381223 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696114 1.568245 0.000000 16 C 5.115317 5.056896 3.898078 2.589621 1.478262 17 C 5.832454 5.738393 4.983891 3.819809 2.449376 18 C 6.394709 5.870137 5.300775 4.368356 2.816526 19 C 5.872707 4.960471 4.503156 3.885030 2.437972 20 C 4.941527 3.921279 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687348 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808651 8.382626 6.024781 4.833239 4.740563 25 C 10.211014 9.655027 7.301659 6.185093 5.972345 26 C 11.292110 10.882311 8.499738 7.339219 7.180910 27 C 12.584743 12.072598 9.697708 8.585133 8.354446 28 C 12.902695 12.175454 9.859671 8.844165 8.507138 29 C 11.977336 11.100032 8.855478 7.920879 7.522301 30 C 10.613428 9.796981 7.528763 6.552887 6.197230 31 C 14.299126 13.510751 11.216153 10.236597 9.862486 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195347 5.483969 4.174865 2.766702 2.218417 35 H 7.450247 6.917072 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315181 7.001915 5.728460 5.882162 38 H 11.217547 11.003624 8.618957 7.404099 7.349531 39 H 13.432454 13.013855 10.621757 9.482099 9.286606 40 H 12.407601 11.373431 9.224106 8.393346 7.923959 41 H 9.942219 8.981104 6.797810 5.919263 5.502427 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179777 4.712356 4.634716 3.879837 23 C 4.785094 5.671174 6.420942 6.698378 6.157610 24 C 4.861548 5.630310 6.081332 6.237287 5.773994 25 C 6.106578 6.701536 6.967091 7.141648 6.827675 26 C 7.154018 7.720917 8.096420 8.395833 8.117442 27 C 8.358945 8.824560 9.067567 9.361500 9.173710 28 C 8.657185 9.037983 9.059133 9.245274 9.129728 29 C 7.821879 8.191426 8.071181 8.128368 8.010741 30 C 6.520602 6.991251 6.967501 7.001153 6.781840 31 C 10.016591 10.325671 10.263499 10.451442 10.405238 32 H 5.662573 6.310548 6.998012 6.627916 5.797522 33 H 5.513409 6.102361 5.985126 4.898259 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293888 7.672468 7.171128 38 H 7.188996 7.816402 8.373366 8.753898 8.425449 39 H 9.205896 9.663635 9.977342 10.338677 10.160369 40 H 8.326065 8.617570 8.320705 8.282719 8.231483 41 H 5.995361 6.455502 6.288876 6.172847 5.936934 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342325 9.050967 9.478682 10.911473 33 H 5.010431 6.458291 8.786857 8.609058 9.785828 34 H 2.952024 3.072493 4.321415 4.695971 6.030482 35 H 4.931570 5.375933 6.850081 6.427585 7.134222 36 H 1.084756 2.125643 4.475359 3.908031 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207051 7.351566 43 H 3.058295 4.074053 6.035941 6.088352 7.362431 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643397 12.776005 11.401621 33 H 11.073973 12.194319 12.174843 11.023095 9.775342 34 H 6.935561 8.212490 8.681225 7.985612 6.665590 35 H 8.198848 9.057249 8.981789 8.026080 7.048382 36 H 6.270953 7.330048 7.305119 6.205929 4.916740 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632110 9.740522 9.747874 8.641035 7.374941 43 H 8.488642 9.694632 9.918453 8.981525 7.667508 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461625 4.166458 0.000000 34 H 10.071455 5.609850 6.085944 0.000000 35 H 10.100488 8.019546 6.977643 4.187812 0.000000 36 H 8.619197 6.900443 4.881778 3.961065 5.186521 37 H 6.628317 9.737199 9.759494 5.031797 7.667883 38 H 4.579088 11.772759 11.295616 6.810925 8.526381 39 H 2.673641 14.052287 13.176605 8.979837 9.941903 40 H 2.673776 13.254802 11.196079 8.609025 8.220175 41 H 4.593491 10.782645 8.885072 6.286979 6.419690 42 H 11.050443 5.198708 2.576512 4.789809 6.249699 43 H 11.273970 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514522 6.336643 4.950947 4.298020 0.000000 41 H 4.098028 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882453 10.717459 8.887536 43 H 3.194805 6.906398 8.552370 10.579229 9.395721 41 42 43 41 H 0.000000 42 H 6.536428 0.000000 43 H 7.011081 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202529 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407736823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2169 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3309 1211. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000999 0.000000084 -0.000000535 2 9 0.000000644 0.000001929 -0.000000465 3 9 0.000001171 -0.000000152 0.000000721 4 8 -0.000000446 -0.000000016 -0.000000206 5 1 -0.000000384 0.000000107 -0.000000212 6 7 0.000000881 -0.000000129 0.000000480 7 7 0.000000076 -0.000000063 0.000000086 8 7 0.000000425 -0.000000416 0.000000374 9 7 -0.000000243 -0.000000252 0.000000024 10 7 -0.000000610 -0.000000649 -0.000000211 11 6 0.000000370 0.000000082 0.000000118 12 6 0.000000883 -0.000000406 0.000000624 13 6 0.000000280 -0.000000633 0.000000356 14 6 0.000000101 -0.000000224 0.000000057 15 6 0.000000496 0.000000432 0.000000106 16 6 0.000000393 0.000000850 -0.000000173 17 6 0.000000644 0.000001315 -0.000000216 18 6 0.000001289 0.000001274 0.000000087 19 6 0.000001665 0.000000699 0.000000437 20 6 0.000001206 0.000000388 0.000000370 21 6 0.000000106 -0.000000226 0.000000182 22 6 -0.000000392 -0.000000155 -0.000000099 23 6 -0.000001191 0.000000073 -0.000000578 24 6 -0.000000710 -0.000000136 -0.000000291 25 6 -0.000000722 -0.000000230 -0.000000242 26 6 -0.000001120 -0.000000139 -0.000000543 27 6 -0.000001169 -0.000000453 -0.000000523 28 6 -0.000000638 -0.000000471 -0.000000308 29 6 -0.000000171 -0.000000414 -0.000000081 30 6 -0.000000282 -0.000000455 0.000000002 31 6 -0.000000826 -0.000000331 0.000000348 32 1 0.000000209 0.000000331 -0.000000041 33 1 0.000001245 -0.000000630 0.000000850 34 1 -0.000000099 0.000000938 -0.000000429 35 1 0.000001473 0.000001595 0.000000107 36 1 0.000000376 -0.000000548 0.000000398 37 1 -0.000001558 0.000000164 -0.000000824 38 1 -0.000001499 0.000000012 -0.000000719 39 1 -0.000001486 -0.000000168 -0.000000611 40 1 0.000000090 -0.000000628 0.000000348 41 1 0.000000050 -0.000000494 0.000000253 42 1 0.000000597 -0.000000850 0.000000632 43 1 -0.000000128 -0.000001004 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000068 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 2.05D-11 DEPred=-1.11D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.21434302D-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: 0.22390 0.77610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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-0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-3.073049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734431 5.275620 7.319852 2 9 0 -1.123709 7.877788 3.771948 3 9 0 3.834770 9.718642 3.963122 4 8 0 3.139275 5.677171 4.877656 5 1 0 3.376044 5.429665 3.957818 6 7 0 5.317174 7.407691 0.969219 7 7 0 4.494000 6.002640 2.518426 8 7 0 4.996588 7.113324 3.109805 9 7 0 2.017304 7.547413 8.471934 10 7 0 -0.449374 9.374772 15.437101 11 6 0 4.706587 6.229370 1.236529 12 6 0 5.477589 7.936967 2.169241 13 6 0 4.934305 7.259642 4.554739 14 6 0 3.530823 6.986902 5.059492 15 6 0 2.381043 8.044355 4.920955 16 6 0 1.044951 7.519999 4.567168 17 6 0 0.091354 8.347389 4.105520 18 6 0 0.283931 9.777851 4.192992 19 6 0 1.559362 10.217595 4.182325 20 6 0 2.589802 9.395661 4.384943 21 6 0 3.040287 7.614705 6.291617 22 6 0 2.291242 6.927542 7.363598 23 6 0 1.091184 5.481709 8.896184 24 6 0 1.333751 6.743506 9.357612 25 6 0 0.942743 7.293561 10.668697 26 6 0 0.246035 6.522710 11.606157 27 6 0 -0.114132 7.052532 12.832168 28 6 0 0.220524 8.374471 13.142550 29 6 0 0.916222 9.154830 12.215209 30 6 0 1.271258 8.614236 10.991312 31 6 0 -0.150221 8.927971 14.412036 32 1 0 4.411138 5.520666 0.476183 33 1 0 5.924898 8.892568 2.399251 34 1 0 0.837907 6.466525 4.696108 35 1 0 -0.579222 10.398166 4.428319 36 1 0 3.647494 8.419842 6.691305 37 1 0 0.581965 4.666748 9.388047 38 1 0 -0.021219 5.496590 11.382674 39 1 0 -0.653648 6.447268 13.551205 40 1 0 1.175421 10.179304 12.456041 41 1 0 1.810092 9.212331 10.267586 42 1 0 5.279398 8.256002 4.810999 43 1 0 5.595633 6.521756 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596861 7.039975 4.062200 4.797272 4.075818 7 N 5.585469 6.053606 4.041090 2.739922 1.910491 8 N 5.634121 6.203296 2.977525 2.938952 2.485960 9 N 2.562880 5.662595 5.324172 4.204219 5.168005 10 N 9.352100 11.780131 12.252523 11.749576 12.726808 11 C 6.837409 6.567951 4.513247 4.002398 3.132935 12 C 6.900927 6.793328 3.015167 4.232009 3.728547 13 C 4.671336 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959191 1.379047 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958761 16 C 3.617995 2.337407 3.603053 2.806886 3.189796 17 C 4.739978 1.344683 3.989208 4.125055 4.395921 18 C 5.670210 2.401868 3.558765 5.043544 5.340711 19 C 5.856435 3.583570 2.339762 4.857474 5.125916 20 C 5.130310 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046267 4.662184 2.909037 3.875535 23 C 1.714952 6.074927 7.057900 4.514582 5.441576 24 C 2.543167 6.206879 6.648838 4.946412 5.920719 25 C 3.989188 7.223344 7.694775 6.401065 7.377734 26 C 4.705632 8.067668 9.028232 7.372822 8.335994 27 C 6.079492 9.153572 10.067867 8.703478 9.673113 28 C 6.767467 9.479549 9.956479 9.170769 10.148325 29 C 6.299385 8.779568 8.771131 8.418774 9.386804 30 C 4.984025 7.641822 7.562193 7.035100 8.002603 31 C 8.196991 10.736016 11.210937 10.596834 11.574255 32 H 7.352592 6.859491 5.487618 4.584222 3.633384 33 H 7.406391 7.252374 2.738015 4.923510 4.573563 34 H 3.017622 2.587213 4.482714 2.439740 2.839417 35 H 6.320952 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095195 5.282463 6.154373 38 H 4.431440 8.050388 9.367184 7.234404 8.165438 39 H 6.775355 9.894504 11.080574 9.497882 10.454999 40 H 7.123134 9.273427 8.911454 9.030938 9.981062 41 H 4.918592 7.251311 6.640928 6.581445 7.521565 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966666 3.798409 2.601149 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698473 14.237288 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964113 3.795436 3.314839 3.603986 10.971353 16 C 5.586567 4.289016 4.231398 4.024105 11.127831 17 C 6.166734 5.234502 5.155162 4.838886 11.390901 18 C 6.429923 5.897548 5.521064 5.127259 11.275202 19 C 5.686894 5.398751 4.754085 5.073493 11.463653 20 C 4.801848 4.315373 3.553542 4.521866 11.462426 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309883 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752157 3.743095 4.826384 27 C 13.052002 11.345062 10.983965 4.878480 3.505833 28 C 13.232554 11.694452 11.182900 5.072188 2.591202 29 C 12.202178 10.805757 10.184572 4.219985 3.506254 30 C 10.875087 9.433785 8.845845 2.835835 4.827424 31 C 14.591538 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128933 7.345489 14.520654 34 H 5.902484 4.280713 4.497703 4.100752 11.201961 35 H 7.461621 6.978963 6.604417 5.587447 11.057010 36 H 6.046035 4.896158 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809820 4.102908 5.626899 39 H 13.959924 12.182700 11.890821 5.843226 3.488354 40 H 12.521302 11.278904 10.552425 4.848579 3.489119 41 H 10.100295 8.806529 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151342 2.778081 2.083249 5.079798 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719885 4.143918 2.696115 1.568245 0.000000 16 C 5.115316 5.056896 3.898078 2.589621 1.478262 17 C 5.832451 5.738393 4.983891 3.819809 2.449376 18 C 6.394707 5.870137 5.300775 4.368356 2.816526 19 C 5.872706 4.960471 4.503156 3.885030 2.437971 20 C 4.941526 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617058 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902381 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655027 7.301657 6.185093 5.972348 26 C 11.292110 10.882310 8.499732 7.339218 7.180919 27 C 12.584743 12.072596 9.697703 8.585132 8.354454 28 C 12.902696 12.175453 9.859669 8.844165 8.507141 29 C 11.977336 11.100032 8.855480 7.920879 7.522299 30 C 10.613428 9.796982 7.528765 6.552887 6.197227 31 C 14.299126 13.510750 11.216151 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195345 5.483968 4.174865 2.766702 2.218417 35 H 7.450245 6.917072 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268308 9.315182 7.001916 5.728461 5.882161 38 H 11.217548 11.003621 8.618948 7.404098 7.349543 39 H 13.432454 13.013853 10.621750 9.482098 9.286617 40 H 12.407600 11.373433 9.224110 8.393347 7.923954 41 H 9.942219 8.981106 6.797817 5.919264 5.502419 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647668 22 C 3.118376 4.179778 4.712357 4.634717 3.879837 23 C 4.785096 5.671176 6.420943 6.698378 6.157610 24 C 4.861554 5.630316 6.081338 6.237290 5.773995 25 C 6.106585 6.701545 6.967100 7.141653 6.827678 26 C 7.154035 7.720941 8.096443 8.395849 8.117452 27 C 8.358961 8.824583 9.067590 9.361516 9.173719 28 C 8.657193 9.037994 9.059144 9.245281 9.129731 29 C 7.821878 8.191424 8.071177 8.128364 8.010738 30 C 6.520598 6.991246 6.967494 7.001147 6.781836 31 C 10.016599 10.325682 10.263510 10.451449 10.405242 32 H 5.662570 6.310546 6.998010 6.627915 5.797521 33 H 5.513410 6.102361 5.985127 4.898260 3.913942 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621056 6.457005 7.293887 7.672467 7.171127 38 H 7.189022 7.816438 8.373401 8.753922 8.425463 39 H 9.205917 9.663666 9.977374 10.338698 10.160381 40 H 8.326058 8.617558 8.320691 8.282707 8.231475 41 H 5.995348 6.455482 6.288853 6.172829 5.936922 42 H 4.304846 5.236589 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458291 8.786858 8.609058 9.785828 34 H 2.952025 3.072495 4.321418 4.695977 6.030489 35 H 4.931570 5.375933 6.850082 6.427592 7.134232 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351564 43 H 3.058295 4.074053 6.035941 6.088349 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643398 12.776005 11.401621 33 H 11.073971 12.194317 12.174842 11.023095 9.775344 34 H 6.935579 8.212506 8.681233 7.985612 6.665587 35 H 8.198876 9.057277 8.981802 8.026075 7.048373 36 H 6.270949 7.330045 7.305118 6.205929 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632104 9.740516 9.747871 8.641037 7.374943 43 H 8.488631 9.694621 9.918449 8.981528 7.667512 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071464 5.609848 6.085943 0.000000 35 H 10.100501 8.019544 6.977644 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186521 37 H 6.628318 9.737199 9.759495 5.031798 7.667882 38 H 4.579089 11.772762 11.295612 6.810950 8.526422 39 H 2.673642 14.052289 13.176602 8.979858 9.941941 40 H 2.673776 13.254801 11.196081 8.609019 8.220158 41 H 4.593491 10.782643 8.885075 6.286968 6.419662 42 H 11.050440 5.198708 2.576512 4.789809 6.249700 43 H 11.273966 4.796801 3.545866 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634290 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514524 6.336644 4.950947 4.298020 0.000000 41 H 4.098032 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476495 8.882444 10.717451 8.887541 43 H 3.194805 6.906399 8.552353 10.579215 9.395729 41 42 43 41 H 0.000000 42 H 6.536435 0.000000 43 H 7.011093 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406224890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2097 1818. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2428 2011. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000996 0.000000086 -0.000000511 2 9 0.000000630 0.000001909 -0.000000480 3 9 0.000001426 -0.000000056 0.000000688 4 8 -0.000000431 0.000000022 -0.000000213 5 1 -0.000000380 0.000000048 -0.000000230 6 7 0.000000884 -0.000000095 0.000000447 7 7 0.000000084 -0.000000091 0.000000070 8 7 0.000000394 -0.000000380 0.000000328 9 7 -0.000000304 -0.000000237 -0.000000067 10 7 -0.000000663 -0.000000610 -0.000000095 11 6 0.000000372 0.000000071 0.000000198 12 6 0.000000919 -0.000000436 0.000000603 13 6 0.000000237 -0.000000667 0.000000392 14 6 0.000000023 -0.000000226 0.000000130 15 6 0.000000552 0.000000288 0.000000155 16 6 0.000000300 0.000000926 -0.000000199 17 6 0.000000789 0.000001408 -0.000000173 18 6 0.000001346 0.000001264 0.000000172 19 6 0.000001433 0.000000739 0.000000428 20 6 0.000000981 0.000000291 0.000000320 21 6 0.000000108 -0.000000247 0.000000131 22 6 -0.000000279 -0.000000119 -0.000000087 23 6 -0.000001150 0.000000047 -0.000000576 24 6 -0.000000716 -0.000000146 -0.000000290 25 6 -0.000000725 -0.000000236 -0.000000253 26 6 -0.000001188 -0.000000126 -0.000000533 27 6 -0.000001175 -0.000000218 -0.000000461 28 6 -0.000000692 -0.000000443 -0.000000173 29 6 -0.000000215 -0.000000514 0.000000113 30 6 -0.000000242 -0.000000447 0.000000061 31 6 -0.000000661 -0.000000501 -0.000000102 32 1 0.000000208 0.000000351 -0.000000034 33 1 0.000001242 -0.000000628 0.000000856 34 1 -0.000000091 0.000000944 -0.000000421 35 1 0.000001538 0.000001562 0.000000074 36 1 0.000000355 -0.000000548 0.000000398 37 1 -0.000001568 0.000000150 -0.000000818 38 1 -0.000001565 0.000000011 -0.000000753 39 1 -0.000001532 -0.000000149 -0.000000678 40 1 0.000000147 -0.000000675 0.000000342 41 1 0.000000115 -0.000000501 0.000000260 42 1 0.000000605 -0.000000819 0.000000627 43 1 -0.000000116 -0.000000998 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000652 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 0.000000018 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.86D-11 DEPred=-3.07D-11 R= 9.32D-01 Trust test= 9.32D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.18772539D-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: 0.81974 0.18026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.327098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734436 5.275619 7.319853 2 9 0 -1.123710 7.877788 3.771953 3 9 0 3.834770 9.718643 3.963123 4 8 0 3.139276 5.677171 4.877656 5 1 0 3.376046 5.429664 3.957818 6 7 0 5.317171 7.407692 0.969218 7 7 0 4.494000 6.002640 2.518425 8 7 0 4.996588 7.113324 3.109804 9 7 0 2.017305 7.547413 8.471934 10 7 0 -0.449378 9.374774 15.437098 11 6 0 4.706585 6.229370 1.236528 12 6 0 5.477586 7.936968 2.169239 13 6 0 4.934305 7.259642 4.554738 14 6 0 3.530824 6.986902 5.059492 15 6 0 2.381044 8.044355 4.920956 16 6 0 1.044951 7.519999 4.567170 17 6 0 0.091353 8.347389 4.105524 18 6 0 0.283931 9.777851 4.192996 19 6 0 1.559362 10.217595 4.182328 20 6 0 2.589801 9.395660 4.384943 21 6 0 3.040290 7.614705 6.291618 22 6 0 2.291244 6.927541 7.363599 23 6 0 1.091189 5.481708 8.896185 24 6 0 1.333753 6.743506 9.357612 25 6 0 0.942743 7.293561 10.668696 26 6 0 0.246031 6.522712 11.606155 27 6 0 -0.114137 7.052533 12.832165 28 6 0 0.220522 8.374471 13.142548 29 6 0 0.916224 9.154830 12.215209 30 6 0 1.271261 8.614235 10.991313 31 6 0 -0.150225 8.927972 14.412034 32 1 0 4.411136 5.520666 0.476183 33 1 0 5.924894 8.892569 2.399249 34 1 0 0.837907 6.466524 4.696111 35 1 0 -0.579222 10.398166 4.428323 36 1 0 3.647496 8.419842 6.691305 37 1 0 0.581971 4.666746 9.388048 38 1 0 -0.021225 5.496592 11.382671 39 1 0 -0.653657 6.447271 13.551200 40 1 0 1.175425 10.179302 12.456042 41 1 0 1.810098 9.212329 10.267588 42 1 0 5.279398 8.256002 4.810997 43 1 0 5.595634 6.521757 5.015354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951428 5.292619 0.000000 4 O 2.845900 4.923245 4.201616 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596861 7.039975 4.062201 4.797271 4.075818 7 N 5.585469 6.053608 4.041091 2.739922 1.910491 8 N 5.634120 6.203296 2.977526 2.938952 2.485960 9 N 2.562880 5.662592 5.324171 4.204219 5.168005 10 N 9.352100 11.780123 12.252521 11.749576 12.726808 11 C 6.837408 6.567952 4.513248 4.002398 3.132935 12 C 6.900926 6.793328 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617996 2.337407 3.603054 2.806887 3.189798 17 C 4.739980 1.344683 3.989208 4.125056 4.395923 18 C 5.670212 2.401868 3.558765 5.043544 5.340713 19 C 5.856437 3.583571 2.339762 4.857475 5.125917 20 C 5.130311 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046266 4.662183 2.909037 3.875535 23 C 1.714952 6.074926 7.057900 4.514581 5.441576 24 C 2.543167 6.206876 6.648837 4.946412 5.920719 25 C 3.989188 7.223338 7.694774 6.401064 7.377734 26 C 4.705632 8.067660 9.028230 7.372822 8.335994 27 C 6.079492 9.153563 10.067865 8.703478 9.673113 28 C 6.767467 9.479542 9.956477 9.170769 10.148325 29 C 6.299385 8.779563 8.771129 8.418774 9.386804 30 C 4.984025 7.641819 7.562191 7.035100 8.002603 31 C 8.196991 10.736009 11.210936 10.596834 11.574255 32 H 7.352591 6.859493 5.487619 4.584222 3.633384 33 H 7.406390 7.252373 2.738014 4.923510 4.573563 34 H 3.017623 2.587214 4.482715 2.439741 2.839419 35 H 6.320953 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027363 3.327139 4.060394 37 H 2.444654 6.690341 8.095194 5.282463 6.154372 38 H 4.431440 8.050378 9.367182 7.234404 8.165437 39 H 6.775355 9.894494 11.080572 9.497882 10.454999 40 H 7.123134 9.273424 8.911453 9.030938 9.981062 41 H 4.918592 7.251310 6.640928 6.581445 7.521565 42 H 5.267238 6.497881 2.223771 3.351856 3.512670 43 H 4.666093 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630582 6.149553 0.000000 10 N 15.698473 14.237289 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602475 13 C 3.608941 2.433206 1.453658 4.892457 12.324106 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964113 3.795436 3.314839 3.603985 10.971352 16 C 5.586568 4.289018 4.231398 4.024103 11.127827 17 C 6.166734 5.234503 5.155162 4.838883 11.390895 18 C 6.429923 5.897550 5.521064 5.127256 11.275196 19 C 5.686894 5.398752 4.754085 5.073491 11.463649 20 C 4.801848 4.315374 3.553542 4.521865 11.462424 21 C 5.792666 4.353046 3.768610 2.409316 9.945624 22 C 7.090478 5.402155 5.044618 1.299112 8.870251 23 C 9.187227 7.247504 7.169136 2.303219 7.766135 24 C 9.309883 7.570371 7.251774 1.377656 6.860268 25 C 10.640889 8.983586 8.579219 2.458635 5.385824 26 C 11.817109 10.045026 9.752158 3.743095 4.826384 27 C 13.052002 11.345062 10.983966 4.878480 3.505833 28 C 13.232554 11.694452 11.182900 5.072188 2.591202 29 C 12.202177 10.805757 10.184572 4.219985 3.506254 30 C 10.875087 9.433785 8.845845 2.835835 4.827425 31 C 14.591538 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345489 14.520654 34 H 5.902485 4.280714 4.497704 4.100749 11.201957 35 H 7.461621 6.978964 6.604418 5.587444 11.057003 36 H 6.046035 4.896158 4.044031 2.566962 9.704905 37 H 10.040498 8.017500 8.055491 3.346295 7.734353 38 H 11.857098 9.960833 9.809821 4.102908 5.626899 39 H 13.959924 12.182701 11.890822 5.843226 3.488354 40 H 12.521302 11.278904 10.552425 4.848579 3.489119 41 H 10.100295 8.806529 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123719 43 H 4.151342 2.778081 2.083249 5.079799 12.381221 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143917 2.696114 1.568246 0.000000 16 C 5.115317 5.056896 3.898078 2.589621 1.478262 17 C 5.832453 5.738393 4.983891 3.819809 2.449376 18 C 6.394708 5.870136 5.300775 4.368356 2.816526 19 C 5.872707 4.960470 4.503156 3.885030 2.437972 20 C 4.941527 3.921279 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622862 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808651 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655027 7.301658 6.185093 5.972346 26 C 11.292110 10.882310 8.499733 7.339218 7.180916 27 C 12.584743 12.072596 9.697704 8.585132 8.354452 28 C 12.902695 12.175453 9.859670 8.844165 8.507139 29 C 11.977336 11.100032 8.855480 7.920879 7.522299 30 C 10.613428 9.796982 7.528766 6.552887 6.197226 31 C 14.299126 13.510750 11.216152 10.236597 9.862488 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195346 5.483968 4.174865 2.766702 2.218417 35 H 7.450246 6.917072 6.345494 5.378436 3.813960 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003621 8.618950 7.404098 7.349541 39 H 13.432454 13.013853 10.621752 9.482098 9.286614 40 H 12.407600 11.373432 9.224110 8.393347 7.923954 41 H 9.942219 8.981106 6.797817 5.919264 5.502419 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179778 4.712356 4.634716 3.879837 23 C 4.785095 5.671176 6.420942 6.698378 6.157610 24 C 4.861551 5.630313 6.081335 6.237288 5.773995 25 C 6.106582 6.701541 6.967096 7.141650 6.827677 26 C 7.154031 7.720935 8.096437 8.395845 8.117449 27 C 8.358956 8.824576 9.067583 9.361512 9.173717 28 C 8.657189 9.037988 9.059138 9.245278 9.129729 29 C 7.821875 8.191420 8.071174 8.128362 8.010737 30 C 6.520596 6.991243 6.967491 7.001146 6.781835 31 C 10.016595 10.325676 10.263505 10.451445 10.405240 32 H 5.662572 6.310547 6.998011 6.627916 5.797521 33 H 5.513409 6.102360 5.985125 4.898259 3.913940 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672467 7.171127 38 H 7.189016 7.816430 8.373393 8.753917 8.425460 39 H 9.205911 9.663658 9.977366 10.338693 10.160378 40 H 8.326056 8.617556 8.320688 8.282706 8.231475 41 H 5.995347 6.455481 6.288853 6.172829 5.936923 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010431 6.458291 8.786857 8.609058 9.785827 34 H 2.952024 3.072494 4.321416 4.695975 6.030486 35 H 4.931570 5.375933 6.850082 6.427589 7.134228 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351565 43 H 3.058295 4.074053 6.035941 6.088350 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643397 12.776005 11.401620 33 H 11.073971 12.194317 12.174842 11.023095 9.775343 34 H 6.935574 8.212501 8.681229 7.985609 6.665585 35 H 8.198869 9.057269 8.981796 8.026072 7.048371 36 H 6.270950 7.330046 7.305118 6.205930 4.916742 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632105 9.740518 9.747872 8.641037 7.374944 43 H 8.488634 9.694624 9.918451 8.981529 7.667513 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071460 5.609849 6.085943 0.000000 35 H 10.100495 8.019545 6.977642 4.187812 0.000000 36 H 8.619196 6.900443 4.881779 3.961065 5.186521 37 H 6.628318 9.737199 9.759494 5.031797 7.667882 38 H 4.579089 11.772761 11.295613 6.810944 8.526414 39 H 2.673642 14.052289 13.176602 8.979852 9.941931 40 H 2.673776 13.254801 11.196081 8.609017 8.220156 41 H 4.593491 10.782643 8.885075 6.286967 6.419663 42 H 11.050441 5.198708 2.576512 4.789809 6.249699 43 H 11.273968 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634291 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514524 6.336644 4.950947 4.298020 0.000000 41 H 4.098032 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882446 10.717453 8.887541 43 H 3.194805 6.906398 8.552356 10.579218 9.395729 41 42 43 41 H 0.000000 42 H 6.536435 0.000000 43 H 7.011092 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407038464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2715 78. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2655 768. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001009 0.000000081 -0.000000529 2 9 0.000000643 0.000001903 -0.000000468 3 9 0.000001438 -0.000000081 0.000000605 4 8 -0.000000444 0.000000022 -0.000000202 5 1 -0.000000379 0.000000103 -0.000000226 6 7 0.000000903 -0.000000146 0.000000459 7 7 0.000000055 -0.000000056 0.000000054 8 7 0.000000406 -0.000000413 0.000000373 9 7 -0.000000230 -0.000000279 0.000000007 10 7 -0.000000642 -0.000000599 -0.000000078 11 6 0.000000368 0.000000069 0.000000143 12 6 0.000000905 -0.000000403 0.000000617 13 6 0.000000248 -0.000000655 0.000000376 14 6 0.000000075 -0.000000227 0.000000111 15 6 0.000000513 0.000000174 0.000000179 16 6 0.000000283 0.000000904 -0.000000236 17 6 0.000000789 0.000001472 -0.000000204 18 6 0.000001311 0.000001220 0.000000097 19 6 0.000001313 0.000000785 0.000000379 20 6 0.000001101 0.000000358 0.000000541 21 6 0.000000120 -0.000000223 0.000000132 22 6 -0.000000366 -0.000000107 -0.000000116 23 6 -0.000001168 0.000000065 -0.000000565 24 6 -0.000000732 -0.000000123 -0.000000307 25 6 -0.000000726 -0.000000244 -0.000000254 26 6 -0.000001157 -0.000000131 -0.000000521 27 6 -0.000001154 -0.000000256 -0.000000468 28 6 -0.000000684 -0.000000425 -0.000000170 29 6 -0.000000231 -0.000000508 0.000000085 30 6 -0.000000268 -0.000000438 0.000000042 31 6 -0.000000691 -0.000000511 -0.000000093 32 1 0.000000215 0.000000341 -0.000000035 33 1 0.000001251 -0.000000627 0.000000856 34 1 -0.000000082 0.000000945 -0.000000428 35 1 0.000001565 0.000001541 0.000000102 36 1 0.000000375 -0.000000542 0.000000399 37 1 -0.000001564 0.000000156 -0.000000820 38 1 -0.000001542 0.000000010 -0.000000745 39 1 -0.000001508 -0.000000157 -0.000000661 40 1 0.000000129 -0.000000666 0.000000338 41 1 0.000000091 -0.000000498 0.000000252 42 1 0.000000604 -0.000000835 0.000000636 43 1 -0.000000122 -0.000001001 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000029 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -3.18D-12 DEPred=-1.33D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.74014881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39332 0.60668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 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-0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000006 0.000004 NO Predicted change in Energy=-1.607517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734425 5.275623 7.319850 2 9 0 -1.123709 7.877783 3.771941 3 9 0 3.834767 9.718643 3.963122 4 8 0 3.139276 5.677172 4.877657 5 1 0 3.376046 5.429665 3.957820 6 7 0 5.317179 7.407691 0.969222 7 7 0 4.494002 6.002641 2.518428 8 7 0 4.996590 7.113325 3.109808 9 7 0 2.017302 7.547414 8.471934 10 7 0 -0.449364 9.374770 15.437106 11 6 0 4.706591 6.229370 1.236532 12 6 0 5.477592 7.936968 2.169243 13 6 0 4.934304 7.259645 4.554741 14 6 0 3.530822 6.986903 5.059493 15 6 0 2.381041 8.044355 4.920953 16 6 0 1.044950 7.519997 4.567164 17 6 0 0.091352 8.347386 4.105515 18 6 0 0.283927 9.777848 4.192987 19 6 0 1.559358 10.217594 4.182322 20 6 0 2.589798 9.395660 4.384940 21 6 0 3.040284 7.614707 6.291617 22 6 0 2.291238 6.927543 7.363597 23 6 0 1.091180 5.481711 8.896182 24 6 0 1.333748 6.743508 9.357611 25 6 0 0.942742 7.293562 10.668697 26 6 0 0.246031 6.522712 11.606156 27 6 0 -0.114133 7.052533 12.832168 28 6 0 0.220528 8.374469 13.142553 29 6 0 0.916230 9.154828 12.215212 30 6 0 1.271263 8.614234 10.991315 31 6 0 -0.150214 8.927969 14.412040 32 1 0 4.411144 5.520665 0.476186 33 1 0 5.924900 8.892568 2.399253 34 1 0 0.837907 6.466522 4.696104 35 1 0 -0.579227 10.398162 4.428313 36 1 0 3.647489 8.419845 6.691304 37 1 0 0.581960 4.666750 9.388045 38 1 0 -0.021228 5.496593 11.382671 39 1 0 -0.653652 6.447270 13.551204 40 1 0 1.175433 10.179300 12.456046 41 1 0 1.810100 9.212328 10.267589 42 1 0 5.279396 8.256005 4.811001 43 1 0 5.595632 6.521760 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125977 4.313443 0.981540 0.000000 6 N 7.596862 7.039976 4.062202 4.797272 4.075819 7 N 5.585470 6.053605 4.041090 2.739922 1.910491 8 N 5.634121 6.203296 2.977526 2.938953 2.485960 9 N 2.562880 5.662599 5.324172 4.204219 5.168005 10 N 9.352100 11.780144 12.252524 11.749575 12.726807 11 C 6.837409 6.567950 4.513247 4.002398 3.132936 12 C 6.900927 6.793329 3.015169 4.232009 3.728547 13 C 4.671338 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958761 16 C 3.617993 2.337407 3.603053 2.806887 3.189796 17 C 4.739975 1.344683 3.989208 4.125056 4.395921 18 C 5.670207 2.401868 3.558765 5.043544 5.340712 19 C 5.856433 3.583570 2.339762 4.857475 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237227 2.400650 3.214616 22 C 1.743788 5.046268 4.662184 2.909037 3.875535 23 C 1.714952 6.074928 7.057900 4.514582 5.441576 24 C 2.543167 6.206883 6.648838 4.946412 5.920719 25 C 3.989188 7.223350 7.694775 6.401064 7.377734 26 C 4.705632 8.067672 9.028232 7.372822 8.335994 27 C 6.079492 9.153579 10.067867 8.703478 9.673113 28 C 6.767467 9.479559 9.956479 9.170769 10.148324 29 C 6.299385 8.779580 8.771131 8.418773 9.386803 30 C 4.984025 7.641833 7.562194 7.035099 8.002603 31 C 8.196991 10.736028 11.210938 10.596834 11.574255 32 H 7.352592 6.859490 5.487618 4.584222 3.633384 33 H 7.406392 7.252376 2.738018 4.923511 4.573564 34 H 3.017620 2.587213 4.482714 2.439741 2.839417 35 H 6.320948 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690341 8.095194 5.282463 6.154373 38 H 4.431440 8.050388 9.367183 7.234404 8.165438 39 H 6.775356 9.894509 11.080574 9.497882 10.454999 40 H 7.123134 9.273442 8.911455 9.030937 9.981062 41 H 4.918592 7.251324 6.640930 6.581445 7.521564 42 H 5.267240 6.497880 2.223772 3.351856 3.512671 43 H 4.666096 6.966666 3.798409 2.601149 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237287 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602474 13 C 3.608941 2.433207 1.453658 4.892455 12.324102 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964114 3.795435 3.314839 3.603987 10.971356 16 C 5.586568 4.289015 4.231398 4.024108 11.127838 17 C 6.166735 5.234501 5.155162 4.838890 11.390911 18 C 6.429925 5.897548 5.521064 5.127261 11.275211 19 C 5.686896 5.398750 4.754086 5.073494 11.463659 20 C 4.801850 4.315373 3.553542 4.521867 11.462430 21 C 5.792667 4.353045 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983585 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752157 3.743095 4.826384 27 C 13.052003 11.345061 10.983964 4.878479 3.505833 28 C 13.232554 11.694450 11.182898 5.072188 2.591202 29 C 12.202178 10.805756 10.184570 4.219985 3.506254 30 C 10.875087 9.433784 8.845843 2.835835 4.827424 31 C 14.591538 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128933 7.345490 14.520653 34 H 5.902484 4.280711 4.497703 4.100755 11.201968 35 H 7.461623 6.978962 6.604418 5.587450 11.057021 36 H 6.046036 4.896157 4.044031 2.566961 9.704902 37 H 10.040500 8.017500 8.055492 3.346295 7.734353 38 H 11.857099 9.960833 9.809821 4.102908 5.626899 39 H 13.959925 12.182700 11.890821 5.843226 3.488354 40 H 12.521302 11.278902 10.552422 4.848579 3.489119 41 H 10.100295 8.806528 8.111311 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123713 43 H 4.151342 2.778082 2.083249 5.079796 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719885 4.143919 2.696114 1.568245 0.000000 16 C 5.115315 5.056897 3.898078 2.589621 1.478262 17 C 5.832451 5.738394 4.983891 3.819809 2.449376 18 C 6.394708 5.870139 5.300775 4.368356 2.816526 19 C 5.872707 4.960473 4.503156 3.885030 2.437971 20 C 4.941527 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617058 2.687349 23 C 8.502967 8.397655 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024779 4.833239 4.740566 25 C 10.211014 9.655027 7.301656 6.185093 5.972349 26 C 11.292110 10.882310 8.499731 7.339218 7.180919 27 C 12.584743 12.072596 9.697701 8.585132 8.354456 28 C 12.902695 12.175452 9.859666 8.844164 8.507144 29 C 11.977336 11.100031 8.855476 7.920878 7.522303 30 C 10.613428 9.796981 7.528762 6.552887 6.197230 31 C 14.299126 13.510749 11.216148 10.236596 9.862493 32 H 1.080591 3.137240 4.464567 4.891986 5.499662 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195344 5.483968 4.174865 2.766702 2.218418 35 H 7.450246 6.917074 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268308 9.315183 7.001916 5.728461 5.882161 38 H 11.217548 11.003622 8.618948 7.404098 7.349543 39 H 13.432455 13.013853 10.621749 9.482098 9.286618 40 H 12.407600 11.373431 9.224106 8.393346 7.923958 41 H 9.942219 8.981105 6.797813 5.919263 5.502423 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743268 4.084229 3.662961 2.647668 22 C 3.118377 4.179779 4.712357 4.634716 3.879837 23 C 4.785096 5.671176 6.420942 6.698377 6.157610 24 C 4.861556 5.630319 6.081340 6.237291 5.773996 25 C 6.106589 6.701550 6.967104 7.141655 6.827680 26 C 7.154038 7.720944 8.096445 8.395850 8.117452 27 C 8.358964 8.824588 9.067593 9.361518 9.173720 28 C 8.657198 9.038002 9.059151 9.245286 9.129734 29 C 7.821885 8.191434 8.071187 8.128371 8.010742 30 C 6.520605 6.991255 6.967502 7.001153 6.781839 31 C 10.016605 10.325691 10.263519 10.451455 10.405245 32 H 5.662570 6.310545 6.998010 6.627916 5.797521 33 H 5.513411 6.102363 5.985130 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718499 37 H 5.621056 6.457004 7.293886 7.672465 7.171127 38 H 7.189022 7.816438 8.373399 8.753921 8.425462 39 H 9.205920 9.663670 9.977376 10.338699 10.160382 40 H 8.326067 8.617571 8.320703 8.282716 8.231481 41 H 5.995356 6.455493 6.288864 6.172837 5.936927 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050968 9.478683 10.911474 33 H 5.010433 6.458292 8.786859 8.609058 9.785828 34 H 2.952025 3.072496 4.321419 4.695981 6.030494 35 H 4.931570 5.375933 6.850081 6.427594 7.134237 36 H 1.084756 2.125643 4.475358 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351562 43 H 3.058295 4.074052 6.035941 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643398 12.776005 11.401621 33 H 11.073971 12.194317 12.174842 11.023094 9.775343 34 H 6.935582 8.212511 8.681240 7.985620 6.665594 35 H 8.198878 9.057281 8.981811 8.026087 7.048383 36 H 6.270948 7.330044 7.305116 6.205927 4.916739 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632103 9.740515 9.747868 8.641033 7.374940 43 H 8.488630 9.694619 9.918445 8.981522 7.667507 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071471 5.609846 6.085945 0.000000 35 H 10.100512 8.019544 6.977647 4.187812 0.000000 36 H 8.619193 6.900443 4.881780 3.961066 5.186520 37 H 6.628318 9.737199 9.759496 5.031799 7.667880 38 H 4.579089 11.772762 11.295613 6.810951 8.526420 39 H 2.673642 14.052290 13.176602 8.979862 9.941943 40 H 2.673776 13.254801 11.196080 8.609028 8.220173 41 H 4.593491 10.782643 8.885074 6.286976 6.419676 42 H 11.050437 5.198708 2.576512 4.789809 6.249699 43 H 11.273961 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634290 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514522 6.336644 4.950947 4.298020 0.000000 41 H 4.098029 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476496 8.882444 10.717450 8.887536 43 H 3.194805 6.906399 8.552353 10.579213 9.395721 41 42 43 41 H 0.000000 42 H 6.536431 0.000000 43 H 7.011087 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405066046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000006 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2608 624. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2504 1750. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000941 0.000000032 -0.000000509 2 9 0.000000642 0.000001910 -0.000000420 3 9 0.000001595 -0.000000037 0.000000571 4 8 -0.000000461 0.000000042 -0.000000214 5 1 -0.000000376 0.000000085 -0.000000235 6 7 0.000000809 -0.000000071 0.000000451 7 7 0.000000128 -0.000000137 0.000000042 8 7 0.000000429 -0.000000396 0.000000366 9 7 -0.000000371 -0.000000264 -0.000000045 10 7 -0.000000698 -0.000000628 -0.000000206 11 6 0.000000331 0.000000077 0.000000190 12 6 0.000000930 -0.000000413 0.000000578 13 6 0.000000265 -0.000000666 0.000000391 14 6 0.000000064 -0.000000272 0.000000110 15 6 0.000000572 0.000000090 0.000000174 16 6 0.000000207 0.000000911 -0.000000275 17 6 0.000000820 0.000001584 -0.000000196 18 6 0.000001340 0.000001147 0.000000178 19 6 0.000001221 0.000000855 0.000000376 20 6 0.000000939 0.000000338 0.000000485 21 6 0.000000139 -0.000000253 0.000000130 22 6 -0.000000325 -0.000000102 -0.000000057 23 6 -0.000001108 0.000000068 -0.000000547 24 6 -0.000000728 -0.000000085 -0.000000304 25 6 -0.000000713 -0.000000251 -0.000000242 26 6 -0.000001126 -0.000000119 -0.000000575 27 6 -0.000001209 -0.000000342 -0.000000503 28 6 -0.000000690 -0.000000464 -0.000000241 29 6 -0.000000175 -0.000000438 0.000000005 30 6 -0.000000241 -0.000000503 0.000000025 31 6 -0.000000707 -0.000000396 0.000000188 32 1 0.000000205 0.000000353 -0.000000035 33 1 0.000001238 -0.000000625 0.000000859 34 1 -0.000000077 0.000000941 -0.000000411 35 1 0.000001604 0.000001525 0.000000096 36 1 0.000000387 -0.000000527 0.000000402 37 1 -0.000001556 0.000000147 -0.000000817 38 1 -0.000001547 0.000000016 -0.000000737 39 1 -0.000001538 -0.000000149 -0.000000653 40 1 0.000000124 -0.000000653 0.000000352 41 1 0.000000106 -0.000000503 0.000000271 42 1 0.000000607 -0.000000823 0.000000636 43 1 -0.000000113 -0.000001005 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000653 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 0.000000071 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 8.19D-12 DEPred=-1.61D-12 R=-5.09D+00 Trust test=-5.09D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.09427539D-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: 0.57601 0.42399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 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0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 -0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 -0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 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0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000041 0.000004 NO Predicted change in Energy=-2.921591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734475 5.275600 7.319865 2 9 0 -1.123708 7.877825 3.772009 3 9 0 3.834790 9.718638 3.963132 4 8 0 3.139273 5.677165 4.877646 5 1 0 3.376035 5.429662 3.957805 6 7 0 5.317141 7.407695 0.969199 7 7 0 4.493981 6.002636 2.518406 8 7 0 4.996579 7.113315 3.109787 9 7 0 2.017322 7.547403 8.471935 10 7 0 -0.449448 9.374797 15.437060 11 6 0 4.706553 6.229373 1.236509 12 6 0 5.477571 7.936962 2.169222 13 6 0 4.934311 7.259624 4.554722 14 6 0 3.530833 6.986891 5.059488 15 6 0 2.381061 8.044355 4.920970 16 6 0 1.044959 7.520013 4.567197 17 6 0 0.091363 8.347414 4.105568 18 6 0 0.283953 9.777873 4.193047 19 6 0 1.559388 10.217607 4.182365 20 6 0 2.589823 9.395663 4.384964 21 6 0 3.040316 7.614690 6.291623 22 6 0 2.291271 6.927527 7.363605 23 6 0 1.091220 5.481693 8.896193 24 6 0 1.333772 6.743495 9.357615 25 6 0 0.942748 7.293557 10.668692 26 6 0 0.246062 6.522698 11.606162 27 6 0 -0.114124 7.052527 12.832164 28 6 0 0.220490 8.374481 13.142528 29 6 0 0.916168 9.154848 12.215176 30 6 0 1.271223 8.614246 10.991289 31 6 0 -0.150277 8.927990 14.412004 32 1 0 4.411094 5.520675 0.476162 33 1 0 5.924885 8.892560 2.399233 34 1 0 0.837909 6.466539 4.696134 35 1 0 -0.579191 10.398194 4.428390 36 1 0 3.647533 8.419819 6.691310 37 1 0 0.582003 4.666731 9.388058 38 1 0 -0.021159 5.496566 11.382695 39 1 0 -0.653624 6.447257 13.551209 40 1 0 1.175335 10.179333 12.455994 41 1 0 1.810040 9.212347 10.267555 42 1 0 5.279414 8.255980 4.810985 43 1 0 5.595639 6.521731 5.015327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246719 0.000000 3 F 5.951434 5.292619 0.000000 4 O 2.845900 4.923245 4.201617 0.000000 5 H 3.744583 5.125984 4.313444 0.981540 0.000000 6 N 7.596860 7.039979 4.062198 4.797270 4.075816 7 N 5.585469 6.053617 4.041093 2.739923 1.910490 8 N 5.634117 6.203300 2.977525 2.938952 2.485958 9 N 2.562880 5.662557 5.324168 4.204222 5.168007 10 N 9.352101 11.780024 12.252508 11.749580 12.726810 11 C 6.837409 6.567961 4.513248 4.002397 3.132934 12 C 6.900923 6.793329 3.015163 4.232007 3.728544 13 C 4.671330 6.139578 2.757839 2.414668 2.476550 14 C 3.356296 4.910817 2.959194 1.379046 1.913800 15 C 3.720050 3.692052 2.415368 2.486031 2.958764 16 C 3.618010 2.337407 3.603054 2.806887 3.189802 17 C 4.739996 1.344683 3.989209 4.125056 4.395928 18 C 5.670226 2.401867 3.558765 5.043544 5.340716 19 C 5.856449 3.583570 2.339762 4.857475 5.125920 20 C 5.130319 4.058308 1.353587 3.791023 4.065680 21 C 2.869467 4.874094 3.237230 2.400651 3.214616 22 C 1.743788 5.046257 4.662185 2.909038 3.875536 23 C 1.714952 6.074917 7.057901 4.514582 5.441577 24 C 2.543168 6.206843 6.648835 4.946414 5.920721 25 C 3.989188 7.223285 7.694768 6.401067 7.377736 26 C 4.705632 8.067626 9.028229 7.372824 8.335996 27 C 6.079492 9.153512 10.067860 8.703481 9.673115 28 C 6.767467 9.479459 9.956467 9.170773 10.148327 29 C 6.299385 8.779462 8.771115 8.418778 9.386806 30 C 4.984025 7.641728 7.562179 7.035103 8.002606 31 C 8.196991 10.735916 11.210924 10.596838 11.574258 32 H 7.352594 6.859505 5.487620 4.584221 3.633383 33 H 7.406387 7.252370 2.738007 4.923508 4.573560 34 H 3.017637 2.587214 4.482715 2.439741 2.839424 35 H 6.320969 2.660751 4.490154 6.026352 6.368012 36 H 3.733763 5.619681 3.027367 3.327139 4.060394 37 H 2.444654 6.690334 8.095196 5.282463 6.154374 38 H 4.431440 8.050375 9.367185 7.234405 8.165439 39 H 6.775355 9.894455 11.080569 9.497884 10.455001 40 H 7.123134 9.273301 8.911433 9.030942 9.981065 41 H 4.918593 7.251203 6.640910 6.581450 7.521568 42 H 5.267233 6.497880 2.223772 3.351856 3.512669 43 H 4.666083 6.966668 3.798410 2.601151 2.690281 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197522 6.630584 6.149556 0.000000 10 N 15.698473 14.237295 13.665108 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200644 14.602481 13 C 3.608941 2.433206 1.453658 4.892464 12.324127 14 C 4.483128 2.890244 2.442484 3.774875 11.368321 15 C 4.964111 3.795439 3.314838 3.603973 10.971327 16 C 5.586568 4.289023 4.231400 4.024080 11.127776 17 C 6.166736 5.234511 5.155164 4.838854 11.390817 18 C 6.429924 5.897556 5.521065 5.127227 11.275113 19 C 5.686893 5.398757 4.754086 5.073471 11.463590 20 C 4.801847 4.315377 3.553542 4.521853 11.462392 21 C 5.792665 4.353047 3.768610 2.409317 9.945625 22 C 7.090478 5.402157 5.044618 1.299112 8.870251 23 C 9.187226 7.247505 7.169136 2.303219 7.766135 24 C 9.309882 7.570374 7.251777 1.377656 6.860268 25 C 10.640888 8.983590 8.579224 2.458635 5.385825 26 C 11.817108 10.045028 9.752160 3.743095 4.826384 27 C 13.052001 11.345065 10.983970 4.878479 3.505833 28 C 13.232553 11.694457 11.182909 5.072188 2.591202 29 C 12.202176 10.805764 10.184583 4.219985 3.506254 30 C 10.875086 9.433791 8.845854 2.835835 4.827425 31 C 14.591537 13.099026 12.550828 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195913 33 H 2.149227 3.226973 2.128932 7.345489 14.520661 34 H 5.902486 4.280720 4.497705 4.100727 11.201908 35 H 7.461623 6.978971 6.604419 5.587410 11.056898 36 H 6.046035 4.896158 4.044030 2.566968 9.704916 37 H 10.040497 8.017501 8.055491 3.346295 7.734353 38 H 11.857097 9.960834 9.809821 4.102908 5.626899 39 H 13.959923 12.182703 11.890825 5.843226 3.488354 40 H 12.521301 11.278912 10.552438 4.848579 3.489119 41 H 10.100294 8.806536 8.111325 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954380 12.123741 43 H 4.151342 2.778080 2.083250 5.079813 12.381259 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538608 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719887 4.143914 2.696114 1.568246 0.000000 16 C 5.115321 5.056894 3.898079 2.589621 1.478262 17 C 5.832459 5.738392 4.983892 3.819809 2.449376 18 C 6.394714 5.870135 5.300775 4.368356 2.816526 19 C 5.872711 4.960469 4.503157 3.885031 2.437972 20 C 4.941529 3.921276 3.176177 2.672576 1.468644 21 C 5.499966 4.799819 2.594246 1.467274 1.580480 22 C 6.622863 6.176818 3.871146 2.617058 2.687347 23 C 8.502966 8.397653 6.064550 4.789326 4.902380 24 C 8.808651 8.382626 6.024786 4.833240 4.740555 25 C 10.211014 9.655029 7.301668 6.185095 5.972332 26 C 11.292110 10.882310 8.499738 7.339219 7.180909 27 C 12.584742 12.072598 9.697713 8.585133 8.354440 28 C 12.902695 12.175457 9.859687 8.844168 8.507118 29 C 11.977335 11.100038 8.855501 7.920883 7.522270 30 C 10.613427 9.796986 7.528785 6.552891 6.197200 31 C 14.299126 13.510755 11.216171 10.236600 9.862464 32 H 1.080591 3.137239 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879905 4.054629 4.431399 34 H 5.195350 5.483967 4.174865 2.766701 2.218417 35 H 7.450252 6.917071 6.345494 5.378436 3.813959 36 H 5.972807 4.902190 2.750792 2.174797 2.208852 37 H 9.268307 9.315180 7.001915 5.728460 5.882162 38 H 11.217547 11.003620 8.618949 7.404098 7.349543 39 H 13.432454 13.013854 10.621758 9.482099 9.286606 40 H 12.407599 11.373440 9.224136 8.393351 7.923918 41 H 9.942219 8.981112 6.797842 5.919268 5.502385 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892996 3.180744 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084228 3.662962 2.647669 22 C 3.118369 4.179770 4.712349 4.634713 3.879836 23 C 4.785091 5.671170 6.420937 6.698376 6.157610 24 C 4.861532 5.630287 6.081310 6.237272 5.773985 25 C 6.106551 6.701498 6.967052 7.141621 6.827660 26 C 7.154013 7.720909 8.096411 8.395829 8.117440 27 C 8.358930 8.824537 9.067542 9.361485 9.173702 28 C 8.657145 9.037923 9.059069 9.245229 9.129702 29 C 7.821819 8.191337 8.071085 8.128299 8.010701 30 C 6.520544 6.991168 6.967411 7.001089 6.781802 31 C 10.016547 10.325604 10.263427 10.451391 10.405210 32 H 5.662578 6.310556 6.998019 6.627922 5.797525 33 H 5.513404 6.102355 5.985120 4.898252 3.913934 34 H 1.081343 2.108030 3.394834 3.854219 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477771 4.397459 4.404463 3.726552 2.718501 37 H 5.621053 6.457000 7.293884 7.672466 7.171128 38 H 7.189016 7.816430 8.373394 8.753919 8.425462 39 H 9.205893 9.663630 9.977337 10.338674 10.160368 40 H 8.325989 8.617456 8.320578 8.282625 8.231429 41 H 5.995283 6.455389 6.288752 6.172755 5.936879 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680393 5.870080 6.284315 5.535761 4.206159 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211310 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621363 5.702742 4.228293 32 H 6.331154 7.342326 9.050968 9.478682 10.911471 33 H 5.010428 6.458289 8.786855 8.609058 9.785829 34 H 2.952022 3.072486 4.321410 4.695955 6.030456 35 H 4.931568 5.375925 6.850075 6.427558 7.134174 36 H 1.084756 2.125644 4.475359 3.908035 4.940030 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148452 6.475073 6.207056 7.351576 43 H 3.058295 4.074056 6.035942 6.088362 7.362449 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643394 12.776000 11.401617 33 H 11.073971 12.194319 12.174847 11.023102 9.775349 34 H 6.935556 8.212475 8.681187 7.985557 6.665537 35 H 8.198837 9.057218 8.981709 8.025961 7.048273 36 H 6.270953 7.330051 7.305128 6.205943 4.916754 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632111 9.740527 9.747890 8.641061 7.374965 43 H 8.488645 9.694642 9.918483 8.981569 7.667549 31 32 33 34 35 31 C 0.000000 32 H 15.054023 0.000000 33 H 13.461631 4.166458 0.000000 34 H 10.071414 5.609855 6.085940 0.000000 35 H 10.100397 8.019554 6.977637 4.187812 0.000000 36 H 8.619206 6.900444 4.881776 3.961063 5.186518 37 H 6.628318 9.737199 9.759492 5.031793 7.667877 38 H 4.579089 11.772762 11.295610 6.810943 8.526413 39 H 2.673642 14.052288 13.176603 8.979833 9.941895 40 H 2.673777 13.254795 11.196091 8.608956 8.220017 41 H 4.593491 10.782639 8.885083 6.286910 6.419541 42 H 11.050462 5.198708 2.576512 4.789808 6.249697 43 H 11.274004 4.796799 3.545868 4.768746 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634290 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514540 6.336644 4.950947 4.298020 0.000000 41 H 4.098049 4.790012 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882444 10.717459 8.887571 43 H 3.194804 6.906399 8.552354 10.579231 9.395779 41 42 43 41 H 0.000000 42 H 6.536463 0.000000 43 H 7.011139 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202540 0.0637676 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4415512153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000009 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2169 380. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3271 1784. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000937 0.000000149 -0.000000540 2 9 0.000000532 0.000001926 -0.000000524 3 9 0.000000933 -0.000000209 0.000000789 4 8 -0.000000403 -0.000000076 -0.000000201 5 1 -0.000000428 0.000000075 -0.000000218 6 7 0.000000899 -0.000000204 0.000000606 7 7 -0.000000015 -0.000000067 0.000000128 8 7 0.000000526 -0.000000438 0.000000473 9 7 -0.000000196 -0.000000185 0.000000005 10 7 -0.000000670 -0.000000494 0.000000148 11 6 0.000000450 0.000000142 -0.000000043 12 6 0.000000820 -0.000000321 0.000000516 13 6 0.000000254 -0.000000587 0.000000363 14 6 0.000000139 -0.000000032 0.000000121 15 6 0.000000330 0.000000544 0.000000055 16 6 0.000000587 0.000000824 -0.000000116 17 6 0.000000653 0.000001010 -0.000000126 18 6 0.000001218 0.000001497 -0.000000016 19 6 0.000002056 0.000000613 0.000000505 20 6 0.000001321 0.000000313 0.000000319 21 6 0.000000078 -0.000000164 0.000000111 22 6 -0.000000439 -0.000000237 -0.000000144 23 6 -0.000001257 0.000000005 -0.000000596 24 6 -0.000000706 -0.000000169 -0.000000321 25 6 -0.000000739 -0.000000221 -0.000000250 26 6 -0.000001248 -0.000000144 -0.000000441 27 6 -0.000001178 -0.000000215 -0.000000478 28 6 -0.000000650 -0.000000363 -0.000000153 29 6 -0.000000248 -0.000000587 0.000000132 30 6 -0.000000225 -0.000000344 0.000000094 31 6 -0.000000650 -0.000000689 -0.000000405 32 1 0.000000199 0.000000304 -0.000000022 33 1 0.000001257 -0.000000664 0.000000858 34 1 -0.000000107 0.000001001 -0.000000449 35 1 0.000001354 0.000001636 0.000000130 36 1 0.000000354 -0.000000580 0.000000393 37 1 -0.000001536 0.000000163 -0.000000809 38 1 -0.000001549 0.000000025 -0.000000766 39 1 -0.000001521 -0.000000137 -0.000000679 40 1 0.000000163 -0.000000694 0.000000350 41 1 0.000000125 -0.000000527 0.000000255 42 1 0.000000598 -0.000000868 0.000000626 43 1 -0.000000145 -0.000001011 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000070 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.05D-11 DEPred=-2.92D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.31137627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806416D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98668 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 -0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 -0.00000 -0.00000 2.10836 A26 2.03154 -0.00000 0.00000 0.00000 0.00000 2.03154 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.08074 -0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 0.00000 0.00000 2.10291 A31 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07238 0.00000 0.00000 -0.00000 -0.00000 2.07238 A36 2.08705 -0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 A38 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 0.00000 0.00000 0.00000 0.00000 2.17186 A40 2.12748 0.00000 0.00000 0.00000 0.00000 2.12748 A41 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A42 2.11329 -0.00000 0.00000 0.00000 0.00000 2.11329 A43 2.10914 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 -0.00000 0.00000 0.00000 0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 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0.00000 0.00000 -2.56365 D41 2.45020 0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10061 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 0.00001 0.00001 -2.36192 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 0.00000 0.00000 0.00000 0.00000 0.30402 D49 -0.25662 0.00000 0.00000 -0.00000 -0.00000 -0.25663 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02925 D54 3.04149 0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00001 0.00001 -2.52227 D56 0.48997 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18967 -0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 -0.00000 0.00000 0.00000 0.00000 -2.08127 D59 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0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00001 0.00001 3.14129 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.266472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734450 5.275620 7.319858 2 9 0 -1.123718 7.877750 3.771951 3 9 0 3.834745 9.718645 3.963102 4 8 0 3.139289 5.677174 4.877662 5 1 0 3.376058 5.429666 3.957825 6 7 0 5.317180 7.407693 0.969219 7 7 0 4.494006 6.002648 2.518431 8 7 0 4.996591 7.113336 3.109806 9 7 0 2.017301 7.547420 8.471933 10 7 0 -0.449362 9.374768 15.437108 11 6 0 4.706596 6.229371 1.236533 12 6 0 5.477591 7.936976 2.169238 13 6 0 4.934304 7.259661 4.554739 14 6 0 3.530825 6.986910 5.059493 15 6 0 2.381036 8.044352 4.920951 16 6 0 1.044947 7.519983 4.567168 17 6 0 0.091342 8.347363 4.105519 18 6 0 0.283907 9.777828 4.192984 19 6 0 1.559335 10.217581 4.182313 20 6 0 2.589782 9.395656 4.384931 21 6 0 3.040284 7.614714 6.291615 22 6 0 2.291244 6.927547 7.363599 23 6 0 1.091201 5.481709 8.896189 24 6 0 1.333754 6.743510 9.357613 25 6 0 0.942744 7.293565 10.668697 26 6 0 0.245972 6.522736 11.606128 27 6 0 -0.114192 7.052555 12.832140 28 6 0 0.220529 8.374470 13.142553 29 6 0 0.916289 9.154809 12.215240 30 6 0 1.271322 8.614216 10.991342 31 6 0 -0.150212 8.927968 14.412042 32 1 0 4.411151 5.520663 0.476191 33 1 0 5.924897 8.892578 2.399245 34 1 0 0.837913 6.466507 4.696113 35 1 0 -0.579250 10.398136 4.428312 36 1 0 3.647483 8.419857 6.691300 37 1 0 0.581996 4.666743 9.388058 38 1 0 -0.021338 5.496636 11.382619 39 1 0 -0.653758 6.447308 13.551154 40 1 0 1.175538 10.179264 12.456096 41 1 0 1.810204 9.212295 10.267637 42 1 0 5.279388 8.256025 4.810994 43 1 0 5.595639 6.521784 5.015360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951430 5.292616 0.000000 4 O 2.845899 4.923247 4.201614 0.000000 5 H 3.744580 5.125978 4.313439 0.981540 0.000000 6 N 7.596861 7.039987 4.062197 4.797273 4.075820 7 N 5.585465 6.053606 4.041081 2.739921 1.910490 8 N 5.634119 6.203300 2.977521 2.938953 2.485961 9 N 2.562880 5.662592 5.324178 4.204219 5.168005 10 N 9.352100 11.780140 12.252536 11.749575 12.726806 11 C 6.837407 6.567956 4.513239 4.002398 3.132936 12 C 6.900927 6.793340 3.015167 4.232011 3.728549 13 C 4.671335 6.139578 2.757837 2.414668 2.476554 14 C 3.356296 4.910817 2.959192 1.379047 1.913801 15 C 3.720041 3.692053 2.415368 2.486032 2.958761 16 C 3.617994 2.337408 3.603052 2.806888 3.189797 17 C 4.739977 1.344683 3.989206 4.125057 4.395922 18 C 5.670210 2.401868 3.558764 5.043545 5.340712 19 C 5.856434 3.583570 2.339761 4.857474 5.125915 20 C 5.130310 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874095 3.237231 2.400651 3.214616 22 C 1.743788 5.046264 4.662188 2.909037 3.875534 23 C 1.714952 6.074923 7.057904 4.514580 5.441574 24 C 2.543168 6.206874 6.648844 4.946411 5.920718 25 C 3.989188 7.223340 7.694783 6.401063 7.377733 26 C 4.705632 8.067617 9.028232 7.372822 8.335993 27 C 6.079492 9.153531 10.067869 8.703478 9.673112 28 C 6.767466 9.479553 9.956490 9.170768 10.148324 29 C 6.299385 8.779615 8.771150 8.418772 9.386802 30 C 4.984025 7.641872 7.562212 7.035097 8.002602 31 C 8.196991 10.736024 11.210950 10.596833 11.574254 32 H 7.352588 6.859494 5.487609 4.584221 3.633383 33 H 7.406393 7.252390 2.738023 4.923513 4.573566 34 H 3.017620 2.587214 4.482712 2.439742 2.839417 35 H 6.320951 2.660751 4.490154 6.026353 6.368007 36 H 3.733766 5.619683 3.027372 3.327139 4.060394 37 H 2.444654 6.690343 8.095198 5.282461 6.154370 38 H 4.431440 8.050293 9.367175 7.234405 8.165436 39 H 6.775356 9.894435 11.080571 9.497883 10.454998 40 H 7.123134 9.273506 8.911481 9.030935 9.981061 41 H 4.918592 7.251403 6.640958 6.581442 7.521563 42 H 5.267238 6.497881 2.223773 3.351856 3.512672 43 H 4.666092 6.966668 3.798409 2.601150 2.690287 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630579 6.149553 0.000000 10 N 15.698477 14.237285 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200647 14.602478 13 C 3.608941 2.433207 1.453658 4.892456 12.324102 14 C 4.483131 2.890240 2.442484 3.774874 11.368318 15 C 4.964118 3.795433 3.314840 3.603986 10.971358 16 C 5.586575 4.289014 4.231401 4.024104 11.127838 17 C 6.166745 5.234500 5.155166 4.838884 11.390910 18 C 6.429933 5.897546 5.521067 5.127258 11.275214 19 C 5.686901 5.398746 4.754086 5.073492 11.463664 20 C 4.801852 4.315368 3.553542 4.521868 11.462436 21 C 5.792669 4.353044 3.768611 2.409317 9.945625 22 C 7.090481 5.402153 5.044618 1.299112 8.870251 23 C 9.187228 7.247501 7.169135 2.303219 7.766135 24 C 9.309885 7.570369 7.251774 1.377656 6.860268 25 C 10.640892 8.983583 8.579218 2.458635 5.385824 26 C 11.817111 10.045025 9.752162 3.743095 4.826384 27 C 13.052004 11.345061 10.983969 4.878480 3.505833 28 C 13.232557 11.694449 11.182899 5.072188 2.591202 29 C 12.202182 10.805753 10.184567 4.219985 3.506254 30 C 10.875091 9.433780 8.845839 2.835835 4.827424 31 C 14.591542 13.099017 12.550817 6.472165 1.157532 32 H 2.150547 2.099981 3.132934 8.588955 16.195918 33 H 2.149227 3.226972 2.128932 7.345495 14.520659 34 H 5.902491 4.280711 4.497706 4.100750 11.201966 35 H 7.461633 6.978961 6.604421 5.587444 11.057023 36 H 6.046038 4.896156 4.044031 2.566962 9.704903 37 H 10.040499 8.017496 8.055489 3.346295 7.734352 38 H 11.857099 9.960834 9.809829 4.102908 5.626899 39 H 13.959926 12.182701 11.890828 5.843226 3.488354 40 H 12.521307 11.278898 10.552416 4.848580 3.489118 41 H 10.100299 8.806522 8.111303 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123714 43 H 4.151340 2.778084 2.083249 5.079796 12.381210 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143924 2.696114 1.568245 0.000000 16 C 5.115318 5.056904 3.898079 2.589621 1.478262 17 C 5.832455 5.738404 4.983892 3.819809 2.449376 18 C 6.394710 5.870148 5.300776 4.368356 2.816527 19 C 5.872707 4.960480 4.503155 3.885029 2.437971 20 C 4.941525 3.921286 3.176176 2.672574 1.468644 21 C 5.499966 4.799824 2.594247 1.467274 1.580480 22 C 6.622862 6.176822 3.871144 2.617057 2.687348 23 C 8.502965 8.397655 6.064548 4.789325 4.902380 24 C 8.808651 8.382629 6.024779 4.833239 4.740564 25 C 10.211013 9.655030 7.301656 6.185093 5.972348 26 C 11.292108 10.882315 8.499741 7.339220 7.180905 27 C 12.584742 12.072602 9.697710 8.585133 8.354444 28 C 12.902695 12.175456 9.859667 8.844165 8.507144 29 C 11.977337 11.100033 8.855468 7.920878 7.522316 30 C 10.613429 9.796982 7.528753 6.552886 6.197245 31 C 14.299127 13.510753 11.216148 10.236597 9.862494 32 H 1.080591 3.137240 4.464567 4.891984 5.499661 33 H 3.151004 1.079890 2.879904 4.054636 4.431415 34 H 5.195347 5.483975 4.174866 2.766702 2.218418 35 H 7.450249 6.917084 6.345494 5.378436 3.813959 36 H 5.972807 4.902194 2.750792 2.174797 2.208852 37 H 9.268305 9.315182 7.001913 5.728459 5.882162 38 H 11.217544 11.003629 8.618967 7.404100 7.349517 39 H 13.432453 13.013860 10.621763 9.482100 9.286599 40 H 12.407603 11.373432 9.224091 8.393345 7.923981 41 H 9.942221 8.981104 6.797793 5.919260 5.502453 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180740 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446016 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743267 4.084229 3.662960 2.647669 22 C 3.118375 4.179776 4.712356 4.634715 3.879838 23 C 4.785094 5.671174 6.420942 6.698377 6.157611 24 C 4.861551 5.630313 6.081336 6.237289 5.773997 25 C 6.106584 6.701543 6.967100 7.141654 6.827681 26 C 7.154007 7.720901 8.096404 8.395822 8.117438 27 C 8.358939 8.824551 9.067558 9.361495 9.173709 28 C 8.657196 9.037998 9.059151 9.245288 9.129738 29 C 7.821906 8.191464 8.071223 8.128401 8.010763 30 C 6.520629 6.991289 6.967542 7.001185 6.781861 31 C 10.016604 10.325689 10.263520 10.451459 10.405251 32 H 5.662570 6.310547 6.998010 6.627913 5.797518 33 H 5.513422 6.102376 5.985143 4.898275 3.913953 34 H 1.081342 2.108029 3.394835 3.854217 3.427214 35 H 3.307728 2.181642 1.088670 2.160246 3.324096 36 H 3.477773 4.397461 4.404465 3.726552 2.718502 37 H 5.621057 6.457005 7.293890 7.672468 7.171130 38 H 7.188968 7.816362 8.373328 8.753870 8.425434 39 H 9.205881 9.663613 9.977320 10.338661 10.160362 40 H 8.326104 8.617626 8.320768 8.282768 8.231514 41 H 5.995405 6.455563 6.288944 6.172900 5.936968 42 H 4.304846 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794622 29 C 6.478625 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331152 7.342324 9.050964 9.478680 10.911472 33 H 5.010437 6.458296 8.786861 8.609063 9.785833 34 H 2.952024 3.072493 4.321415 4.695974 6.030487 35 H 4.931568 5.375931 6.850080 6.427588 7.134230 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932173 6.144265 5.894665 4.629259 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475072 6.207050 7.351564 43 H 3.058294 4.074051 6.035939 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925953 13.247449 13.643396 12.776007 11.401623 33 H 11.073980 12.194326 12.174848 11.023097 9.775345 34 H 6.935551 8.212485 8.681235 7.985636 6.665614 35 H 8.198827 9.057236 8.981808 8.026130 7.048429 36 H 6.270955 7.330050 7.305117 6.205923 4.916734 37 H 2.911608 4.247174 5.289058 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632115 9.740525 9.747870 8.641024 7.374930 43 H 8.488649 9.694635 9.918443 8.981503 7.667486 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461630 4.166459 0.000000 34 H 10.071468 5.609848 6.085953 0.000000 35 H 10.100511 8.019545 6.977661 4.187813 0.000000 36 H 8.619195 6.900442 4.881784 3.961065 5.186519 37 H 6.628317 9.737196 9.759497 5.031798 7.667884 38 H 4.579089 11.772753 11.295625 6.810898 8.526333 39 H 2.673641 14.052283 13.176613 8.979823 9.941874 40 H 2.673776 13.254806 11.196081 8.609059 8.220250 41 H 4.593491 10.782648 8.885073 6.287017 6.419769 42 H 11.050438 5.198708 2.576512 4.789809 6.249698 43 H 11.273959 4.796803 3.545861 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634300 2.242991 0.000000 39 H 8.333620 4.693493 2.450772 0.000000 40 H 6.514514 6.336643 4.950947 4.298019 0.000000 41 H 4.098017 4.790011 4.289971 4.949520 2.475315 42 H 2.495096 7.476494 8.882464 10.717466 8.887520 43 H 3.194803 6.906394 8.552388 10.579239 9.395691 41 42 43 41 H 0.000000 42 H 6.536409 0.000000 43 H 7.011047 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404908185 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000041 -0.000040 0.000025 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2572 1356. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001108 0.000000119 -0.000000482 2 9 0.000000694 0.000001900 -0.000000449 3 9 0.000001364 -0.000000047 0.000000739 4 8 -0.000000489 0.000000043 -0.000000151 5 1 -0.000000323 0.000000220 -0.000000178 6 7 0.000000902 -0.000000008 0.000000347 7 7 0.000000162 -0.000000181 0.000000050 8 7 0.000000284 -0.000000371 0.000000134 9 7 -0.000000336 -0.000000255 -0.000000128 10 7 -0.000000583 -0.000000768 -0.000000383 11 6 0.000000322 0.000000113 0.000000399 12 6 0.000000955 -0.000000531 0.000000662 13 6 0.000000211 -0.000000801 0.000000413 14 6 0.000000078 -0.000000231 -0.000000000 15 6 0.000000547 0.000000226 0.000000035 16 6 0.000000263 0.000000972 -0.000000184 17 6 0.000000759 0.000001578 -0.000000280 18 6 0.000001370 0.000001042 0.000000315 19 6 0.000001299 0.000000812 0.000000345 20 6 0.000001103 0.000000328 0.000000305 21 6 0.000000076 -0.000000329 0.000000305 22 6 -0.000000136 -0.000000109 -0.000000079 23 6 -0.000001100 0.000000052 -0.000000577 24 6 -0.000000711 -0.000000170 -0.000000230 25 6 -0.000000704 -0.000000227 -0.000000245 26 6 -0.000001174 -0.000000140 -0.000000545 27 6 -0.000001132 -0.000000203 -0.000000467 28 6 -0.000000713 -0.000000499 -0.000000150 29 6 -0.000000215 -0.000000505 0.000000099 30 6 -0.000000261 -0.000000463 0.000000038 31 6 -0.000000743 -0.000000284 0.000000198 32 1 0.000000235 0.000000374 -0.000000045 33 1 0.000001235 -0.000000600 0.000000833 34 1 -0.000000105 0.000000877 -0.000000411 35 1 0.000001579 0.000001587 0.000000045 36 1 0.000000356 -0.000000524 0.000000378 37 1 -0.000001598 0.000000141 -0.000000817 38 1 -0.000001559 -0.000000021 -0.000000748 39 1 -0.000001513 -0.000000179 -0.000000673 40 1 0.000000122 -0.000000644 0.000000319 41 1 0.000000085 -0.000000471 0.000000246 42 1 0.000000602 -0.000000827 0.000000627 43 1 -0.000000099 -0.000000996 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000051 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 4.09D-11 DEPred=-3.27D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.75914576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45026 0.54974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 -0.00000 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.700564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734428 5.275624 7.319851 2 9 0 -1.123711 7.877775 3.771939 3 9 0 3.834762 9.718644 3.963118 4 8 0 3.139279 5.677173 4.877659 5 1 0 3.376049 5.429665 3.957822 6 7 0 5.317178 7.407692 0.969222 7 7 0 4.494005 6.002642 2.518430 8 7 0 4.996590 7.113328 3.109808 9 7 0 2.017301 7.547416 8.471934 10 7 0 -0.449361 9.374768 15.437108 11 6 0 4.706593 6.229370 1.236533 12 6 0 5.477590 7.936970 2.169243 13 6 0 4.934304 7.259649 4.554742 14 6 0 3.530823 6.986905 5.059493 15 6 0 2.381039 8.044354 4.920952 16 6 0 1.044949 7.519993 4.567163 17 6 0 0.091350 8.347380 4.105513 18 6 0 0.283923 9.777843 4.192982 19 6 0 1.559353 10.217590 4.182317 20 6 0 2.589794 9.395659 4.384937 21 6 0 3.040283 7.614709 6.291616 22 6 0 2.291238 6.927545 7.363597 23 6 0 1.091182 5.481712 8.896183 24 6 0 1.333749 6.743509 9.357612 25 6 0 0.942743 7.293563 10.668698 26 6 0 0.246018 6.522717 11.606150 27 6 0 -0.114145 7.052537 12.832163 28 6 0 0.220530 8.374469 13.142554 29 6 0 0.916245 9.154823 12.215220 30 6 0 1.271277 8.614230 10.991322 31 6 0 -0.150212 8.927968 14.412042 32 1 0 4.411147 5.520664 0.476188 33 1 0 5.924897 8.892572 2.399252 34 1 0 0.837908 6.466518 4.696105 35 1 0 -0.579232 10.398156 4.428306 36 1 0 3.647486 8.419849 6.691303 37 1 0 0.581965 4.666750 9.388047 38 1 0 -0.021252 5.496603 11.382660 39 1 0 -0.653675 6.447278 13.551193 40 1 0 1.175459 10.179291 12.456059 41 1 0 1.810124 9.212321 10.267601 42 1 0 5.279394 8.256010 4.811000 43 1 0 5.595633 6.521766 5.015361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246696 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744581 5.125976 4.313442 0.981540 0.000000 6 N 7.596861 7.039975 4.062200 4.797272 4.075818 7 N 5.585469 6.053605 4.041088 2.739922 1.910491 8 N 5.634121 6.203296 2.977525 2.938953 2.485960 9 N 2.562880 5.662600 5.324173 4.204219 5.168005 10 N 9.352100 11.780149 12.252527 11.749575 12.726807 11 C 6.837408 6.567950 4.513246 4.002398 3.132936 12 C 6.900927 6.793329 3.015167 4.232009 3.728547 13 C 4.671337 6.139577 2.757837 2.414668 2.476552 14 C 3.356298 4.910817 2.959191 1.379047 1.913800 15 C 3.720039 3.692052 2.415368 2.486031 2.958760 16 C 3.617992 2.337408 3.603053 2.806887 3.189796 17 C 4.739975 1.344683 3.989208 4.125056 4.395921 18 C 5.670207 2.401868 3.558764 5.043544 5.340711 19 C 5.856433 3.583570 2.339761 4.857474 5.125915 20 C 5.130308 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237227 2.400650 3.214615 22 C 1.743788 5.046268 4.662184 2.909037 3.875534 23 C 1.714952 6.074927 7.057900 4.514581 5.441575 24 C 2.543167 6.206884 6.648839 4.946412 5.920719 25 C 3.989188 7.223352 7.694777 6.401064 7.377733 26 C 4.705632 8.067664 9.028232 7.372821 8.335993 27 C 6.079492 9.153572 10.067867 8.703478 9.673112 28 C 6.767466 9.479563 9.956482 9.170768 10.148324 29 C 6.299385 8.779594 8.771136 8.418773 9.386803 30 C 4.984025 7.641847 7.562198 7.035098 8.002602 31 C 8.196991 10.736033 11.210941 10.596833 11.574254 32 H 7.352590 6.859489 5.487617 4.584222 3.633384 33 H 7.406392 7.252376 2.738017 4.923511 4.573564 34 H 3.017618 2.587214 4.482714 2.439741 2.839417 35 H 6.320948 2.660751 4.490154 6.026352 6.368006 36 H 3.733767 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095194 5.282462 6.154372 38 H 4.431440 8.050370 9.367180 7.234404 8.165437 39 H 6.775355 9.894497 11.080573 9.497882 10.454999 40 H 7.123134 9.273462 8.911461 9.030936 9.981061 41 H 4.918592 7.251346 6.640936 6.581444 7.521564 42 H 5.267240 6.497881 2.223772 3.351856 3.512671 43 H 4.666096 6.966666 3.798409 2.601149 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237287 13.665095 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602474 13 C 3.608941 2.433207 1.453658 4.892455 12.324102 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964113 3.795435 3.314839 3.603988 10.971359 16 C 5.586567 4.289015 4.231398 4.024109 11.127841 17 C 6.166734 5.234500 5.155162 4.838891 11.390915 18 C 6.429923 5.897547 5.521063 5.127264 11.275218 19 C 5.686894 5.398749 4.754085 5.073496 11.463665 20 C 4.801848 4.315371 3.553541 4.521868 11.462434 21 C 5.792667 4.353045 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309883 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983585 8.579217 2.458635 5.385824 26 C 11.817110 10.045025 9.752158 3.743095 4.826384 27 C 13.052002 11.345061 10.983965 4.878480 3.505833 28 C 13.232554 11.694450 11.182898 5.072188 2.591202 29 C 12.202178 10.805756 10.184569 4.219985 3.506254 30 C 10.875088 9.433783 8.845842 2.835835 4.827425 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195919 33 H 2.149227 3.226973 2.128933 7.345490 14.520653 34 H 5.902485 4.280712 4.497703 4.100755 11.201970 35 H 7.461622 6.978961 6.604417 5.587453 11.057030 36 H 6.046036 4.896157 4.044031 2.566961 9.704902 37 H 10.040499 8.017499 8.055491 3.346295 7.734353 38 H 11.857098 9.960833 9.809822 4.102908 5.626899 39 H 13.959924 12.182700 11.890822 5.843226 3.488354 40 H 12.521303 11.278902 10.552421 4.848579 3.489119 41 H 10.100296 8.806527 8.111310 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123713 43 H 4.151342 2.778082 2.083249 5.079795 12.381211 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719885 4.143919 2.696115 1.568245 0.000000 16 C 5.115315 5.056896 3.898078 2.589621 1.478262 17 C 5.832450 5.738394 4.983891 3.819809 2.449376 18 C 6.394706 5.870138 5.300775 4.368356 2.816526 19 C 5.872705 4.960472 4.503156 3.885030 2.437971 20 C 4.941525 3.921280 3.176177 2.672574 1.468644 21 C 5.499965 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808651 8.382626 6.024779 4.833239 4.740566 25 C 10.211014 9.655027 7.301655 6.185092 5.972350 26 C 11.292110 10.882310 8.499733 7.339218 7.180917 27 C 12.584743 12.072596 9.697703 8.585132 8.354454 28 C 12.902695 12.175453 9.859666 8.844164 8.507145 29 C 11.977336 11.100031 8.855474 7.920878 7.522308 30 C 10.613428 9.796981 7.528760 6.552887 6.197235 31 C 14.299126 13.510750 11.216147 10.236596 9.862495 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195344 5.483969 4.174865 2.766702 2.218418 35 H 7.450244 6.917073 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003622 8.618952 7.404098 7.349538 39 H 13.432454 13.013854 10.621751 9.482098 9.286615 40 H 12.407601 11.373431 9.224102 8.393346 7.923965 41 H 9.942219 8.981105 6.797808 5.919263 5.502431 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662961 2.647668 22 C 3.118377 4.179779 4.712357 4.634717 3.879838 23 C 4.785096 5.671176 6.420943 6.698378 6.157610 24 C 4.861556 5.630320 6.081342 6.237292 5.773997 25 C 6.106590 6.701552 6.967107 7.141658 6.827681 26 C 7.154033 7.720938 8.096440 8.395846 8.117450 27 C 8.358961 8.824583 9.067590 9.361516 9.173720 28 C 8.657200 9.038005 9.059156 9.245290 9.129737 29 C 7.821893 8.191445 8.071201 8.128382 8.010749 30 C 6.520613 6.991267 6.967516 7.001164 6.781846 31 C 10.016608 10.325695 10.263525 10.451460 10.405249 32 H 5.662569 6.310544 6.998008 6.627913 5.797519 33 H 5.513411 6.102363 5.985129 4.898262 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726551 2.718500 37 H 5.621056 6.457004 7.293888 7.672466 7.171127 38 H 7.189011 7.816423 8.373387 8.753912 8.425457 39 H 9.205913 9.663661 9.977368 10.338694 10.160379 40 H 8.326078 8.617588 8.320724 8.282733 8.231491 41 H 5.995370 6.455513 6.288887 6.172855 5.936938 42 H 4.304846 5.236589 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010432 6.458292 8.786859 8.609058 9.785828 34 H 2.952025 3.072496 4.321417 4.695980 6.030494 35 H 4.931570 5.375935 6.850082 6.427596 7.134241 36 H 1.084756 2.125643 4.475358 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144265 5.894665 4.629259 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351562 43 H 3.058295 4.074052 6.035941 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643398 12.776006 11.401621 33 H 11.073972 12.194318 12.174842 11.023094 9.775343 34 H 6.935576 8.212506 8.681240 7.985625 6.665601 35 H 8.198872 9.057277 8.981817 8.026105 7.048401 36 H 6.270950 7.330045 7.305116 6.205926 4.916738 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632105 9.740516 9.747868 8.641031 7.374937 43 H 8.488633 9.694621 9.918443 8.981517 7.667501 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071472 5.609846 6.085945 0.000000 35 H 10.100520 8.019542 6.977646 4.187813 0.000000 36 H 8.619194 6.900443 4.881780 3.961066 5.186521 37 H 6.628317 9.737198 9.759495 5.031798 7.667882 38 H 4.579089 11.772759 11.295615 6.810940 8.526405 39 H 2.673642 14.052288 13.176603 8.979854 9.941934 40 H 2.673776 13.254803 11.196079 8.609037 8.220199 41 H 4.593491 10.782645 8.885073 6.286987 6.419704 42 H 11.050437 5.198708 2.576512 4.789810 6.249700 43 H 11.273960 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514520 6.336643 4.950947 4.298020 0.000000 41 H 4.098026 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476495 8.882448 10.717453 8.887532 43 H 3.194806 6.906398 8.552360 10.579218 9.395714 41 42 43 41 H 0.000000 42 H 6.536426 0.000000 43 H 7.011077 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405093112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000041 0.000031 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3421. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3421. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001016 0.000000056 -0.000000484 2 9 0.000000633 0.000001910 -0.000000466 3 9 0.000001421 -0.000000077 0.000000643 4 8 -0.000000436 0.000000012 -0.000000245 5 1 -0.000000376 0.000000056 -0.000000212 6 7 0.000000897 -0.000000070 0.000000408 7 7 0.000000101 -0.000000078 0.000000040 8 7 0.000000383 -0.000000344 0.000000326 9 7 -0.000000283 -0.000000261 -0.000000025 10 7 -0.000000663 -0.000000618 -0.000000108 11 6 0.000000328 0.000000003 0.000000219 12 6 0.000000940 -0.000000453 0.000000662 13 6 0.000000243 -0.000000649 0.000000395 14 6 -0.000000032 -0.000000243 0.000000101 15 6 0.000000573 0.000000263 0.000000142 16 6 0.000000306 0.000000917 -0.000000183 17 6 0.000000780 0.000001384 -0.000000204 18 6 0.000001355 0.000001279 0.000000135 19 6 0.000001263 0.000000830 0.000000349 20 6 0.000001125 0.000000283 0.000000480 21 6 0.000000134 -0.000000229 0.000000144 22 6 -0.000000297 -0.000000095 -0.000000109 23 6 -0.000001097 0.000000066 -0.000000574 24 6 -0.000000767 -0.000000139 -0.000000299 25 6 -0.000000720 -0.000000239 -0.000000262 26 6 -0.000001156 -0.000000143 -0.000000530 27 6 -0.000001152 -0.000000167 -0.000000442 28 6 -0.000000716 -0.000000434 -0.000000137 29 6 -0.000000244 -0.000000525 0.000000147 30 6 -0.000000261 -0.000000453 0.000000048 31 6 -0.000000636 -0.000000512 -0.000000146 32 1 0.000000215 0.000000353 -0.000000048 33 1 0.000001234 -0.000000625 0.000000856 34 1 -0.000000088 0.000000954 -0.000000433 35 1 0.000001565 0.000001549 0.000000102 36 1 0.000000366 -0.000000549 0.000000407 37 1 -0.000001575 0.000000152 -0.000000818 38 1 -0.000001578 0.000000012 -0.000000762 39 1 -0.000001539 -0.000000153 -0.000000689 40 1 0.000000154 -0.000000682 0.000000334 41 1 0.000000122 -0.000000501 0.000000256 42 1 0.000000602 -0.000000837 0.000000625 43 1 -0.000000106 -0.000001005 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000023 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -4.82D-11 DEPred=-1.70D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.02135889D-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: 0.61568 0.38432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.259272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734442 5.275619 7.319856 2 9 0 -1.123713 7.877768 3.771951 3 9 0 3.834758 9.718645 3.963117 4 8 0 3.139283 5.677172 4.877658 5 1 0 3.376053 5.429665 3.957821 6 7 0 5.317173 7.407694 0.969218 7 7 0 4.494006 6.002643 2.518428 8 7 0 4.996589 7.113330 3.109805 9 7 0 2.017304 7.547415 8.471934 10 7 0 -0.449370 9.374772 15.437103 11 6 0 4.706592 6.229371 1.236531 12 6 0 5.477586 7.936974 2.169239 13 6 0 4.934305 7.259651 4.554738 14 6 0 3.530825 6.986905 5.059492 15 6 0 2.381040 8.044353 4.920954 16 6 0 1.044949 7.519990 4.567169 17 6 0 0.091348 8.347375 4.105521 18 6 0 0.283919 9.777838 4.192990 19 6 0 1.559348 10.217588 4.182321 20 6 0 2.589791 9.395658 4.384939 21 6 0 3.040287 7.614708 6.291617 22 6 0 2.291245 6.927543 7.363599 23 6 0 1.091194 5.481708 8.896187 24 6 0 1.333754 6.743508 9.357613 25 6 0 0.942744 7.293563 10.668697 26 6 0 0.246001 6.522724 11.606141 27 6 0 -0.114165 7.052545 12.832152 28 6 0 0.220526 8.374471 13.142551 29 6 0 0.916259 9.154819 12.215224 30 6 0 1.271293 8.614225 10.991327 31 6 0 -0.150218 8.927971 14.412037 32 1 0 4.411146 5.520664 0.476186 33 1 0 5.924890 8.892577 2.399247 34 1 0 0.837910 6.466515 4.696111 35 1 0 -0.579237 10.398150 4.428317 36 1 0 3.647490 8.419849 6.691303 37 1 0 0.581981 4.666745 9.388053 38 1 0 -0.021284 5.496615 11.382644 39 1 0 -0.653710 6.447291 13.551177 40 1 0 1.175485 10.179283 12.456069 41 1 0 1.810153 9.212311 10.267613 42 1 0 5.279393 8.256013 4.810996 43 1 0 5.595637 6.521770 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596862 7.039978 4.062201 4.797272 4.075818 7 N 5.585469 6.053609 4.041090 2.739922 1.910491 8 N 5.634121 6.203297 2.977525 2.938953 2.485960 9 N 2.562880 5.662593 5.324172 4.204219 5.168005 10 N 9.352100 11.780133 12.252524 11.749576 12.726807 11 C 6.837409 6.567954 4.513247 4.002398 3.132935 12 C 6.900927 6.793330 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958762 16 C 3.617995 2.337407 3.603053 2.806887 3.189798 17 C 4.739978 1.344683 3.989208 4.125056 4.395923 18 C 5.670210 2.401868 3.558765 5.043544 5.340713 19 C 5.856435 3.583570 2.339762 4.857475 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074925 7.057900 4.514582 5.441576 24 C 2.543167 6.206876 6.648838 4.946412 5.920719 25 C 3.989188 7.223340 7.694775 6.401064 7.377734 26 C 4.705632 8.067639 9.028228 7.372823 8.335994 27 C 6.079492 9.153548 10.067863 8.703479 9.673113 28 C 6.767466 9.479548 9.956479 9.170769 10.148325 29 C 6.299385 8.779591 8.771135 8.418773 9.386803 30 C 4.984025 7.641847 7.562198 7.035099 8.002603 31 C 8.196991 10.736017 11.210938 10.596834 11.574255 32 H 7.352592 6.859495 5.487618 4.584222 3.633384 33 H 7.406391 7.252376 2.738016 4.923511 4.573563 34 H 3.017621 2.587214 4.482714 2.439741 2.839419 35 H 6.320951 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154372 38 H 4.431440 8.050335 9.367176 7.234405 8.165438 39 H 6.775355 9.894464 11.080568 9.497883 10.455000 40 H 7.123134 9.273467 8.911462 9.030936 9.981062 41 H 4.918592 7.251359 6.640939 6.581443 7.521564 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324104 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964114 3.795436 3.314839 3.603985 10.971354 16 C 5.586569 4.289018 4.231399 4.024104 11.127833 17 C 6.166737 5.234504 5.155163 4.838885 11.390903 18 C 6.429926 5.897550 5.521065 5.127257 11.275204 19 C 5.686896 5.398752 4.754086 5.073492 11.463655 20 C 4.801850 4.315374 3.553542 4.521866 11.462428 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045027 9.752160 3.743095 4.826384 27 C 13.052003 11.345063 10.983967 4.878479 3.505833 28 C 13.232554 11.694451 11.182899 5.072188 2.591202 29 C 12.202178 10.805756 10.184569 4.219985 3.506254 30 C 10.875088 9.433783 8.845841 2.835835 4.827425 31 C 14.591538 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902486 4.280714 4.497704 4.100750 11.201962 35 H 7.461624 6.978965 6.604419 5.587445 11.057013 36 H 6.046036 4.896158 4.044031 2.566962 9.704903 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960835 9.809826 4.102908 5.626899 39 H 13.959924 12.182702 11.890825 5.843226 3.488354 40 H 12.521303 11.278902 10.552420 4.848579 3.489119 41 H 10.100296 8.806526 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123716 43 H 4.151342 2.778082 2.083249 5.079797 12.381216 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568245 0.000000 16 C 5.115318 5.056897 3.898079 2.589621 1.478262 17 C 5.832454 5.738395 4.983891 3.819809 2.449376 18 C 6.394710 5.870139 5.300775 4.368356 2.816526 19 C 5.872708 4.960473 4.503156 3.885030 2.437971 20 C 4.941527 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655027 7.301657 6.185093 5.972347 26 C 11.292110 10.882312 8.499737 7.339219 7.180910 27 C 12.584743 12.072598 9.697707 8.585133 8.354447 28 C 12.902696 12.175453 9.859668 8.844165 8.507141 29 C 11.977336 11.100031 8.855473 7.920878 7.522307 30 C 10.613429 9.796980 7.528759 6.552886 6.197236 31 C 14.299127 13.510750 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195347 5.483969 4.174865 2.766702 2.218418 35 H 7.450248 6.917074 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003625 8.618959 7.404099 7.349529 39 H 13.432454 13.013856 10.621758 9.482099 9.286606 40 H 12.407601 11.373430 9.224099 8.393345 7.923967 41 H 9.942220 8.981103 6.797804 5.919262 5.502436 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634716 3.879837 23 C 4.785094 5.671174 6.420941 6.698377 6.157610 24 C 4.861551 5.630314 6.081335 6.237288 5.773995 25 C 6.106583 6.701543 6.967097 7.141652 6.827678 26 C 7.154019 7.720918 8.096419 8.395832 8.117442 27 C 8.358947 8.824563 9.067569 9.361502 9.173711 28 C 8.657192 9.037994 9.059144 9.245282 9.129732 29 C 7.821891 8.191443 8.071199 8.128381 8.010748 30 C 6.520613 6.991267 6.967517 7.001165 6.781847 31 C 10.016600 10.325683 10.263512 10.451451 10.405243 32 H 5.662573 6.310549 6.998012 6.627917 5.797522 33 H 5.513411 6.102363 5.985129 4.898262 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672467 7.171128 38 H 7.188992 7.816396 8.373359 8.753892 8.425445 39 H 9.205896 9.663635 9.977341 10.338675 10.160368 40 H 8.326081 8.617592 8.320728 8.282736 8.231493 41 H 5.995377 6.455524 6.288899 6.172865 5.936944 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609058 9.785828 34 H 2.952024 3.072494 4.321416 4.695975 6.030488 35 H 4.931570 5.375933 6.850080 6.427589 7.134229 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351564 43 H 3.058295 4.074052 6.035941 6.088350 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643398 12.776006 11.401622 33 H 11.073973 12.194319 12.174842 11.023093 9.775341 34 H 6.935563 8.212494 8.681233 7.985624 6.665601 35 H 8.198847 9.057252 8.981802 8.026102 7.048401 36 H 6.270952 7.330048 7.305117 6.205926 4.916737 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632110 9.740521 9.747870 8.641030 7.374936 43 H 8.488642 9.694630 9.918447 8.981516 7.667499 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071464 5.609850 6.085945 0.000000 35 H 10.100503 8.019547 6.977646 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186520 37 H 6.628317 9.737199 9.759495 5.031798 7.667882 38 H 4.579089 11.772758 11.295617 6.810921 8.526372 39 H 2.673641 14.052287 13.176606 8.979838 9.941901 40 H 2.673776 13.254804 11.196077 8.609039 8.220204 41 H 4.593491 10.782646 8.885070 6.286993 6.419718 42 H 11.050439 5.198708 2.576512 4.789809 6.249699 43 H 11.273964 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634296 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514518 6.336643 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882456 10.717460 8.887529 43 H 3.194804 6.906398 8.552373 10.579230 9.395709 41 42 43 41 H 0.000000 42 H 6.536421 0.000000 43 H 7.011069 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405851160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000018 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3318 2636. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 0.000000145 -0.000000536 2 9 0.000000588 0.000001909 -0.000000485 3 9 0.000001191 -0.000000128 0.000000711 4 8 -0.000000442 0.000000013 -0.000000197 5 1 -0.000000381 0.000000092 -0.000000227 6 7 0.000000888 -0.000000139 0.000000506 7 7 0.000000045 -0.000000094 0.000000071 8 7 0.000000420 -0.000000402 0.000000398 9 7 -0.000000207 -0.000000229 -0.000000083 10 7 -0.000000657 -0.000000576 -0.000000040 11 6 0.000000387 0.000000105 0.000000118 12 6 0.000000903 -0.000000407 0.000000567 13 6 0.000000252 -0.000000639 0.000000403 14 6 0.000000060 -0.000000199 0.000000079 15 6 0.000000462 0.000000397 0.000000108 16 6 0.000000390 0.000000880 -0.000000179 17 6 0.000000769 0.000001311 -0.000000161 18 6 0.000001238 0.000001240 0.000000067 19 6 0.000001661 0.000000768 0.000000420 20 6 0.000001213 0.000000298 0.000000398 21 6 0.000000081 -0.000000254 0.000000195 22 6 -0.000000360 -0.000000161 -0.000000124 23 6 -0.000001184 0.000000010 -0.000000609 24 6 -0.000000735 -0.000000146 -0.000000263 25 6 -0.000000718 -0.000000215 -0.000000245 26 6 -0.000001190 -0.000000158 -0.000000457 27 6 -0.000001126 -0.000000139 -0.000000440 28 6 -0.000000706 -0.000000392 -0.000000091 29 6 -0.000000299 -0.000000578 0.000000155 30 6 -0.000000255 -0.000000377 0.000000061 31 6 -0.000000637 -0.000000607 -0.000000287 32 1 0.000000210 0.000000336 -0.000000036 33 1 0.000001241 -0.000000635 0.000000853 34 1 -0.000000093 0.000000971 -0.000000431 35 1 0.000001486 0.000001599 0.000000113 36 1 0.000000369 -0.000000552 0.000000393 37 1 -0.000001570 0.000000151 -0.000000808 38 1 -0.000001530 -0.000000003 -0.000000754 39 1 -0.000001492 -0.000000162 -0.000000678 40 1 0.000000126 -0.000000675 0.000000317 41 1 0.000000090 -0.000000501 0.000000237 42 1 0.000000597 -0.000000850 0.000000626 43 1 -0.000000112 -0.000001006 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001909 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000034 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 1.41D-11 DEPred=-4.26D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.61183412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31385 0.68615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 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0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55366 0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 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0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.415469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734434 5.275621 7.319853 2 9 0 -1.123711 7.877774 3.771945 3 9 0 3.834762 9.718644 3.963118 4 8 0 3.139279 5.677172 4.877658 5 1 0 3.376050 5.429665 3.957821 6 7 0 5.317176 7.407693 0.969220 7 7 0 4.494004 6.002642 2.518428 8 7 0 4.996589 7.113328 3.109807 9 7 0 2.017302 7.547415 8.471934 10 7 0 -0.449366 9.374770 15.437105 11 6 0 4.706592 6.229370 1.236531 12 6 0 5.477589 7.936971 2.169241 13 6 0 4.934304 7.259649 4.554740 14 6 0 3.530823 6.986905 5.059493 15 6 0 2.381040 8.044354 4.920953 16 6 0 1.044949 7.519993 4.567167 17 6 0 0.091350 8.347379 4.105517 18 6 0 0.283922 9.777842 4.192986 19 6 0 1.559352 10.217590 4.182319 20 6 0 2.589794 9.395659 4.384939 21 6 0 3.040285 7.614708 6.291617 22 6 0 2.291241 6.927544 7.363598 23 6 0 1.091187 5.481710 8.896185 24 6 0 1.333751 6.743508 9.357612 25 6 0 0.942743 7.293563 10.668697 26 6 0 0.246013 6.522719 11.606147 27 6 0 -0.114151 7.052540 12.832159 28 6 0 0.220527 8.374470 13.142552 29 6 0 0.916247 9.154823 12.215220 30 6 0 1.271281 8.614229 10.991323 31 6 0 -0.150215 8.927970 14.412039 32 1 0 4.411146 5.520664 0.476186 33 1 0 5.924895 8.892573 2.399250 34 1 0 0.837909 6.466518 4.696108 35 1 0 -0.579233 10.398155 4.428311 36 1 0 3.647488 8.419848 6.691303 37 1 0 0.581972 4.666747 9.388049 38 1 0 -0.021261 5.496606 11.382656 39 1 0 -0.653685 6.447282 13.551188 40 1 0 1.175464 10.179290 12.456061 41 1 0 1.810131 9.212318 10.267604 42 1 0 5.279394 8.256010 4.810998 43 1 0 5.595634 6.521766 5.015358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596862 7.039977 4.062201 4.797272 4.075819 7 N 5.585469 6.053606 4.041089 2.739922 1.910491 8 N 5.634121 6.203296 2.977525 2.938953 2.485960 9 N 2.562880 5.662597 5.324172 4.204219 5.168005 10 N 9.352100 11.780140 12.252525 11.749575 12.726807 11 C 6.837409 6.567952 4.513246 4.002398 3.132936 12 C 6.900927 6.793330 3.015167 4.232009 3.728547 13 C 4.671336 6.139576 2.757837 2.414668 2.476552 14 C 3.356298 4.910816 2.959191 1.379047 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958761 16 C 3.617994 2.337407 3.603053 2.806887 3.189797 17 C 4.739977 1.344683 3.989208 4.125055 4.395921 18 C 5.670210 2.401868 3.558765 5.043544 5.340712 19 C 5.856435 3.583570 2.339762 4.857474 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046267 4.662184 2.909037 3.875535 23 C 1.714952 6.074927 7.057900 4.514581 5.441576 24 C 2.543167 6.206880 6.648838 4.946412 5.920719 25 C 3.989188 7.223346 7.694776 6.401064 7.377734 26 C 4.705632 8.067654 9.028230 7.372822 8.335994 27 C 6.079492 9.153563 10.067865 8.703478 9.673113 28 C 6.767466 9.479555 9.956480 9.170769 10.148324 29 C 6.299385 8.779589 8.771135 8.418773 9.386803 30 C 4.984025 7.641843 7.562197 7.035099 8.002603 31 C 8.196991 10.736024 11.210939 10.596834 11.574254 32 H 7.352592 6.859492 5.487617 4.584222 3.633384 33 H 7.406392 7.252376 2.738017 4.923511 4.573563 34 H 3.017620 2.587213 4.482714 2.439741 2.839418 35 H 6.320951 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095195 5.282462 6.154372 38 H 4.431440 8.050358 9.367179 7.234405 8.165438 39 H 6.775355 9.894485 11.080571 9.497883 10.454999 40 H 7.123134 9.273459 8.911460 9.030937 9.981062 41 H 4.918592 7.251346 6.640936 6.581444 7.521564 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666095 6.966666 3.798409 2.601149 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892455 12.324103 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964114 3.795436 3.314839 3.603986 10.971356 16 C 5.586569 4.289017 4.231399 4.024106 11.127836 17 C 6.166736 5.234502 5.155162 4.838888 11.390908 18 C 6.429924 5.897548 5.521064 5.127261 11.275211 19 C 5.686895 5.398750 4.754085 5.073494 11.463660 20 C 4.801849 4.315372 3.553542 4.521867 11.462430 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752159 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878480 3.505833 28 C 13.232554 11.694451 11.182899 5.072188 2.591202 29 C 12.202178 10.805756 10.184569 4.219985 3.506254 30 C 10.875088 9.433784 8.845842 2.835835 4.827424 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520653 34 H 5.902486 4.280713 4.497704 4.100752 11.201965 35 H 7.461623 6.978963 6.604418 5.587450 11.057021 36 H 6.046036 4.896157 4.044031 2.566961 9.704903 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960834 9.809824 4.102908 5.626899 39 H 13.959925 12.182701 11.890823 5.843226 3.488354 40 H 12.521303 11.278902 10.552421 4.848579 3.489119 41 H 10.100296 8.806527 8.111309 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123715 43 H 4.151342 2.778082 2.083249 5.079796 12.381214 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696115 1.568245 0.000000 16 C 5.115317 5.056897 3.898078 2.589621 1.478262 17 C 5.832452 5.738394 4.983891 3.819809 2.449376 18 C 6.394708 5.870138 5.300775 4.368356 2.816526 19 C 5.872706 4.960472 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382626 6.024779 4.833239 4.740565 25 C 10.211014 9.655027 7.301656 6.185093 5.972348 26 C 11.292110 10.882311 8.499734 7.339219 7.180914 27 C 12.584743 12.072597 9.697704 8.585132 8.354451 28 C 12.902696 12.175453 9.859667 8.844164 8.507143 29 C 11.977336 11.100031 8.855474 7.920878 7.522306 30 C 10.613429 9.796981 7.528760 6.552887 6.197234 31 C 14.299127 13.510750 11.216149 10.236596 9.862492 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195346 5.483969 4.174865 2.766702 2.218417 35 H 7.450246 6.917074 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003623 8.618954 7.404099 7.349535 39 H 13.432454 13.013855 10.621754 9.482099 9.286612 40 H 12.407601 11.373431 9.224102 8.393346 7.923964 41 H 9.942220 8.981104 6.797808 5.919262 5.502431 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647669 22 C 3.118376 4.179779 4.712357 4.634717 3.879838 23 C 4.785095 5.671176 6.420943 6.698378 6.157610 24 C 4.861554 5.630317 6.081339 6.237291 5.773996 25 C 6.106586 6.701547 6.967103 7.141655 6.827680 26 C 7.154027 7.720930 8.096433 8.395841 8.117447 27 C 8.358955 8.824575 9.067582 9.361511 9.173716 28 C 8.657196 9.037999 9.059150 9.245286 9.129734 29 C 7.821889 8.191441 8.071197 8.128380 8.010747 30 C 6.520610 6.991264 6.967514 7.001163 6.781845 31 C 10.016603 10.325689 10.263518 10.451455 10.405246 32 H 5.662571 6.310546 6.998010 6.627915 5.797521 33 H 5.513412 6.102363 5.985129 4.898262 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404465 3.726552 2.718500 37 H 5.621056 6.457005 7.293888 7.672467 7.171128 38 H 7.189005 7.816415 8.373378 8.753906 8.425453 39 H 9.205906 9.663651 9.977359 10.338688 10.160375 40 H 8.326076 8.617586 8.320721 8.282731 8.231490 41 H 5.995369 6.455513 6.288888 6.172856 5.936938 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609058 9.785828 34 H 2.952024 3.072495 4.321417 4.695977 6.030490 35 H 4.931571 5.375935 6.850083 6.427594 7.134236 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351563 43 H 3.058295 4.074052 6.035940 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643398 12.776006 11.401622 33 H 11.073972 12.194318 12.174842 11.023094 9.775342 34 H 6.935571 8.212501 8.681236 7.985622 6.665598 35 H 8.198864 9.057268 8.981810 8.026100 7.048398 36 H 6.270951 7.330046 7.305117 6.205927 4.916738 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632107 9.740518 9.747869 8.641031 7.374937 43 H 8.488636 9.694625 9.918446 8.981518 7.667502 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071467 5.609849 6.085945 0.000000 35 H 10.100511 8.019544 6.977646 4.187812 0.000000 36 H 8.619194 6.900443 4.881779 3.961065 5.186521 37 H 6.628317 9.737199 9.759495 5.031798 7.667883 38 H 4.579088 11.772760 11.295616 6.810933 8.526395 39 H 2.673641 14.052288 13.176604 8.979848 9.941923 40 H 2.673776 13.254803 11.196079 8.609035 8.220196 41 H 4.593491 10.782645 8.885072 6.286986 6.419704 42 H 11.050438 5.198708 2.576512 4.789809 6.249699 43 H 11.273962 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634293 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514520 6.336643 4.950947 4.298020 0.000000 41 H 4.098026 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882450 10.717455 8.887532 43 H 3.194805 6.906398 8.552364 10.579222 9.395714 41 42 43 41 H 0.000000 42 H 6.536425 0.000000 43 H 7.011076 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405307998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000012 0.000008 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2832 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3309 319. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000076 -0.000000512 2 9 0.000000637 0.000001916 -0.000000464 3 9 0.000001313 -0.000000102 0.000000687 4 8 -0.000000437 0.000000013 -0.000000209 5 1 -0.000000380 0.000000076 -0.000000222 6 7 0.000000877 -0.000000101 0.000000463 7 7 0.000000095 -0.000000080 0.000000068 8 7 0.000000402 -0.000000397 0.000000357 9 7 -0.000000293 -0.000000242 -0.000000033 10 7 -0.000000647 -0.000000618 -0.000000131 11 6 0.000000364 0.000000061 0.000000167 12 6 0.000000905 -0.000000421 0.000000613 13 6 0.000000260 -0.000000656 0.000000378 14 6 0.000000050 -0.000000233 0.000000076 15 6 0.000000539 0.000000334 0.000000132 16 6 0.000000329 0.000000890 -0.000000203 17 6 0.000000727 0.000001383 -0.000000196 18 6 0.000001314 0.000001250 0.000000133 19 6 0.000001515 0.000000741 0.000000416 20 6 0.000001105 0.000000349 0.000000372 21 6 0.000000105 -0.000000245 0.000000158 22 6 -0.000000341 -0.000000131 -0.000000086 23 6 -0.000001150 0.000000050 -0.000000575 24 6 -0.000000731 -0.000000128 -0.000000299 25 6 -0.000000717 -0.000000235 -0.000000252 26 6 -0.000001203 -0.000000126 -0.000000545 27 6 -0.000001208 -0.000000257 -0.000000497 28 6 -0.000000686 -0.000000435 -0.000000177 29 6 -0.000000173 -0.000000512 0.000000077 30 6 -0.000000213 -0.000000454 0.000000053 31 6 -0.000000706 -0.000000467 0.000000010 32 1 0.000000210 0.000000341 -0.000000041 33 1 0.000001238 -0.000000627 0.000000853 34 1 -0.000000092 0.000000940 -0.000000425 35 1 0.000001517 0.000001573 0.000000103 36 1 0.000000372 -0.000000541 0.000000401 37 1 -0.000001560 0.000000154 -0.000000816 38 1 -0.000001582 0.000000024 -0.000000764 39 1 -0.000001557 -0.000000144 -0.000000679 40 1 0.000000169 -0.000000673 0.000000356 41 1 0.000000133 -0.000000516 0.000000272 42 1 0.000000601 -0.000000831 0.000000629 43 1 -0.000000120 -0.000000999 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000041 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.50D-11 DEPred=-7.42D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.43157542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40484 0.59516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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-0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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=-7.552200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734434 5.275622 7.319853 2 9 0 -1.123712 7.877767 3.771943 3 9 0 3.834758 9.718645 3.963117 4 8 0 3.139281 5.677173 4.877659 5 1 0 3.376053 5.429665 3.957822 6 7 0 5.317177 7.407693 0.969221 7 7 0 4.494007 6.002643 2.518430 8 7 0 4.996590 7.113330 3.109807 9 7 0 2.017302 7.547416 8.471934 10 7 0 -0.449362 9.374768 15.437107 11 6 0 4.706595 6.229370 1.236533 12 6 0 5.477588 7.936973 2.169242 13 6 0 4.934304 7.259652 4.554740 14 6 0 3.530823 6.986906 5.059493 15 6 0 2.381038 8.044354 4.920952 16 6 0 1.044949 7.519991 4.567165 17 6 0 0.091348 8.347375 4.105515 18 6 0 0.283918 9.777838 4.192983 19 6 0 1.559348 10.217588 4.182316 20 6 0 2.589791 9.395658 4.384937 21 6 0 3.040283 7.614710 6.291616 22 6 0 2.291240 6.927545 7.363598 23 6 0 1.091187 5.481711 8.896185 24 6 0 1.333751 6.743509 9.357612 25 6 0 0.942743 7.293563 10.668697 26 6 0 0.246005 6.522723 11.606144 27 6 0 -0.114159 7.052543 12.832156 28 6 0 0.220530 8.374470 13.142553 29 6 0 0.916258 9.154819 12.215225 30 6 0 1.271290 8.614226 10.991327 31 6 0 -0.150212 8.927969 14.412041 32 1 0 4.411150 5.520663 0.476188 33 1 0 5.924893 8.892576 2.399250 34 1 0 0.837909 6.466515 4.696108 35 1 0 -0.579237 10.398150 4.428308 36 1 0 3.647486 8.419850 6.691303 37 1 0 0.581973 4.666748 9.388050 38 1 0 -0.021278 5.496613 11.382648 39 1 0 -0.653700 6.447288 13.551182 40 1 0 1.175482 10.179284 12.456069 41 1 0 1.810147 9.212313 10.267611 42 1 0 5.279392 8.256013 4.810998 43 1 0 5.595635 6.521770 5.015360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596861 7.039977 4.062201 4.797272 4.075818 7 N 5.585469 6.053607 4.041089 2.739922 1.910491 8 N 5.634121 6.203297 2.977525 2.938953 2.485960 9 N 2.562880 5.662598 5.324172 4.204219 5.168005 10 N 9.352100 11.780145 12.252526 11.749575 12.726807 11 C 6.837409 6.567952 4.513247 4.002398 3.132935 12 C 6.900927 6.793330 3.015167 4.232009 3.728547 13 C 4.671337 6.139577 2.757837 2.414668 2.476552 14 C 3.356298 4.910817 2.959191 1.379047 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958761 16 C 3.617992 2.337407 3.603053 2.806887 3.189797 17 C 4.739975 1.344683 3.989208 4.125055 4.395922 18 C 5.670208 2.401868 3.558764 5.043544 5.340712 19 C 5.856434 3.583571 2.339762 4.857474 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046267 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057900 4.514581 5.441576 24 C 2.543167 6.206881 6.648839 4.946412 5.920719 25 C 3.989188 7.223348 7.694776 6.401064 7.377734 26 C 4.705632 8.067650 9.028230 7.372822 8.335994 27 C 6.079492 9.153560 10.067865 8.703479 9.673113 28 C 6.767466 9.479559 9.956481 9.170769 10.148324 29 C 6.299385 8.779599 8.771137 8.418773 9.386803 30 C 4.984025 7.641853 7.562199 7.035099 8.002603 31 C 8.196991 10.736029 11.210940 10.596834 11.574254 32 H 7.352591 6.859493 5.487618 4.584222 3.633384 33 H 7.406392 7.252376 2.738016 4.923511 4.573563 34 H 3.017618 2.587213 4.482714 2.439741 2.839418 35 H 6.320949 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154372 38 H 4.431440 8.050347 9.367177 7.234405 8.165438 39 H 6.775355 9.894478 11.080570 9.497883 10.454999 40 H 7.123134 9.273474 8.911464 9.030936 9.981062 41 H 4.918592 7.251362 6.640939 6.581443 7.521564 42 H 5.267240 6.497881 2.223772 3.351856 3.512670 43 H 4.666096 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237287 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602474 13 C 3.608941 2.433207 1.453658 4.892455 12.324102 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964114 3.795436 3.314839 3.603987 10.971357 16 C 5.586569 4.289017 4.231399 4.024107 11.127839 17 C 6.166736 5.234502 5.155162 4.838889 11.390913 18 C 6.429924 5.897548 5.521064 5.127262 11.275216 19 C 5.686895 5.398750 4.754085 5.073495 11.463663 20 C 4.801849 4.315373 3.553542 4.521868 11.462433 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752159 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878480 3.505833 28 C 13.232554 11.694451 11.182899 5.072188 2.591202 29 C 12.202178 10.805755 10.184568 4.219985 3.506254 30 C 10.875088 9.433783 8.845841 2.835835 4.827424 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345489 14.520653 34 H 5.902486 4.280713 4.497704 4.100753 11.201967 35 H 7.461623 6.978963 6.604418 5.587451 11.057027 36 H 6.046036 4.896157 4.044031 2.566961 9.704902 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960835 9.809825 4.102908 5.626899 39 H 13.959925 12.182701 11.890824 5.843226 3.488354 40 H 12.521303 11.278901 10.552419 4.848579 3.489119 41 H 10.100296 8.806526 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123713 43 H 4.151342 2.778082 2.083249 5.079795 12.381212 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568245 0.000000 16 C 5.115317 5.056897 3.898078 2.589621 1.478262 17 C 5.832453 5.738394 4.983891 3.819809 2.449376 18 C 6.394708 5.870138 5.300775 4.368356 2.816526 19 C 5.872706 4.960472 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024779 4.833239 4.740565 25 C 10.211014 9.655027 7.301656 6.185093 5.972349 26 C 11.292110 10.882311 8.499735 7.339219 7.180913 27 C 12.584743 12.072597 9.697705 8.585132 8.354451 28 C 12.902696 12.175453 9.859666 8.844164 8.507144 29 C 11.977337 11.100031 8.855472 7.920878 7.522309 30 C 10.613429 9.796980 7.528758 6.552886 6.197237 31 C 14.299127 13.510750 11.216147 10.236596 9.862493 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195346 5.483969 4.174865 2.766702 2.218417 35 H 7.450246 6.917074 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003624 8.618957 7.404099 7.349532 39 H 13.432454 13.013855 10.621755 9.482099 9.286610 40 H 12.407601 11.373430 9.224098 8.393345 7.923969 41 H 9.942220 8.981103 6.797804 5.919262 5.502437 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118376 4.179779 4.712357 4.634717 3.879838 23 C 4.785095 5.671175 6.420942 6.698378 6.157610 24 C 4.861554 5.630318 6.081340 6.237292 5.773997 25 C 6.106587 6.701549 6.967105 7.141657 6.827680 26 C 7.154025 7.720927 8.096429 8.395839 8.117446 27 C 8.358954 8.824573 9.067580 9.361510 9.173715 28 C 8.657198 9.038003 9.059154 9.245289 9.129736 29 C 7.821895 8.191450 8.071207 8.128387 8.010751 30 C 6.520616 6.991272 6.967523 7.001170 6.781849 31 C 10.016606 10.325693 10.263522 10.451458 10.405248 32 H 5.662572 6.310547 6.998010 6.627915 5.797521 33 H 5.513411 6.102363 5.985129 4.898262 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293888 7.672467 7.171128 38 H 7.188998 7.816405 8.373369 8.753899 8.425449 39 H 9.205903 9.663646 9.977353 10.338684 10.160373 40 H 8.326084 8.617598 8.320735 8.282742 8.231496 41 H 5.995379 6.455527 6.288903 6.172868 5.936946 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609058 9.785828 34 H 2.952024 3.072495 4.321416 4.695978 6.030491 35 H 4.931571 5.375935 6.850082 6.427594 7.134238 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351563 43 H 3.058295 4.074052 6.035941 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643398 12.776007 11.401623 33 H 11.073973 12.194318 12.174842 11.023093 9.775341 34 H 6.935568 8.212499 8.681238 7.985628 6.665604 35 H 8.198859 9.057265 8.981814 8.026112 7.048409 36 H 6.270951 7.330047 7.305116 6.205925 4.916737 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632108 9.740519 9.747868 8.641028 7.374935 43 H 8.488638 9.694626 9.918444 8.981513 7.667497 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071470 5.609849 6.085945 0.000000 35 H 10.100516 8.019544 6.977646 4.187812 0.000000 36 H 8.619194 6.900443 4.881779 3.961065 5.186521 37 H 6.628317 9.737199 9.759495 5.031797 7.667883 38 H 4.579088 11.772759 11.295616 6.810927 8.526384 39 H 2.673641 14.052288 13.176605 8.979844 9.941916 40 H 2.673776 13.254804 11.196077 8.609042 8.220213 41 H 4.593491 10.782646 8.885071 6.286995 6.419722 42 H 11.050437 5.198708 2.576512 4.789809 6.249699 43 H 11.273960 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514518 6.336643 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882453 10.717457 8.887528 43 H 3.194805 6.906398 8.552369 10.579224 9.395707 41 42 43 41 H 0.000000 42 H 6.536421 0.000000 43 H 7.011069 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405012043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1929 30. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3400 2654. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000996 0.000000056 -0.000000516 2 9 0.000000638 0.000001919 -0.000000465 3 9 0.000001369 -0.000000095 0.000000667 4 8 -0.000000442 -0.000000002 -0.000000215 5 1 -0.000000383 0.000000078 -0.000000222 6 7 0.000000884 -0.000000106 0.000000455 7 7 0.000000068 -0.000000078 0.000000062 8 7 0.000000412 -0.000000393 0.000000351 9 7 -0.000000302 -0.000000263 0.000000007 10 7 -0.000000636 -0.000000650 -0.000000206 11 6 0.000000351 0.000000063 0.000000167 12 6 0.000000925 -0.000000423 0.000000619 13 6 0.000000258 -0.000000652 0.000000383 14 6 0.000000054 -0.000000217 0.000000085 15 6 0.000000534 0.000000278 0.000000132 16 6 0.000000325 0.000000890 -0.000000196 17 6 0.000000742 0.000001401 -0.000000207 18 6 0.000001337 0.000001268 0.000000148 19 6 0.000001409 0.000000756 0.000000406 20 6 0.000001101 0.000000351 0.000000401 21 6 0.000000119 -0.000000234 0.000000145 22 6 -0.000000338 -0.000000122 -0.000000075 23 6 -0.000001149 0.000000075 -0.000000560 24 6 -0.000000715 -0.000000114 -0.000000302 25 6 -0.000000724 -0.000000242 -0.000000252 26 6 -0.000001112 -0.000000137 -0.000000557 27 6 -0.000001166 -0.000000392 -0.000000503 28 6 -0.000000668 -0.000000470 -0.000000264 29 6 -0.000000183 -0.000000425 -0.000000034 30 6 -0.000000282 -0.000000475 0.000000003 31 6 -0.000000766 -0.000000353 0.000000256 32 1 0.000000205 0.000000346 -0.000000039 33 1 0.000001247 -0.000000632 0.000000855 34 1 -0.000000092 0.000000946 -0.000000427 35 1 0.000001536 0.000001563 0.000000095 36 1 0.000000372 -0.000000542 0.000000401 37 1 -0.000001563 0.000000156 -0.000000821 38 1 -0.000001522 0.000000012 -0.000000727 39 1 -0.000001507 -0.000000164 -0.000000632 40 1 0.000000106 -0.000000639 0.000000346 41 1 0.000000073 -0.000000495 0.000000258 42 1 0.000000603 -0.000000837 0.000000629 43 1 -0.000000121 -0.000001004 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000051 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.73D-12 DEPred=-7.55D-12 R=-3.61D-01 Trust test=-3.61D-01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.91539560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50489 0.49511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.003521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734451 5.275615 7.319858 2 9 0 -1.123713 7.877780 3.771966 3 9 0 3.834764 9.718643 3.963117 4 8 0 3.139281 5.677171 4.877656 5 1 0 3.376049 5.429664 3.957817 6 7 0 5.317168 7.407694 0.969214 7 7 0 4.493999 6.002642 2.518423 8 7 0 4.996587 7.113327 3.109801 9 7 0 2.017308 7.547413 8.471934 10 7 0 -0.449388 9.374777 15.437093 11 6 0 4.706583 6.229372 1.236525 12 6 0 5.477584 7.936971 2.169235 13 6 0 4.934306 7.259646 4.554734 14 6 0 3.530826 6.986903 5.059491 15 6 0 2.381044 8.044354 4.920957 16 6 0 1.044951 7.519995 4.567176 17 6 0 0.091350 8.347383 4.105533 18 6 0 0.283925 9.777846 4.193004 19 6 0 1.559356 10.217592 4.182331 20 6 0 2.589798 9.395659 4.384943 21 6 0 3.040293 7.614705 6.291618 22 6 0 2.291251 6.927540 7.363600 23 6 0 1.091201 5.481705 8.896189 24 6 0 1.333758 6.743505 9.357613 25 6 0 0.942745 7.293562 10.668696 26 6 0 0.246013 6.522719 11.606145 27 6 0 -0.114158 7.052542 12.832154 28 6 0 0.220517 8.374473 13.142545 29 6 0 0.916240 9.154825 12.215214 30 6 0 1.271279 8.614229 10.991319 31 6 0 -0.150232 8.927975 14.412030 32 1 0 4.411134 5.520667 0.476180 33 1 0 5.924892 8.892572 2.399244 34 1 0 0.837910 6.466520 4.696117 35 1 0 -0.579227 10.398159 4.428335 36 1 0 3.647499 8.419843 6.691304 37 1 0 0.581989 4.666741 9.388054 38 1 0 -0.021259 5.496605 11.382654 39 1 0 -0.653694 6.447285 13.551182 40 1 0 1.175454 10.179293 12.456054 41 1 0 1.810131 9.212318 10.267601 42 1 0 5.279397 8.256007 4.810993 43 1 0 5.595637 6.521762 5.015350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246704 0.000000 3 F 5.951430 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125980 4.313442 0.981540 0.000000 6 N 7.596862 7.039982 4.062199 4.797272 4.075818 7 N 5.585469 6.053611 4.041088 2.739922 1.910490 8 N 5.634119 6.203299 2.977524 2.938952 2.485960 9 N 2.562880 5.662583 5.324172 4.204220 5.168006 10 N 9.352100 11.780106 12.252523 11.749577 12.726808 11 C 6.837409 6.567957 4.513245 4.002398 3.132935 12 C 6.900926 6.793333 3.015166 4.232009 3.728547 13 C 4.671334 6.139578 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720044 3.692053 2.415368 2.486031 2.958762 16 C 3.617998 2.337407 3.603053 2.806887 3.189799 17 C 4.739982 1.344683 3.989208 4.125056 4.395924 18 C 5.670214 2.401868 3.558765 5.043544 5.340714 19 C 5.856438 3.583570 2.339762 4.857474 5.125917 20 C 5.130313 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874095 3.237229 2.400651 3.214616 22 C 1.743788 5.046263 4.662185 2.909037 3.875535 23 C 1.714952 6.074922 7.057902 4.514582 5.441576 24 C 2.543167 6.206867 6.648839 4.946413 5.920720 25 C 3.989188 7.223326 7.694775 6.401065 7.377734 26 C 4.705632 8.067632 9.028230 7.372823 8.335995 27 C 6.079492 9.153536 10.067864 8.703479 9.673113 28 C 6.767467 9.479526 9.956479 9.170770 10.148325 29 C 6.299385 8.779561 8.771133 8.418774 9.386804 30 C 4.984025 7.641819 7.562196 7.035100 8.002603 31 C 8.196991 10.735992 11.210937 10.596835 11.574255 32 H 7.352592 6.859499 5.487616 4.584222 3.633384 33 H 7.406391 7.252379 2.738015 4.923511 4.573563 34 H 3.017625 2.587214 4.482714 2.439741 2.839420 35 H 6.320955 2.660751 4.490154 6.026352 6.368009 36 H 3.733765 5.619683 3.027367 3.327139 4.060394 37 H 2.444654 6.690339 8.095196 5.282462 6.154372 38 H 4.431440 8.050339 9.367178 7.234405 8.165438 39 H 6.775355 9.894458 11.080570 9.497884 10.455000 40 H 7.123134 9.273430 8.911459 9.030938 9.981062 41 H 4.918592 7.251324 6.640935 6.581445 7.521565 42 H 5.267237 6.497881 2.223772 3.351856 3.512670 43 H 4.666091 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149553 0.000000 10 N 15.698475 14.237290 13.665099 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602477 13 C 3.608941 2.433207 1.453658 4.892458 12.324109 14 C 4.483129 2.890242 2.442484 3.774874 11.368319 15 C 4.964115 3.795436 3.314839 3.603982 10.971348 16 C 5.586571 4.289019 4.231400 4.024098 11.127819 17 C 6.166740 5.234505 5.155164 4.838876 11.390882 18 C 6.429928 5.897551 5.521066 5.127249 11.275183 19 C 5.686897 5.398752 4.754086 5.073487 11.463641 20 C 4.801850 4.315373 3.553542 4.521863 11.462421 21 C 5.792667 4.353046 3.768610 2.409317 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251775 1.377656 6.860268 25 C 10.640890 8.983587 8.579220 2.458635 5.385824 26 C 11.817110 10.045027 9.752160 3.743095 4.826384 27 C 13.052003 11.345063 10.983968 4.878479 3.505833 28 C 13.232555 11.694452 11.182902 5.072188 2.591202 29 C 12.202179 10.805757 10.184572 4.219985 3.506254 30 C 10.875088 9.433785 8.845844 2.835835 4.827425 31 C 14.591539 13.099021 12.550820 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345491 14.520657 34 H 5.902488 4.280716 4.497705 4.100744 11.201949 35 H 7.461627 6.978966 6.604419 5.587436 11.056985 36 H 6.046036 4.896157 4.044031 2.566964 9.704907 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960835 9.809825 4.102908 5.626899 39 H 13.959925 12.182702 11.890825 5.843226 3.488354 40 H 12.521304 11.278904 10.552424 4.848579 3.489119 41 H 10.100296 8.806528 8.111311 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954374 12.123722 43 H 4.151341 2.778082 2.083249 5.079801 12.381226 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696114 1.568245 0.000000 16 C 5.115319 5.056899 3.898079 2.589621 1.478262 17 C 5.832457 5.738397 4.983892 3.819809 2.449376 18 C 6.394712 5.870141 5.300775 4.368356 2.816526 19 C 5.872708 4.960474 4.503156 3.885030 2.437971 20 C 4.941527 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687348 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024781 4.833239 4.740562 25 C 10.211014 9.655028 7.301660 6.185093 5.972344 26 C 11.292110 10.882312 8.499738 7.339219 7.180909 27 C 12.584743 12.072599 9.697709 8.585133 8.354445 28 C 12.902696 12.175455 9.859672 8.844165 8.507136 29 C 11.977337 11.100033 8.855479 7.920879 7.522299 30 C 10.613429 9.796982 7.528764 6.552887 6.197228 31 C 14.299127 13.510752 11.216155 10.236598 9.862485 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195349 5.483971 4.174865 2.766702 2.218417 35 H 7.450250 6.917076 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882162 38 H 11.217547 11.003624 8.618957 7.404099 7.349531 39 H 13.432454 13.013856 10.621758 9.482099 9.286606 40 H 12.407601 11.373433 9.224107 8.393347 7.923957 41 H 9.942220 8.981106 6.797812 5.919263 5.502425 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084229 3.662962 2.647669 22 C 3.118374 4.179775 4.712354 4.634715 3.879837 23 C 4.785093 5.671173 6.420940 6.698377 6.157610 24 C 4.861546 5.630307 6.081329 6.237285 5.773993 25 C 6.106575 6.701531 6.967086 7.141645 6.827674 26 C 7.154016 7.720913 8.096415 8.395830 8.117442 27 C 8.358942 8.824555 9.067561 9.361497 9.173709 28 C 8.657181 9.037976 9.059126 9.245270 9.129726 29 C 7.821875 8.191419 8.071173 8.128363 8.010739 30 C 6.520597 6.991244 6.967493 7.001149 6.781838 31 C 10.016587 10.325664 10.263492 10.451437 10.405237 32 H 5.662574 6.310551 6.998014 6.627918 5.797522 33 H 5.513413 6.102365 5.985131 4.898263 3.913943 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397461 4.404464 3.726552 2.718501 37 H 5.621055 6.457003 7.293887 7.672467 7.171128 38 H 7.188995 7.816400 8.373364 8.753897 8.425449 39 H 9.205893 9.663631 9.977338 10.338674 10.160368 40 H 8.326060 8.617562 8.320695 8.282713 8.231481 41 H 5.995357 6.455494 6.288868 6.172842 5.936932 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911473 33 H 5.010432 6.458292 8.786858 8.609059 9.785829 34 H 2.952024 3.072492 4.321414 4.695970 6.030479 35 H 4.931569 5.375930 6.850079 6.427581 7.134215 36 H 1.084756 2.125643 4.475359 3.908032 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207051 7.351567 43 H 3.058294 4.074053 6.035940 6.088352 7.362432 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643397 12.776005 11.401621 33 H 11.073974 12.194320 12.174845 11.023096 9.775344 34 H 6.935559 8.212487 8.681222 7.985608 6.665586 35 H 8.198842 9.057241 8.981779 8.026069 7.048372 36 H 6.270953 7.330049 7.305120 6.205930 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632111 9.740523 9.747875 8.641037 7.374942 43 H 8.488643 9.694633 9.918455 8.981527 7.667510 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461627 4.166459 0.000000 34 H 10.071452 5.609852 6.085946 0.000000 35 H 10.100477 8.019549 6.977648 4.187812 0.000000 36 H 8.619198 6.900443 4.881779 3.961065 5.186519 37 H 6.628318 9.737199 9.759495 5.031796 7.667881 38 H 4.579089 11.772759 11.295617 6.810923 8.526377 39 H 2.673642 14.052287 13.176606 8.979834 9.941896 40 H 2.673776 13.254802 11.196082 8.609020 8.220162 41 H 4.593491 10.782645 8.885074 6.286975 6.419679 42 H 11.050444 5.198708 2.576512 4.789809 6.249698 43 H 11.273973 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514524 6.336643 4.950947 4.298020 0.000000 41 H 4.098029 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882453 10.717460 8.887538 43 H 3.194804 6.906397 8.552370 10.579230 9.395724 41 42 43 41 H 0.000000 42 H 6.536430 0.000000 43 H 7.011083 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202529 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407913409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3249 1777. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2241 180. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000984 0.000000107 -0.000000522 2 9 0.000000606 0.000001911 -0.000000480 3 9 0.000001356 -0.000000089 0.000000657 4 8 -0.000000431 0.000000008 -0.000000204 5 1 -0.000000393 0.000000095 -0.000000220 6 7 0.000000885 -0.000000143 0.000000488 7 7 0.000000060 -0.000000081 0.000000078 8 7 0.000000442 -0.000000420 0.000000387 9 7 -0.000000250 -0.000000230 -0.000000010 10 7 -0.000000674 -0.000000550 0.000000028 11 6 0.000000384 0.000000089 0.000000109 12 6 0.000000878 -0.000000382 0.000000591 13 6 0.000000241 -0.000000649 0.000000373 14 6 0.000000087 -0.000000161 0.000000133 15 6 0.000000436 0.000000224 0.000000125 16 6 0.000000385 0.000000882 -0.000000189 17 6 0.000000773 0.000001381 -0.000000180 18 6 0.000001286 0.000001267 0.000000107 19 6 0.000001449 0.000000812 0.000000396 20 6 0.000001142 0.000000276 0.000000472 21 6 0.000000108 -0.000000229 0.000000123 22 6 -0.000000350 -0.000000153 -0.000000142 23 6 -0.000001187 0.000000043 -0.000000578 24 6 -0.000000723 -0.000000156 -0.000000305 25 6 -0.000000728 -0.000000242 -0.000000258 26 6 -0.000001204 -0.000000132 -0.000000482 27 6 -0.000001155 -0.000000163 -0.000000454 28 6 -0.000000684 -0.000000393 -0.000000130 29 6 -0.000000267 -0.000000571 0.000000164 30 6 -0.000000244 -0.000000396 0.000000082 31 6 -0.000000627 -0.000000624 -0.000000336 32 1 0.000000212 0.000000334 -0.000000030 33 1 0.000001250 -0.000000636 0.000000854 34 1 -0.000000088 0.000000978 -0.000000430 35 1 0.000001527 0.000001559 0.000000091 36 1 0.000000364 -0.000000552 0.000000393 37 1 -0.000001555 0.000000159 -0.000000817 38 1 -0.000001553 0.000000013 -0.000000757 39 1 -0.000001518 -0.000000148 -0.000000682 40 1 0.000000147 -0.000000686 0.000000335 41 1 0.000000115 -0.000000507 0.000000250 42 1 0.000000605 -0.000000843 0.000000632 43 1 -0.000000127 -0.000001005 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000652 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 0.000000020 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.50D-11 DEPred=-1.00D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.22004049D-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: 0.90846 0.09154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 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-0.00000 -0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000011 0.000004 NO Predicted change in Energy=-1.803945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734433 5.275622 7.319853 2 9 0 -1.123712 7.877770 3.771943 3 9 0 3.834760 9.718644 3.963118 4 8 0 3.139281 5.677173 4.877659 5 1 0 3.376051 5.429665 3.957821 6 7 0 5.317178 7.407693 0.969221 7 7 0 4.494005 6.002643 2.518429 8 7 0 4.996590 7.113329 3.109807 9 7 0 2.017302 7.547416 8.471934 10 7 0 -0.449363 9.374769 15.437106 11 6 0 4.706593 6.229371 1.236532 12 6 0 5.477589 7.936972 2.169242 13 6 0 4.934304 7.259650 4.554740 14 6 0 3.530823 6.986905 5.059493 15 6 0 2.381039 8.044354 4.920953 16 6 0 1.044949 7.519992 4.567166 17 6 0 0.091349 8.347377 4.105515 18 6 0 0.283920 9.777840 4.192985 19 6 0 1.559350 10.217589 4.182318 20 6 0 2.589792 9.395659 4.384938 21 6 0 3.040284 7.614709 6.291616 22 6 0 2.291240 6.927544 7.363598 23 6 0 1.091186 5.481710 8.896185 24 6 0 1.333751 6.743508 9.357612 25 6 0 0.942743 7.293563 10.668697 26 6 0 0.246009 6.522721 11.606146 27 6 0 -0.114155 7.052541 12.832158 28 6 0 0.220529 8.374470 13.142553 29 6 0 0.916252 9.154821 12.215223 30 6 0 1.271285 8.614228 10.991325 31 6 0 -0.150213 8.927969 14.412041 32 1 0 4.411148 5.520664 0.476187 33 1 0 5.924895 8.892574 2.399250 34 1 0 0.837909 6.466516 4.696107 35 1 0 -0.579235 10.398152 4.428310 36 1 0 3.647487 8.419849 6.691303 37 1 0 0.581971 4.666748 9.388049 38 1 0 -0.021269 5.496609 11.382652 39 1 0 -0.653692 6.447285 13.551186 40 1 0 1.175473 10.179287 12.456065 41 1 0 1.810139 9.212316 10.267607 42 1 0 5.279393 8.256012 4.810999 43 1 0 5.595635 6.521768 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596862 7.039977 4.062201 4.797272 4.075818 7 N 5.585469 6.053606 4.041089 2.739922 1.910491 8 N 5.634121 6.203296 2.977525 2.938953 2.485960 9 N 2.562880 5.662598 5.324172 4.204219 5.168005 10 N 9.352100 11.780144 12.252525 11.749575 12.726807 11 C 6.837409 6.567952 4.513246 4.002398 3.132935 12 C 6.900927 6.793330 3.015168 4.232009 3.728547 13 C 4.671337 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958761 16 C 3.617993 2.337407 3.603053 2.806886 3.189796 17 C 4.739975 1.344683 3.989208 4.125055 4.395921 18 C 5.670208 2.401868 3.558765 5.043544 5.340711 19 C 5.856434 3.583570 2.339762 4.857474 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046267 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057900 4.514582 5.441576 24 C 2.543167 6.206881 6.648838 4.946412 5.920719 25 C 3.989188 7.223348 7.694776 6.401064 7.377734 26 C 4.705632 8.067653 9.028230 7.372822 8.335994 27 C 6.079492 9.153562 10.067865 8.703479 9.673113 28 C 6.767466 9.479558 9.956480 9.170769 10.148324 29 C 6.299385 8.779595 8.771136 8.418773 9.386803 30 C 4.984025 7.641849 7.562198 7.035099 8.002603 31 C 8.196991 10.736028 11.210940 10.596834 11.574255 32 H 7.352592 6.859492 5.487617 4.584222 3.633384 33 H 7.406392 7.252377 2.738017 4.923511 4.573564 34 H 3.017619 2.587213 4.482714 2.439741 2.839417 35 H 6.320949 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154373 38 H 4.431440 8.050354 9.367178 7.234405 8.165438 39 H 6.775356 9.894483 11.080570 9.497883 10.455000 40 H 7.123134 9.273467 8.911462 9.030936 9.981062 41 H 4.918592 7.251355 6.640937 6.581444 7.521564 42 H 5.267240 6.497881 2.223772 3.351856 3.512670 43 H 4.666096 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237287 13.665095 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602474 13 C 3.608941 2.433207 1.453658 4.892455 12.324102 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964114 3.795435 3.314839 3.603987 10.971357 16 C 5.586569 4.289016 4.231398 4.024107 11.127838 17 C 6.166736 5.234501 5.155162 4.838889 11.390911 18 C 6.429925 5.897548 5.521064 5.127261 11.275213 19 C 5.686895 5.398750 4.754085 5.073495 11.463661 20 C 4.801849 4.315372 3.553542 4.521867 11.462431 21 C 5.792667 4.353045 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752159 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878479 3.505833 28 C 13.232554 11.694451 11.182899 5.072188 2.591202 29 C 12.202178 10.805755 10.184568 4.219985 3.506254 30 C 10.875088 9.433783 8.845842 2.835835 4.827424 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520653 34 H 5.902486 4.280712 4.497704 4.100753 11.201967 35 H 7.461623 6.978962 6.604418 5.587450 11.057024 36 H 6.046036 4.896157 4.044031 2.566961 9.704902 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960834 9.809824 4.102908 5.626899 39 H 13.959925 12.182701 11.890823 5.843226 3.488354 40 H 12.521303 11.278901 10.552420 4.848579 3.489119 41 H 10.100296 8.806526 8.111308 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123714 43 H 4.151341 2.778082 2.083249 5.079796 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568245 0.000000 16 C 5.115316 5.056897 3.898078 2.589621 1.478262 17 C 5.832452 5.738395 4.983891 3.819809 2.449376 18 C 6.394708 5.870139 5.300775 4.368356 2.816526 19 C 5.872706 4.960473 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397655 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024779 4.833239 4.740565 25 C 10.211014 9.655027 7.301656 6.185093 5.972349 26 C 11.292110 10.882311 8.499735 7.339219 7.180914 27 C 12.584743 12.072597 9.697705 8.585132 8.354451 28 C 12.902696 12.175453 9.859667 8.844164 8.507144 29 C 11.977336 11.100031 8.855473 7.920878 7.522308 30 C 10.613429 9.796980 7.528759 6.552886 6.197236 31 C 14.299127 13.510750 11.216148 10.236596 9.862493 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195345 5.483969 4.174865 2.766702 2.218417 35 H 7.450246 6.917074 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003624 8.618955 7.404099 7.349534 39 H 13.432454 13.013855 10.621754 9.482099 9.286611 40 H 12.407601 11.373430 9.224100 8.393346 7.923967 41 H 9.942219 8.981104 6.797806 5.919262 5.502434 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647668 22 C 3.118376 4.179779 4.712357 4.634717 3.879838 23 C 4.785095 5.671175 6.420942 6.698377 6.157610 24 C 4.861554 5.630318 6.081339 6.237291 5.773996 25 C 6.106587 6.701549 6.967104 7.141656 6.827680 26 C 7.154027 7.720929 8.096431 8.395840 8.117446 27 C 8.358955 8.824575 9.067581 9.361510 9.173716 28 C 8.657198 9.038001 9.059152 9.245287 9.129735 29 C 7.821893 8.191446 8.071202 8.128383 8.010749 30 C 6.520614 6.991268 6.967518 7.001166 6.781847 31 C 10.016605 10.325691 10.263520 10.451457 10.405247 32 H 5.662571 6.310546 6.998010 6.627915 5.797521 33 H 5.513412 6.102364 5.985130 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672466 7.171127 38 H 7.189002 7.816411 8.373374 8.753903 8.425451 39 H 9.205906 9.663649 9.977356 10.338686 10.160374 40 H 8.326081 8.617592 8.320728 8.282736 8.231492 41 H 5.995374 6.455520 6.288895 6.172861 5.936942 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050968 9.478683 10.911474 33 H 5.010433 6.458292 8.786859 8.609059 9.785828 34 H 2.952025 3.072495 4.321417 4.695978 6.030492 35 H 4.931570 5.375934 6.850081 6.427593 7.134236 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351563 43 H 3.058295 4.074052 6.035941 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643398 12.776006 11.401622 33 H 11.073973 12.194319 12.174842 11.023093 9.775342 34 H 6.935570 8.212501 8.681238 7.985626 6.665602 35 H 8.198861 9.057267 8.981812 8.026106 7.048403 36 H 6.270951 7.330046 7.305116 6.205926 4.916737 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632107 9.740518 9.747868 8.641029 7.374936 43 H 8.488637 9.694625 9.918445 8.981515 7.667499 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071469 5.609848 6.085945 0.000000 35 H 10.100514 8.019544 6.977647 4.187812 0.000000 36 H 8.619194 6.900443 4.881780 3.961066 5.186521 37 H 6.628317 9.737199 9.759495 5.031798 7.667882 38 H 4.579089 11.772759 11.295616 6.810932 8.526390 39 H 2.673641 14.052288 13.176605 8.979847 9.941919 40 H 2.673776 13.254804 11.196078 8.609039 8.220204 41 H 4.593491 10.782645 8.885072 6.286991 6.419713 42 H 11.050437 5.198708 2.576512 4.789809 6.249699 43 H 11.273961 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634294 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514519 6.336643 4.950947 4.298020 0.000000 41 H 4.098024 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882452 10.717456 8.887530 43 H 3.194805 6.906398 8.552366 10.579223 9.395710 41 42 43 41 H 0.000000 42 H 6.536423 0.000000 43 H 7.011072 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405070293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000008 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2868 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2460 1661. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000046 -0.000000496 2 9 0.000000683 0.000001932 -0.000000441 3 9 0.000001276 -0.000000126 0.000000695 4 8 -0.000000446 -0.000000012 -0.000000228 5 1 -0.000000387 0.000000075 -0.000000212 6 7 0.000000877 -0.000000074 0.000000414 7 7 0.000000112 -0.000000042 0.000000079 8 7 0.000000398 -0.000000411 0.000000319 9 7 -0.000000323 -0.000000236 -0.000000030 10 7 -0.000000685 -0.000000602 -0.000000106 11 6 0.000000335 0.000000040 0.000000204 12 6 0.000000915 -0.000000448 0.000000671 13 6 0.000000267 -0.000000650 0.000000357 14 6 0.000000048 -0.000000238 0.000000077 15 6 0.000000626 0.000000382 0.000000127 16 6 0.000000302 0.000000900 -0.000000211 17 6 0.000000622 0.000001363 -0.000000224 18 6 0.000001366 0.000001289 0.000000135 19 6 0.000001545 0.000000667 0.000000442 20 6 0.000001085 0.000000417 0.000000322 21 6 0.000000120 -0.000000221 0.000000159 22 6 -0.000000324 -0.000000127 -0.000000056 23 6 -0.000001123 0.000000058 -0.000000568 24 6 -0.000000727 -0.000000136 -0.000000319 25 6 -0.000000711 -0.000000235 -0.000000255 26 6 -0.000001163 -0.000000144 -0.000000524 27 6 -0.000001166 -0.000000218 -0.000000457 28 6 -0.000000716 -0.000000424 -0.000000137 29 6 -0.000000237 -0.000000510 0.000000098 30 6 -0.000000248 -0.000000445 0.000000045 31 6 -0.000000641 -0.000000513 -0.000000110 32 1 0.000000202 0.000000347 -0.000000050 33 1 0.000001245 -0.000000627 0.000000852 34 1 -0.000000099 0.000000897 -0.000000422 35 1 0.000001508 0.000001576 0.000000118 36 1 0.000000371 -0.000000544 0.000000407 37 1 -0.000001563 0.000000153 -0.000000819 38 1 -0.000001547 0.000000004 -0.000000749 39 1 -0.000001521 -0.000000156 -0.000000676 40 1 0.000000129 -0.000000667 0.000000329 41 1 0.000000103 -0.000000502 0.000000255 42 1 0.000000600 -0.000000836 0.000000630 43 1 -0.000000120 -0.000001001 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000651 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 0.000000032 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -2.50D-11 DEPred=-1.80D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.46148647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806421D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A26 2.03154 -0.00000 0.00000 0.00000 0.00000 2.03154 A27 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A30 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A31 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08299 0.00000 0.00000 -0.00000 -0.00000 2.08299 A33 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A34 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A36 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A37 2.03516 0.00000 0.00000 -0.00000 -0.00000 2.03516 A38 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 A39 2.17186 -0.00000 0.00000 -0.00000 -0.00000 2.17186 A40 2.12748 0.00000 0.00000 0.00000 0.00000 2.12748 A41 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A42 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A43 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A44 2.18932 -0.00000 0.00000 -0.00000 -0.00000 2.18932 A45 2.02623 0.00000 0.00000 0.00000 0.00000 2.02623 A46 2.14630 0.00000 0.00000 -0.00000 -0.00000 2.14630 A47 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 0.00000 0.00000 0.00000 0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 -0.00000 0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 0.00000 0.00000 0.00000 0.00000 2.09908 A52 1.93380 0.00000 0.00000 0.00000 0.00000 1.93380 A53 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A57 2.21199 -0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14013 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D41 2.45020 -0.00000 0.00000 0.00001 0.00001 2.45020 D42 -0.07544 -0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10062 0.00000 0.00000 -0.00000 -0.00000 0.10061 D44 2.67405 0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 -0.00000 -0.00000 -2.85202 D48 0.30403 -0.00000 0.00000 -0.00000 -0.00000 0.30402 D49 -0.25662 -0.00000 0.00000 -0.00000 -0.00000 -0.25663 D50 2.89942 0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 -0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 -0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 -0.00000 0.00000 0.00000 0.00000 0.02924 D54 3.04149 0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21533 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31323 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25662 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 -0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00003 0.00003 -0.09035 D76 3.02405 0.00000 0.00000 0.00003 0.00003 3.02408 D77 1.24878 0.00000 0.00000 0.00003 0.00003 1.24881 D78 -1.91998 0.00000 0.00000 0.00003 0.00003 -1.91995 D79 -2.68708 0.00000 0.00000 0.00003 0.00003 -2.68705 D80 0.42735 0.00000 0.00000 0.00003 0.00003 0.42738 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D84 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D85 3.14029 -0.00000 0.00000 0.00002 0.00002 3.14031 D86 -0.00131 0.00000 0.00000 0.00002 0.00002 -0.00130 D87 -0.00206 0.00000 0.00000 0.00002 0.00002 -0.00205 D88 3.13952 0.00000 0.00000 0.00002 0.00002 3.13954 D89 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.142057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734480 5.275602 7.319867 2 9 0 -1.123714 7.877808 3.772011 3 9 0 3.834777 9.718638 3.963118 4 8 0 3.139278 5.677167 4.877649 5 1 0 3.376040 5.429663 3.957809 6 7 0 5.317150 7.407693 0.969201 7 7 0 4.493984 6.002640 2.518409 8 7 0 4.996581 7.113320 3.109788 9 7 0 2.017319 7.547407 8.471934 10 7 0 -0.449438 9.374793 15.437066 11 6 0 4.706561 6.229373 1.236512 12 6 0 5.477576 7.936965 2.169223 13 6 0 4.934310 7.259634 4.554723 14 6 0 3.530832 6.986895 5.059488 15 6 0 2.381056 8.044354 4.920967 16 6 0 1.044956 7.520005 4.567196 17 6 0 0.091356 8.347402 4.105566 18 6 0 0.283941 9.777863 4.193043 19 6 0 1.559374 10.217600 4.182357 20 6 0 2.589813 9.395660 4.384956 21 6 0 3.040312 7.614695 6.291621 22 6 0 2.291270 6.927531 7.363604 23 6 0 1.091225 5.481694 8.896195 24 6 0 1.333772 6.743498 9.357615 25 6 0 0.942748 7.293559 10.668692 26 6 0 0.246034 6.522710 11.606150 27 6 0 -0.114149 7.052537 12.832153 28 6 0 0.220494 8.374480 13.142530 29 6 0 0.916198 9.154838 12.215191 30 6 0 1.271251 8.614237 10.991302 31 6 0 -0.150269 8.927987 14.412008 32 1 0 4.411104 5.520673 0.476166 33 1 0 5.924890 8.892563 2.399232 34 1 0 0.837910 6.466531 4.696135 35 1 0 -0.579205 10.398181 4.428387 36 1 0 3.647526 8.419828 6.691306 37 1 0 0.582014 4.666730 9.388061 38 1 0 -0.021212 5.496587 11.382670 39 1 0 -0.653671 6.447274 13.551188 40 1 0 1.175388 10.179315 12.456019 41 1 0 1.810089 9.212331 10.267578 42 1 0 5.279408 8.255991 4.810983 43 1 0 5.595641 6.521745 5.015331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246716 0.000000 3 F 5.951435 5.292618 0.000000 4 O 2.845899 4.923247 4.201615 0.000000 5 H 3.744581 5.125985 4.313441 0.981540 0.000000 6 N 7.596861 7.039992 4.062196 4.797272 4.075818 7 N 5.585467 6.053619 4.041086 2.739922 1.910490 8 N 5.634117 6.203305 2.977522 2.938952 2.485959 9 N 2.562880 5.662556 5.324173 4.204221 5.168007 10 N 9.352100 11.780031 12.252518 11.749579 12.726809 11 C 6.837409 6.567968 4.513242 4.002398 3.132935 12 C 6.900924 6.793340 3.015163 4.232009 3.728546 13 C 4.671329 6.139580 2.757838 2.414668 2.476551 14 C 3.356295 4.910817 2.959193 1.379046 1.913800 15 C 3.720050 3.692053 2.415368 2.486031 2.958763 16 C 3.618008 2.337408 3.603053 2.806888 3.189802 17 C 4.739993 1.344683 3.989208 4.125057 4.395928 18 C 5.670224 2.401868 3.558765 5.043545 5.340717 19 C 5.856447 3.583570 2.339762 4.857474 5.125918 20 C 5.130319 4.058308 1.353586 3.791022 4.065679 21 C 2.869467 4.874093 3.237232 2.400651 3.214616 22 C 1.743788 5.046255 4.662188 2.909038 3.875536 23 C 1.714952 6.074914 7.057904 4.514581 5.441576 24 C 2.543168 6.206840 6.648840 4.946413 5.920720 25 C 3.989188 7.223284 7.694775 6.401066 7.377735 26 C 4.705631 8.067604 9.028231 7.372823 8.335995 27 C 6.079492 9.153495 10.067864 8.703480 9.673114 28 C 6.767467 9.479463 9.956476 9.170772 10.148326 29 C 6.299385 8.779484 8.771128 8.418777 9.386805 30 C 4.984025 7.641751 7.562191 7.035102 8.002605 31 C 8.196991 10.735922 11.210933 10.596837 11.574256 32 H 7.352593 6.859511 5.487613 4.584222 3.633384 33 H 7.406388 7.252384 2.738012 4.923511 4.573562 34 H 3.017635 2.587214 4.482714 2.439742 2.839424 35 H 6.320966 2.660752 4.490154 6.026352 6.368012 36 H 3.733763 5.619680 3.027372 3.327139 4.060394 37 H 2.444654 6.690333 8.095199 5.282462 6.154372 38 H 4.431440 8.050333 9.367183 7.234404 8.165438 39 H 6.775355 9.894426 11.080571 9.497884 10.455000 40 H 7.123134 9.273339 8.911450 9.030941 9.981064 41 H 4.918593 7.251245 6.640928 6.581448 7.521567 42 H 5.267232 6.497881 2.223774 3.351856 3.512670 43 H 4.666082 6.966670 3.798410 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630583 6.149556 0.000000 10 N 15.698476 14.237293 13.665107 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200646 14.602483 13 C 3.608941 2.433207 1.453658 4.892463 12.324124 14 C 4.483130 2.890243 2.442484 3.774875 11.368321 15 C 4.964115 3.795438 3.314839 3.603974 10.971331 16 C 5.586575 4.289023 4.231402 4.024080 11.127781 17 C 6.166747 5.234512 5.155169 4.838853 11.390824 18 C 6.429934 5.897556 5.521069 5.127226 11.275122 19 C 5.686900 5.398754 4.754087 5.073471 11.463599 20 C 4.801850 4.315374 3.553542 4.521856 11.462400 21 C 5.792668 4.353046 3.768610 2.409317 9.945625 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570373 7.251777 1.377656 6.860268 25 C 10.640891 8.983588 8.579223 2.458635 5.385824 26 C 11.817110 10.045027 9.752162 3.743095 4.826384 27 C 13.052003 11.345065 10.983972 4.878480 3.505832 28 C 13.232556 11.694455 11.182908 5.072188 2.591202 29 C 12.202180 10.805762 10.184580 4.219985 3.506254 30 C 10.875089 9.433789 8.845852 2.835835 4.827425 31 C 14.591540 13.099024 12.550827 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195914 33 H 2.149227 3.226973 2.128932 7.345493 14.520665 34 H 5.902493 4.280720 4.497708 4.100727 11.201913 35 H 7.461634 6.978971 6.604422 5.587408 11.056907 36 H 6.046036 4.896158 4.044031 2.566968 9.704915 37 H 10.040498 8.017499 8.055490 3.346295 7.734352 38 H 11.857099 9.960834 9.809824 4.102908 5.626898 39 H 13.959925 12.182703 11.890827 5.843226 3.488354 40 H 12.521305 11.278909 10.552434 4.848579 3.489119 41 H 10.100298 8.806533 8.111321 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954380 12.123738 43 H 4.151341 2.778082 2.083250 5.079810 12.381252 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719888 4.143919 2.696114 1.568245 0.000000 16 C 5.115324 5.056902 3.898080 2.589621 1.478262 17 C 5.832464 5.738402 4.983893 3.819809 2.449376 18 C 6.394718 5.870145 5.300776 4.368356 2.816526 19 C 5.872712 4.960475 4.503156 3.885030 2.437971 20 C 4.941528 3.921281 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871146 2.617058 2.687347 23 C 8.502966 8.397654 6.064549 4.789325 4.902380 24 C 8.808652 8.382628 6.024785 4.833240 4.740556 25 C 10.211014 9.655031 7.301667 6.185094 5.972334 26 C 11.292109 10.882313 8.499742 7.339220 7.180905 27 C 12.584743 12.072601 9.697715 8.585134 8.354437 28 C 12.902696 12.175459 9.859684 8.844167 8.507121 29 C 11.977337 11.100039 8.855495 7.920882 7.522280 30 C 10.613429 9.796987 7.528779 6.552890 6.197210 31 C 14.299127 13.510757 11.216168 10.236600 9.862468 32 H 1.080591 3.137239 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195354 5.483974 4.174866 2.766701 2.218418 35 H 7.450258 6.917081 6.345494 5.378435 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268306 9.315181 7.001913 5.728459 5.882162 38 H 11.217546 11.003624 8.618956 7.404098 7.349532 39 H 13.432453 13.013858 10.621762 9.482100 9.286600 40 H 12.407601 11.373440 9.224127 8.393351 7.923933 41 H 9.942220 8.981112 6.797830 5.919267 5.502402 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345198 1.333580 0.000000 21 C 2.638949 3.743266 4.084226 3.662961 2.647670 22 C 3.118368 4.179769 4.712348 4.634712 3.879837 23 C 4.785090 5.671167 6.420936 6.698375 6.157611 24 C 4.861531 5.630286 6.081309 6.237272 5.773988 25 C 6.106552 6.701498 6.967053 7.141623 6.827664 26 C 7.154002 7.720892 8.096395 8.395818 8.117437 27 C 8.358921 8.824524 9.067530 9.361478 9.173700 28 C 8.657148 9.037927 9.059075 9.245236 9.129709 29 C 7.821834 8.191357 8.071108 8.128318 8.010716 30 C 6.520559 6.991188 6.967434 7.001108 6.781817 31 C 10.016551 10.325609 10.263434 10.451399 10.405217 32 H 5.662580 6.310560 6.998022 6.627922 5.797523 33 H 5.513414 6.102368 5.985133 4.898263 3.913942 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477771 4.397459 4.404462 3.726551 2.718503 37 H 5.621053 6.457000 7.293884 7.672467 7.171130 38 H 7.188994 7.816397 8.373362 8.753898 8.425451 39 H 9.205878 9.663607 9.977315 10.338660 10.160363 40 H 8.326012 8.617488 8.320614 8.282656 8.231450 41 H 5.995311 6.455427 6.288794 6.172789 5.936903 42 H 4.304845 5.236588 5.258577 4.252262 2.951993 43 H 4.680393 5.870081 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342326 9.050967 9.478682 10.911472 33 H 5.010432 6.458292 8.786858 8.609061 9.785833 34 H 2.952022 3.072486 4.321409 4.695954 6.030457 35 H 4.931565 5.375922 6.850072 6.427556 7.134173 36 H 1.084756 2.125644 4.475359 3.908035 4.940030 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759909 4.148452 6.475072 6.207055 7.351575 43 H 3.058294 4.074054 6.035940 6.088360 7.362445 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247451 13.643394 12.776003 11.401619 33 H 11.073976 12.194324 12.174851 11.023104 9.775351 34 H 6.935544 8.212467 8.681190 7.985570 6.665550 35 H 8.198816 9.057202 8.981714 8.025986 7.048298 36 H 6.270956 7.330053 7.305128 6.205940 4.916751 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632115 9.740530 9.747888 8.641054 7.374958 43 H 8.488650 9.694645 9.918477 8.981556 7.667535 31 32 33 34 35 31 C 0.000000 32 H 15.054023 0.000000 33 H 13.461634 4.166458 0.000000 34 H 10.071418 5.609858 6.085948 0.000000 35 H 10.100404 8.019558 6.977650 4.187813 0.000000 36 H 8.619206 6.900444 4.881779 3.961063 5.186515 37 H 6.628317 9.737198 9.759494 5.031793 7.667877 38 H 4.579089 11.772759 11.295616 6.810921 8.526374 39 H 2.673642 14.052286 13.176608 8.979819 9.941866 40 H 2.673776 13.254799 11.196092 8.608976 8.220060 41 H 4.593491 10.782642 8.885083 6.286933 6.419589 42 H 11.050459 5.198708 2.576512 4.789809 6.249696 43 H 11.273997 4.796801 3.545865 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333620 4.693493 2.450771 0.000000 40 H 6.514536 6.336643 4.950947 4.298020 0.000000 41 H 4.098043 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882452 10.717465 8.887560 43 H 3.194803 6.906396 8.552368 10.579238 9.395759 41 42 43 41 H 0.000000 42 H 6.536451 0.000000 43 H 7.011116 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202539 0.0637676 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4414168027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2225 2132. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000959 0.000000104 -0.000000544 2 9 0.000000607 0.000001921 -0.000000488 3 9 0.000001377 -0.000000102 0.000000630 4 8 -0.000000416 -0.000000029 -0.000000195 5 1 -0.000000410 0.000000079 -0.000000247 6 7 0.000000881 -0.000000193 0.000000551 7 7 0.000000025 -0.000000065 0.000000104 8 7 0.000000501 -0.000000463 0.000000461 9 7 -0.000000218 -0.000000251 0.000000056 10 7 -0.000000664 -0.000000511 0.000000097 11 6 0.000000413 0.000000106 0.000000009 12 6 0.000000837 -0.000000313 0.000000553 13 6 0.000000240 -0.000000628 0.000000329 14 6 0.000000167 -0.000000059 0.000000159 15 6 0.000000329 0.000000143 0.000000120 16 6 0.000000385 0.000000861 -0.000000202 17 6 0.000000815 0.000001360 -0.000000155 18 6 0.000001273 0.000001293 0.000000074 19 6 0.000001405 0.000000831 0.000000403 20 6 0.000001189 0.000000280 0.000000547 21 6 0.000000111 -0.000000207 0.000000091 22 6 -0.000000442 -0.000000177 -0.000000145 23 6 -0.000001236 0.000000049 -0.000000575 24 6 -0.000000702 -0.000000111 -0.000000328 25 6 -0.000000736 -0.000000247 -0.000000262 26 6 -0.000001209 -0.000000128 -0.000000493 27 6 -0.000001182 -0.000000279 -0.000000496 28 6 -0.000000649 -0.000000365 -0.000000153 29 6 -0.000000221 -0.000000546 0.000000086 30 6 -0.000000234 -0.000000398 0.000000061 31 6 -0.000000686 -0.000000631 -0.000000274 32 1 0.000000208 0.000000316 -0.000000020 33 1 0.000001263 -0.000000647 0.000000856 34 1 -0.000000081 0.000001013 -0.000000436 35 1 0.000001523 0.000001541 0.000000080 36 1 0.000000371 -0.000000547 0.000000396 37 1 -0.000001540 0.000000163 -0.000000814 38 1 -0.000001547 0.000000033 -0.000000756 39 1 -0.000001524 -0.000000142 -0.000000664 40 1 0.000000157 -0.000000679 0.000000354 41 1 0.000000115 -0.000000522 0.000000258 42 1 0.000000612 -0.000000841 0.000000639 43 1 -0.000000148 -0.000001010 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000036 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.59D-11 DEPred=-1.14D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.82731540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806419D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A26 2.03154 0.00000 0.00000 0.00000 0.00000 2.03154 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A31 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08299 -0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 A38 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 0.00000 0.00000 0.00000 0.00000 2.17186 A40 2.12748 -0.00000 0.00000 0.00000 0.00000 2.12748 A41 2.05333 -0.00000 0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 0.00000 0.00000 -0.00000 -0.00000 2.11329 A43 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02623 A46 2.14630 -0.00000 0.00000 0.00000 0.00000 2.14630 A47 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 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2.45020 -0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 -0.00000 -0.00000 -0.07544 D43 0.10061 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 0.00000 0.00000 0.00000 0.00000 0.30402 D49 -0.25663 0.00000 0.00000 0.00000 0.00000 -0.25663 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32271 D52 -0.80443 0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02925 D54 3.04149 -0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18967 -0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 -0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21533 -0.00000 0.00000 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0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.511669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734444 5.275620 7.319856 2 9 0 -1.123715 7.877758 3.771951 3 9 0 3.834750 9.718645 3.963108 4 8 0 3.139287 5.677173 4.877660 5 1 0 3.376056 5.429666 3.957823 6 7 0 5.317178 7.407693 0.969219 7 7 0 4.494006 6.002646 2.518429 8 7 0 4.996590 7.113333 3.109806 9 7 0 2.017302 7.547418 8.471933 10 7 0 -0.449364 9.374770 15.437105 11 6 0 4.706594 6.229371 1.236532 12 6 0 5.477590 7.936974 2.169239 13 6 0 4.934305 7.259657 4.554739 14 6 0 3.530825 6.986908 5.059492 15 6 0 2.381038 8.044352 4.920952 16 6 0 1.044948 7.519986 4.567168 17 6 0 0.091344 8.347368 4.105520 18 6 0 0.283912 9.777832 4.192989 19 6 0 1.559340 10.217584 4.182319 20 6 0 2.589786 9.395657 4.384935 21 6 0 3.040285 7.614711 6.291616 22 6 0 2.291244 6.927545 7.363599 23 6 0 1.091195 5.481709 8.896187 24 6 0 1.333753 6.743509 9.357612 25 6 0 0.942744 7.293564 10.668697 26 6 0 0.245986 6.522730 11.606134 27 6 0 -0.114178 7.052550 12.832146 28 6 0 0.220528 8.374471 13.142552 29 6 0 0.916275 9.154814 12.215232 30 6 0 1.271308 8.614221 10.991335 31 6 0 -0.150214 8.927970 14.412040 32 1 0 4.411149 5.520664 0.476189 33 1 0 5.924896 8.892577 2.399246 34 1 0 0.837912 6.466510 4.696110 35 1 0 -0.579245 10.398141 4.428317 36 1 0 3.647486 8.419853 6.691301 37 1 0 0.581986 4.666744 9.388054 38 1 0 -0.021312 5.496626 11.382631 39 1 0 -0.653734 6.447300 13.551165 40 1 0 1.175513 10.179273 12.456083 41 1 0 1.810180 9.212302 10.267625 42 1 0 5.279390 8.256020 4.810995 43 1 0 5.595638 6.521778 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951430 5.292616 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744582 5.125978 4.313440 0.981540 0.000000 6 N 7.596862 7.039984 4.062199 4.797273 4.075819 7 N 5.585468 6.053607 4.041084 2.739921 1.910490 8 N 5.634120 6.203299 2.977523 2.938953 2.485960 9 N 2.562880 5.662593 5.324176 4.204219 5.168005 10 N 9.352100 11.780137 12.252531 11.749575 12.726807 11 C 6.837408 6.567955 4.513242 4.002398 3.132935 12 C 6.900928 6.793337 3.015168 4.232010 3.728548 13 C 4.671337 6.139578 2.757838 2.414668 2.476553 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720040 3.692053 2.415368 2.486031 2.958761 16 C 3.617993 2.337407 3.603052 2.806887 3.189797 17 C 4.739976 1.344683 3.989207 4.125057 4.395922 18 C 5.670208 2.401868 3.558764 5.043545 5.340713 19 C 5.856433 3.583570 2.339762 4.857474 5.125916 20 C 5.130310 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874095 3.237231 2.400651 3.214616 22 C 1.743788 5.046264 4.662187 2.909037 3.875535 23 C 1.714952 6.074923 7.057903 4.514581 5.441576 24 C 2.543167 6.206875 6.648842 4.946412 5.920719 25 C 3.989188 7.223340 7.694780 6.401064 7.377734 26 C 4.705632 8.067628 9.028231 7.372823 8.335994 27 C 6.079492 9.153539 10.067867 8.703479 9.673113 28 C 6.767466 9.479551 9.956486 9.170769 10.148324 29 C 6.299385 8.779604 8.771144 8.418773 9.386803 30 C 4.984025 7.641860 7.562206 7.035098 8.002602 31 C 8.196991 10.736021 11.210945 10.596834 11.574254 32 H 7.352590 6.859495 5.487612 4.584221 3.633383 33 H 7.406394 7.252385 2.738021 4.923512 4.573565 34 H 3.017621 2.587214 4.482713 2.439741 2.839417 35 H 6.320947 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619683 3.027370 3.327139 4.060394 37 H 2.444654 6.690340 8.095197 5.282462 6.154372 38 H 4.431440 8.050313 9.367176 7.234406 8.165438 39 H 6.775356 9.894450 11.080570 9.497884 10.455000 40 H 7.123134 9.273488 8.911473 9.030936 9.981061 41 H 4.918592 7.251382 6.640949 6.581442 7.521563 42 H 5.267239 6.497881 2.223773 3.351856 3.512671 43 H 4.666095 6.966668 3.798410 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630580 6.149553 0.000000 10 N 15.698476 14.237286 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200646 14.602476 13 C 3.608941 2.433207 1.453658 4.892456 12.324102 14 C 4.483130 2.890241 2.442484 3.774874 11.368317 15 C 4.964116 3.795433 3.314840 3.603986 10.971357 16 C 5.586573 4.289015 4.231400 4.024105 11.127836 17 C 6.166742 5.234502 5.155165 4.838884 11.390906 18 C 6.429932 5.897548 5.521067 5.127256 11.275207 19 C 5.686901 5.398749 4.754087 5.073491 11.463658 20 C 4.801852 4.315371 3.553543 4.521867 11.462431 21 C 5.792668 4.353044 3.768611 2.409317 9.945624 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169137 2.303219 7.766135 24 C 9.309885 7.570370 7.251774 1.377656 6.860268 25 C 10.640891 8.983585 8.579218 2.458635 5.385824 26 C 11.817111 10.045026 9.752161 3.743095 4.826384 27 C 13.052004 11.345062 10.983968 4.878479 3.505833 28 C 13.232556 11.694449 11.182899 5.072188 2.591202 29 C 12.202180 10.805754 10.184567 4.219985 3.506254 30 C 10.875090 9.433781 8.845840 2.835835 4.827424 31 C 14.591540 13.099018 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195918 33 H 2.149227 3.226972 2.128932 7.345493 14.520657 34 H 5.902488 4.280711 4.497704 4.100752 11.201966 35 H 7.461631 6.978963 6.604421 5.587443 11.057015 36 H 6.046037 4.896157 4.044031 2.566962 9.704902 37 H 10.040500 8.017498 8.055491 3.346295 7.734353 38 H 11.857099 9.960835 9.809828 4.102908 5.626899 39 H 13.959926 12.182701 11.890827 5.843226 3.488354 40 H 12.521305 11.278899 10.552417 4.848579 3.489118 41 H 10.100297 8.806523 8.111305 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123714 43 H 4.151341 2.778084 2.083249 5.079796 12.381212 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143922 2.696114 1.568245 0.000000 16 C 5.115317 5.056901 3.898079 2.589621 1.478262 17 C 5.832455 5.738401 4.983892 3.819809 2.449376 18 C 6.394711 5.870146 5.300776 4.368356 2.816526 19 C 5.872708 4.960479 4.503156 3.885029 2.437971 20 C 4.941526 3.921285 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594247 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617058 2.687349 23 C 8.502966 8.397656 6.064550 4.789326 4.902380 24 C 8.808651 8.382628 6.024780 4.833239 4.740565 25 C 10.211014 9.655029 7.301657 6.185093 5.972348 26 C 11.292109 10.882314 8.499740 7.339220 7.180908 27 C 12.584742 12.072600 9.697709 8.585133 8.354446 28 C 12.902695 12.175455 9.859667 8.844165 8.507143 29 C 11.977337 11.100032 8.855470 7.920878 7.522312 30 C 10.613429 9.796981 7.528755 6.552886 6.197241 31 C 14.299126 13.510752 11.216148 10.236597 9.862492 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054634 4.431412 34 H 5.195345 5.483972 4.174865 2.766702 2.218418 35 H 7.450250 6.917082 6.345494 5.378436 3.813959 36 H 5.972807 4.902194 2.750792 2.174797 2.208852 37 H 9.268307 9.315183 7.001915 5.728460 5.882162 38 H 11.217546 11.003627 8.618963 7.404100 7.349523 39 H 13.432454 13.013859 10.621761 9.482100 9.286603 40 H 12.407602 11.373431 9.224094 8.393345 7.923975 41 H 9.942220 8.981103 6.797798 5.919261 5.502445 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743267 4.084228 3.662960 2.647669 22 C 3.118375 4.179776 4.712354 4.634714 3.879838 23 C 4.785094 5.671173 6.420939 6.698375 6.157610 24 C 4.861552 5.630313 6.081334 6.237287 5.773996 25 C 6.106584 6.701543 6.967097 7.141651 6.827679 26 C 7.154014 7.720909 8.096410 8.395825 8.117439 27 C 8.358944 8.824557 9.067562 9.361497 9.173710 28 C 8.657195 9.037996 9.059146 9.245283 9.129735 29 C 7.821900 8.191454 8.071210 8.128390 8.010755 30 C 6.520622 6.991278 6.967528 7.001174 6.781854 31 C 10.016603 10.325686 10.263514 10.451453 10.405247 32 H 5.662570 6.310548 6.998012 6.627916 5.797520 33 H 5.513418 6.102372 5.985139 4.898272 3.913950 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477773 4.397461 4.404464 3.726551 2.718501 37 H 5.621056 6.457003 7.293886 7.672465 7.171128 38 H 7.188981 7.816378 8.373341 8.753880 8.425439 39 H 9.205889 9.663623 9.977329 10.338667 10.160365 40 H 8.326094 8.617610 8.320747 8.282751 8.231503 41 H 5.995392 6.455544 6.288921 6.172882 5.936956 42 H 4.304846 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050966 9.478681 10.911472 33 H 5.010435 6.458295 8.786861 8.609062 9.785831 34 H 2.952025 3.072495 4.321416 4.695977 6.030490 35 H 4.931568 5.375929 6.850076 6.427585 7.134227 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148452 6.475073 6.207050 7.351564 43 H 3.058294 4.074052 6.035941 6.088349 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247451 13.643397 12.776006 11.401622 33 H 11.073977 12.194323 12.174846 11.023096 9.775344 34 H 6.935559 8.212491 8.681237 7.985633 6.665610 35 H 8.198834 9.057241 8.981802 8.026113 7.048413 36 H 6.270953 7.330048 7.305117 6.205924 4.916735 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632113 9.740523 9.747869 8.641026 7.374932 43 H 8.488645 9.694632 9.918445 8.981509 7.667492 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461628 4.166459 0.000000 34 H 10.071468 5.609847 6.085950 0.000000 35 H 10.100504 8.019547 6.977657 4.187812 0.000000 36 H 8.619194 6.900443 4.881783 3.961066 5.186518 37 H 6.628317 9.737198 9.759497 5.031799 7.667879 38 H 4.579089 11.772756 11.295622 6.810911 8.526349 39 H 2.673641 14.052285 13.176610 8.979833 9.941884 40 H 2.673776 13.254805 11.196079 8.609052 8.220225 41 H 4.593491 10.782647 8.885072 6.287008 6.419742 42 H 11.050438 5.198708 2.576512 4.789809 6.249698 43 H 11.273961 4.796802 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634298 2.242991 0.000000 39 H 8.333618 4.693493 2.450771 0.000000 40 H 6.514516 6.336643 4.950947 4.298020 0.000000 41 H 4.098019 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882460 10.717463 8.887524 43 H 3.194804 6.906397 8.552381 10.579234 9.395698 41 42 43 41 H 0.000000 42 H 6.536414 0.000000 43 H 7.011057 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405202197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000010 -0.000015 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 827. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1892 22. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 827. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3309 1211. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001046 0.000000119 -0.000000513 2 9 0.000000580 0.000001879 -0.000000491 3 9 0.000001338 -0.000000054 0.000000740 4 8 -0.000000462 0.000000028 -0.000000182 5 1 -0.000000354 0.000000139 -0.000000195 6 7 0.000000887 -0.000000053 0.000000433 7 7 0.000000102 -0.000000191 0.000000036 8 7 0.000000349 -0.000000350 0.000000250 9 7 -0.000000322 -0.000000251 -0.000000146 10 7 -0.000000623 -0.000000706 -0.000000267 11 6 0.000000368 0.000000127 0.000000290 12 6 0.000000945 -0.000000479 0.000000560 13 6 0.000000216 -0.000000724 0.000000461 14 6 0.000000006 -0.000000220 0.000000076 15 6 0.000000534 0.000000314 0.000000093 16 6 0.000000323 0.000000958 -0.000000181 17 6 0.000000833 0.000001408 -0.000000182 18 6 0.000001345 0.000001212 0.000000191 19 6 0.000001547 0.000000718 0.000000415 20 6 0.000000994 0.000000303 0.000000270 21 6 0.000000087 -0.000000273 0.000000205 22 6 -0.000000176 -0.000000109 -0.000000066 23 6 -0.000001117 0.000000032 -0.000000578 24 6 -0.000000710 -0.000000147 -0.000000249 25 6 -0.000000717 -0.000000227 -0.000000241 26 6 -0.000001170 -0.000000139 -0.000000535 27 6 -0.000001148 -0.000000205 -0.000000458 28 6 -0.000000710 -0.000000488 -0.000000171 29 6 -0.000000217 -0.000000501 0.000000103 30 6 -0.000000261 -0.000000453 0.000000049 31 6 -0.000000695 -0.000000367 0.000000085 32 1 0.000000222 0.000000366 -0.000000032 33 1 0.000001230 -0.000000626 0.000000852 34 1 -0.000000097 0.000000923 -0.000000419 35 1 0.000001515 0.000001603 0.000000087 36 1 0.000000346 -0.000000550 0.000000386 37 1 -0.000001592 0.000000140 -0.000000815 38 1 -0.000001561 -0.000000012 -0.000000750 39 1 -0.000001517 -0.000000167 -0.000000674 40 1 0.000000128 -0.000000659 0.000000327 41 1 0.000000095 -0.000000484 0.000000252 42 1 0.000000600 -0.000000830 0.000000620 43 1 -0.000000092 -0.000001003 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000030 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 5.05D-11 DEPred=-1.51D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-9.91833838D-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= 7.02806423D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 -0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 -0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 -0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A26 2.03154 -0.00000 0.00000 0.00000 0.00000 2.03154 A27 2.15130 0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 -0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A31 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A35 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A36 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A37 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 A38 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 A39 2.17186 -0.00000 0.00000 -0.00000 -0.00000 2.17186 A40 2.12748 -0.00000 0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A43 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A44 2.18932 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2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 -0.00000 0.00000 0.00000 0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14014 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 -0.00000 -0.00000 -0.07545 D43 0.10062 0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 0.00000 0.00000 0.00000 0.00000 2.67406 D45 -2.36192 0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 -0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25663 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 -0.00000 0.00000 0.00000 0.00000 2.32271 D52 -0.80443 -0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02925 -0.00000 0.00000 -0.00001 -0.00001 0.02924 D54 3.04149 0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 -0.00001 -0.00001 -2.52228 D56 0.48998 0.00000 0.00000 -0.00000 -0.00000 0.48998 D57 1.18967 -0.00000 0.00000 -0.00001 -0.00001 1.18966 D58 -2.08127 0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.904625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734424 5.275623 7.319849 2 9 0 -1.123708 7.877788 3.771942 3 9 0 3.834772 9.718643 3.963127 4 8 0 3.139274 5.677171 4.877657 5 1 0 3.376045 5.429665 3.957819 6 7 0 5.317174 7.407692 0.969221 7 7 0 4.494003 6.002638 2.518427 8 7 0 4.996589 7.113323 3.109807 9 7 0 2.017303 7.547413 8.471934 10 7 0 -0.449369 9.374770 15.437104 11 6 0 4.706589 6.229369 1.236531 12 6 0 5.477588 7.936968 2.169243 13 6 0 4.934305 7.259641 4.554741 14 6 0 3.530823 6.986902 5.059493 15 6 0 2.381043 8.044355 4.920954 16 6 0 1.044951 7.519999 4.567165 17 6 0 0.091354 8.347389 4.105516 18 6 0 0.283932 9.777851 4.192988 19 6 0 1.559363 10.217595 4.182323 20 6 0 2.589802 9.395660 4.384942 21 6 0 3.040285 7.614705 6.291617 22 6 0 2.291239 6.927542 7.363598 23 6 0 1.091178 5.481711 8.896182 24 6 0 1.333749 6.743507 9.357612 25 6 0 0.942743 7.293561 10.668697 26 6 0 0.246039 6.522709 11.606159 27 6 0 -0.114126 7.052530 12.832171 28 6 0 0.220526 8.374470 13.142552 29 6 0 0.916221 9.154831 12.215208 30 6 0 1.271256 8.614237 10.991311 31 6 0 -0.150217 8.927970 14.412038 32 1 0 4.411142 5.520665 0.476185 33 1 0 5.924894 8.892569 2.399253 34 1 0 0.837906 6.466524 4.696104 35 1 0 -0.579222 10.398166 4.428313 36 1 0 3.647491 8.419843 6.691305 37 1 0 0.581957 4.666751 9.388044 38 1 0 -0.021213 5.496588 11.382678 39 1 0 -0.653640 6.447265 13.551209 40 1 0 1.175418 10.179305 12.456040 41 1 0 1.810087 9.212333 10.267584 42 1 0 5.279398 8.256001 4.811001 43 1 0 5.595632 6.521755 5.015358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951427 5.292619 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125977 4.313444 0.981540 0.000000 6 N 7.596861 7.039971 4.062202 4.797272 4.075818 7 N 5.585470 6.053607 4.041093 2.739923 1.910491 8 N 5.634121 6.203294 2.977527 2.938953 2.485959 9 N 2.562880 5.662599 5.324169 4.204219 5.168005 10 N 9.352100 11.780140 12.252520 11.749575 12.726807 11 C 6.837409 6.567949 4.513250 4.002399 3.132935 12 C 6.900926 6.793324 3.015167 4.232008 3.728546 13 C 4.671338 6.139576 2.757838 2.414668 2.476550 14 C 3.356298 4.910817 2.959191 1.379046 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958761 16 C 3.617993 2.337407 3.603054 2.806886 3.189797 17 C 4.739976 1.344683 3.989209 4.125055 4.395921 18 C 5.670207 2.401868 3.558765 5.043543 5.340712 19 C 5.856433 3.583571 2.339762 4.857475 5.125916 20 C 5.130308 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237225 2.400650 3.214615 22 C 1.743788 5.046268 4.662182 2.909037 3.875535 23 C 1.714952 6.074928 7.057898 4.514582 5.441576 24 C 2.543167 6.206883 6.648836 4.946412 5.920719 25 C 3.989188 7.223350 7.694772 6.401064 7.377734 26 C 4.705632 8.067677 9.028230 7.372821 8.335994 27 C 6.079492 9.153582 10.067864 8.703478 9.673113 28 C 6.767467 9.479557 9.956476 9.170769 10.148324 29 C 6.299385 8.779573 8.771127 8.418774 9.386803 30 C 4.984025 7.641826 7.562189 7.035099 8.002603 31 C 8.196991 10.736025 11.210934 10.596834 11.574255 32 H 7.352592 6.859490 5.487622 4.584222 3.633385 33 H 7.406390 7.252368 2.738013 4.923510 4.573562 34 H 3.017619 2.587213 4.482715 2.439741 2.839418 35 H 6.320949 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619683 3.027360 3.327139 4.060393 37 H 2.444654 6.690341 8.095192 5.282463 6.154373 38 H 4.431440 8.050399 9.367182 7.234403 8.165437 39 H 6.775355 9.894515 11.080572 9.497882 10.454999 40 H 7.123134 9.273431 8.911450 9.030937 9.981062 41 H 4.918592 7.251312 6.640924 6.581445 7.521564 42 H 5.267240 6.497881 2.223771 3.351855 3.512670 43 H 4.666097 6.966666 3.798409 2.601149 2.690282 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197522 6.630582 6.149552 0.000000 10 N 15.698472 14.237289 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200642 14.602473 13 C 3.608941 2.433206 1.453658 4.892455 12.324104 14 C 4.483128 2.890243 2.442484 3.774874 11.368317 15 C 4.964111 3.795437 3.314838 3.603987 10.971356 16 C 5.586564 4.289017 4.231397 4.024108 11.127836 17 C 6.166730 5.234503 5.155161 4.838890 11.390908 18 C 6.429919 5.897549 5.521062 5.127262 11.275209 19 C 5.686891 5.398752 4.754084 5.073495 11.463657 20 C 4.801846 4.315374 3.553541 4.521867 11.462429 21 C 5.792666 4.353047 3.768610 2.409316 9.945624 22 C 7.090478 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169137 2.303219 7.766135 24 C 9.309882 7.570372 7.251774 1.377656 6.860268 25 C 10.640888 8.983587 8.579218 2.458635 5.385824 26 C 11.817109 10.045026 9.752156 3.743095 4.826384 27 C 13.052001 11.345062 10.983964 4.878479 3.505833 28 C 13.232553 11.694452 11.182899 5.072188 2.591202 29 C 12.202176 10.805758 10.184571 4.219985 3.506254 30 C 10.875086 9.433785 8.845844 2.835835 4.827425 31 C 14.591537 13.099020 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128933 7.345487 14.520651 34 H 5.902482 4.280714 4.497703 4.100755 11.201966 35 H 7.461617 6.978964 6.604416 5.587451 11.057019 36 H 6.046034 4.896158 4.044031 2.566961 9.704903 37 H 10.040498 8.017501 8.055492 3.346295 7.734353 38 H 11.857098 9.960833 9.809819 4.102908 5.626899 39 H 13.959923 12.182700 11.890820 5.843226 3.488354 40 H 12.521301 11.278904 10.552424 4.848579 3.489119 41 H 10.100294 8.806530 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123715 43 H 4.151342 2.778080 2.083250 5.079797 12.381216 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719884 4.143915 2.696115 1.568246 0.000000 16 C 5.115314 5.056893 3.898078 2.589621 1.478262 17 C 5.832450 5.738389 4.983891 3.819809 2.449376 18 C 6.394706 5.870133 5.300775 4.368355 2.816526 19 C 5.872706 4.960468 4.503156 3.885030 2.437972 20 C 4.941526 3.921277 3.176177 2.672575 1.468644 21 C 5.499966 4.799819 2.594247 1.467274 1.580481 22 C 6.622863 6.176818 3.871145 2.617057 2.687349 23 C 8.502966 8.397653 6.064550 4.789326 4.902380 24 C 8.808651 8.382625 6.024779 4.833239 4.740566 25 C 10.211014 9.655025 7.301656 6.185093 5.972349 26 C 11.292110 10.882308 8.499730 7.339218 7.180921 27 C 12.584743 12.072594 9.697701 8.585131 8.354457 28 C 12.902695 12.175451 9.859668 8.844164 8.507143 29 C 11.977336 11.100031 8.855479 7.920879 7.522301 30 C 10.613428 9.796980 7.528765 6.552887 6.197228 31 C 14.299126 13.510748 11.216149 10.236596 9.862492 32 H 1.080591 3.137239 4.464567 4.891986 5.499662 33 H 3.151004 1.079890 2.879904 4.054630 4.431402 34 H 5.195344 5.483965 4.174865 2.766702 2.218417 35 H 7.450244 6.917068 6.345494 5.378436 3.813959 36 H 5.972807 4.902190 2.750793 2.174797 2.208852 37 H 9.268308 9.315181 7.001916 5.728461 5.882161 38 H 11.217548 11.003620 8.618946 7.404097 7.349546 39 H 13.432454 13.013851 10.621748 9.482098 9.286620 40 H 12.407600 11.373431 9.224109 8.393347 7.923955 41 H 9.942219 8.981105 6.797817 5.919264 5.502419 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084229 3.662962 2.647668 22 C 3.118377 4.179780 4.712357 4.634717 3.879837 23 C 4.785096 5.671176 6.420942 6.698377 6.157609 24 C 4.861556 5.630319 6.081340 6.237291 5.773996 25 C 6.106588 6.701550 6.967104 7.141656 6.827679 26 C 7.154040 7.720948 8.096449 8.395853 8.117454 27 C 8.358966 8.824590 9.067596 9.361521 9.173721 28 C 8.657197 9.038000 9.059149 9.245285 9.129733 29 C 7.821881 8.191428 8.071181 8.128367 8.010739 30 C 6.520600 6.991249 6.967496 7.001149 6.781836 31 C 10.016604 10.325689 10.263516 10.451453 10.405244 32 H 5.662570 6.310545 6.998009 6.627915 5.797521 33 H 5.513406 6.102355 5.985121 4.898255 3.913937 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718499 37 H 5.621055 6.457003 7.293886 7.672465 7.171126 38 H 7.189027 7.816446 8.373408 8.753927 8.425465 39 H 9.205923 9.663675 9.977382 10.338704 10.160384 40 H 8.326060 8.617561 8.320693 8.282709 8.231476 41 H 5.995348 6.455482 6.288853 6.172828 5.936922 42 H 4.304846 5.236589 5.258579 4.252264 2.951996 43 H 4.680392 5.870079 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010430 6.458289 8.786857 8.609056 9.785825 34 H 2.952025 3.072496 4.321418 4.695980 6.030493 35 H 4.931571 5.375935 6.850082 6.427595 7.134238 36 H 1.084756 2.125643 4.475359 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306987 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351563 43 H 3.058296 4.074053 6.035941 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643398 12.776005 11.401621 33 H 11.073968 12.194314 12.174839 11.023093 9.775341 34 H 6.935584 8.212512 8.681238 7.985615 6.665590 35 H 8.198884 9.057286 8.981810 8.026081 7.048377 36 H 6.270948 7.330044 7.305117 6.205929 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632102 9.740514 9.747869 8.641036 7.374943 43 H 8.488628 9.694619 9.918447 8.981527 7.667511 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461621 4.166458 0.000000 34 H 10.071468 5.609847 6.085940 0.000000 35 H 10.100510 8.019543 6.977638 4.187812 0.000000 36 H 8.619194 6.900443 4.881777 3.961066 5.186520 37 H 6.628318 9.737199 9.759494 5.031798 7.667881 38 H 4.579089 11.772762 11.295610 6.810956 8.526432 39 H 2.673642 14.052290 13.176599 8.979864 9.941951 40 H 2.673776 13.254801 11.196079 8.609021 8.220162 41 H 4.593491 10.782643 8.885073 6.286969 6.419663 42 H 11.050438 5.198708 2.576512 4.789810 6.249700 43 H 11.273964 4.796800 3.545868 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333611 4.693493 2.450771 0.000000 40 H 6.514524 6.336644 4.950947 4.298020 0.000000 41 H 4.098032 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882442 10.717449 8.887540 43 H 3.194807 6.906400 8.552349 10.579211 9.395728 41 42 43 41 H 0.000000 42 H 6.536435 0.000000 43 H 7.011094 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406205250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000045 0.000034 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3207 3080. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2225 2132. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000938 0.000000077 -0.000000476 2 9 0.000000626 0.000001922 -0.000000464 3 9 0.000001309 -0.000000140 0.000000614 4 8 -0.000000394 0.000000004 -0.000000282 5 1 -0.000000414 -0.000000020 -0.000000230 6 7 0.000000873 -0.000000150 0.000000485 7 7 0.000000068 0.000000007 0.000000055 8 7 0.000000460 -0.000000366 0.000000474 9 7 -0.000000184 -0.000000254 -0.000000003 10 7 -0.000000690 -0.000000541 0.000000010 11 6 0.000000360 -0.000000015 0.000000053 12 6 0.000000904 -0.000000400 0.000000627 13 6 0.000000262 -0.000000561 0.000000369 14 6 -0.000000056 -0.000000252 0.000000158 15 6 0.000000608 0.000000385 0.000000157 16 6 0.000000346 0.000000881 -0.000000197 17 6 0.000000701 0.000001298 -0.000000185 18 6 0.000001274 0.000001328 0.000000015 19 6 0.000001399 0.000000856 0.000000360 20 6 0.000001239 0.000000257 0.000000619 21 6 0.000000157 -0.000000182 0.000000079 22 6 -0.000000438 -0.000000106 -0.000000164 23 6 -0.000001131 0.000000044 -0.000000583 24 6 -0.000000830 -0.000000150 -0.000000303 25 6 -0.000000724 -0.000000234 -0.000000257 26 6 -0.000001161 -0.000000145 -0.000000513 27 6 -0.000001177 -0.000000211 -0.000000449 28 6 -0.000000696 -0.000000406 -0.000000174 29 6 -0.000000236 -0.000000517 0.000000123 30 6 -0.000000250 -0.000000437 0.000000051 31 6 -0.000000631 -0.000000602 -0.000000208 32 1 0.000000200 0.000000329 -0.000000046 33 1 0.000001240 -0.000000633 0.000000874 34 1 -0.000000086 0.000000968 -0.000000441 35 1 0.000001535 0.000001539 0.000000134 36 1 0.000000376 -0.000000569 0.000000416 37 1 -0.000001558 0.000000162 -0.000000814 38 1 -0.000001566 0.000000027 -0.000000761 39 1 -0.000001536 -0.000000139 -0.000000681 40 1 0.000000153 -0.000000689 0.000000346 41 1 0.000000126 -0.000000512 0.000000256 42 1 0.000000603 -0.000000845 0.000000626 43 1 -0.000000124 -0.000001005 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000653 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 0.000000030 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -6.82D-12 DEPred=-6.90D-12 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.26616104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39569 0.60431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.700158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734442 5.275619 7.319855 2 9 0 -1.123712 7.877773 3.771953 3 9 0 3.834761 9.718644 3.963118 4 8 0 3.139281 5.677172 4.877658 5 1 0 3.376051 5.429665 3.957820 6 7 0 5.317172 7.407694 0.969218 7 7 0 4.494004 6.002642 2.518427 8 7 0 4.996589 7.113329 3.109804 9 7 0 2.017304 7.547415 8.471934 10 7 0 -0.449373 9.374773 15.437101 11 6 0 4.706589 6.229371 1.236530 12 6 0 5.477586 7.936972 2.169238 13 6 0 4.934305 7.259649 4.554738 14 6 0 3.530825 6.986904 5.059492 15 6 0 2.381041 8.044354 4.920954 16 6 0 1.044950 7.519993 4.567170 17 6 0 0.091349 8.347379 4.105523 18 6 0 0.283922 9.777842 4.192993 19 6 0 1.559352 10.217590 4.182324 20 6 0 2.589794 9.395659 4.384940 21 6 0 3.040288 7.614707 6.291617 22 6 0 2.291245 6.927542 7.363599 23 6 0 1.091194 5.481708 8.896187 24 6 0 1.333754 6.743507 9.357613 25 6 0 0.942744 7.293563 10.668696 26 6 0 0.246008 6.522721 11.606144 27 6 0 -0.114158 7.052542 12.832155 28 6 0 0.220524 8.374471 13.142550 29 6 0 0.916250 9.154822 12.215220 30 6 0 1.271285 8.614227 10.991324 31 6 0 -0.150221 8.927972 14.412036 32 1 0 4.411143 5.520664 0.476185 33 1 0 5.924891 8.892574 2.399247 34 1 0 0.837910 6.466517 4.696111 35 1 0 -0.579233 10.398154 4.428321 36 1 0 3.647492 8.419847 6.691303 37 1 0 0.581980 4.666744 9.388052 38 1 0 -0.021269 5.496610 11.382651 39 1 0 -0.653697 6.447286 13.551182 40 1 0 1.175469 10.179288 12.456062 41 1 0 1.810140 9.212315 10.267607 42 1 0 5.279395 8.256010 4.810996 43 1 0 5.595636 6.521767 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201616 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596861 7.039978 4.062201 4.797272 4.075818 7 N 5.585469 6.053609 4.041090 2.739922 1.910491 8 N 5.634120 6.203297 2.977525 2.938952 2.485960 9 N 2.562880 5.662592 5.324172 4.204219 5.168005 10 N 9.352100 11.780128 12.252523 11.749576 12.726807 11 C 6.837409 6.567954 4.513247 4.002398 3.132935 12 C 6.900926 6.793330 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617995 2.337407 3.603053 2.806887 3.189798 17 C 4.739979 1.344683 3.989208 4.125056 4.395923 18 C 5.670211 2.401868 3.558765 5.043544 5.340713 19 C 5.856436 3.583570 2.339762 4.857475 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074925 7.057901 4.514581 5.441576 24 C 2.543167 6.206875 6.648838 4.946412 5.920719 25 C 3.989188 7.223338 7.694775 6.401064 7.377734 26 C 4.705632 8.067642 9.028229 7.372823 8.335994 27 C 6.079492 9.153550 10.067864 8.703479 9.673113 28 C 6.767466 9.479545 9.956479 9.170769 10.148325 29 C 6.299385 8.779582 8.771134 8.418773 9.386803 30 C 4.984025 7.641838 7.562197 7.035099 8.002603 31 C 8.196991 10.736013 11.210938 10.596834 11.574255 32 H 7.352592 6.859495 5.487618 4.584222 3.633384 33 H 7.406391 7.252376 2.738016 4.923511 4.573563 34 H 3.017622 2.587214 4.482714 2.439741 2.839419 35 H 6.320952 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282462 6.154372 38 H 4.431440 8.050344 9.367177 7.234405 8.165438 39 H 6.775355 9.894470 11.080569 9.497883 10.455000 40 H 7.123134 9.273455 8.911460 9.030937 9.981062 41 H 4.918592 7.251345 6.640936 6.581444 7.521564 42 H 5.267238 6.497881 2.223772 3.351856 3.512670 43 H 4.666093 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149553 0.000000 10 N 15.698474 14.237288 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795436 3.314839 3.603985 10.971353 16 C 5.586569 4.289018 4.231399 4.024103 11.127830 17 C 6.166737 5.234504 5.155163 4.838883 11.390899 18 C 6.429925 5.897550 5.521065 5.127256 11.275200 19 C 5.686895 5.398752 4.754086 5.073491 11.463652 20 C 4.801849 4.315374 3.553542 4.521865 11.462427 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752160 3.743095 4.826384 27 C 13.052002 11.345063 10.983967 4.878479 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805756 10.184570 4.219985 3.506254 30 C 10.875088 9.433784 8.845842 2.835835 4.827425 31 C 14.591538 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902486 4.280714 4.497704 4.100750 11.201960 35 H 7.461624 6.978965 6.604418 5.587444 11.057007 36 H 6.046036 4.896158 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857098 9.960835 9.809825 4.102908 5.626899 39 H 13.959924 12.182702 11.890824 5.843226 3.488354 40 H 12.521303 11.278902 10.552421 4.848579 3.489119 41 H 10.100296 8.806527 8.111309 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123717 43 H 4.151342 2.778081 2.083249 5.079798 12.381218 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696114 1.568245 0.000000 16 C 5.115317 5.056897 3.898079 2.589621 1.478262 17 C 5.832454 5.738395 4.983891 3.819809 2.449376 18 C 6.394710 5.870139 5.300775 4.368356 2.816526 19 C 5.872708 4.960472 4.503156 3.885030 2.437971 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655027 7.301657 6.185093 5.972347 26 C 11.292110 10.882311 8.499737 7.339219 7.180912 27 C 12.584743 12.072598 9.697707 8.585132 8.354448 28 C 12.902695 12.175453 9.859669 8.844165 8.507140 29 C 11.977336 11.100031 8.855475 7.920878 7.522305 30 C 10.613428 9.796981 7.528761 6.552887 6.197233 31 C 14.299126 13.510750 11.216151 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195346 5.483969 4.174865 2.766702 2.218417 35 H 7.450248 6.917074 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003624 8.618957 7.404099 7.349531 39 H 13.432454 13.013855 10.621756 9.482099 9.286608 40 H 12.407601 11.373431 9.224102 8.393346 7.923963 41 H 9.942220 8.981104 6.797807 5.919262 5.502431 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179777 4.712356 4.634716 3.879837 23 C 4.785095 5.671175 6.420941 6.698377 6.157610 24 C 4.861551 5.630313 6.081335 6.237288 5.773995 25 C 6.106582 6.701541 6.967096 7.141651 6.827677 26 C 7.154021 7.720921 8.096422 8.395834 8.117443 27 C 8.358949 8.824565 9.067571 9.361503 9.173712 28 C 8.657191 9.037991 9.059141 9.245280 9.129731 29 C 7.821886 8.191436 8.071191 8.128375 8.010745 30 C 6.520608 6.991260 6.967509 7.001160 6.781844 31 C 10.016598 10.325680 10.263508 10.451448 10.405242 32 H 5.662572 6.310548 6.998012 6.627917 5.797522 33 H 5.513411 6.102362 5.985128 4.898261 3.913942 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672467 7.171128 38 H 7.188997 7.816403 8.373366 8.753898 8.425449 39 H 9.205899 9.663639 9.977346 10.338679 10.160370 40 H 8.326074 8.617582 8.320717 8.282728 8.231488 41 H 5.995369 6.455512 6.288886 6.172855 5.936939 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478682 10.911473 33 H 5.010432 6.458291 8.786858 8.609058 9.785828 34 H 2.952024 3.072494 4.321416 4.695975 6.030487 35 H 4.931570 5.375932 6.850080 6.427588 7.134227 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351564 43 H 3.058295 4.074052 6.035941 6.088350 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643397 12.776006 11.401622 33 H 11.073973 12.194319 12.174843 11.023094 9.775342 34 H 6.935565 8.212495 8.681231 7.985620 6.665596 35 H 8.198851 9.057254 8.981798 8.026092 7.048391 36 H 6.270952 7.330048 7.305118 6.205927 4.916739 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632109 9.740521 9.747871 8.641032 7.374938 43 H 8.488640 9.694629 9.918449 8.981520 7.667503 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071462 5.609849 6.085944 0.000000 35 H 10.100498 8.019547 6.977645 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186520 37 H 6.628317 9.737199 9.759495 5.031798 7.667881 38 H 4.579089 11.772759 11.295616 6.810926 8.526381 39 H 2.673642 14.052287 13.176605 8.979841 9.941906 40 H 2.673776 13.254803 11.196079 8.609033 8.220189 41 H 4.593491 10.782645 8.885072 6.286986 6.419702 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273966 4.796801 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514520 6.336643 4.950947 4.298020 0.000000 41 H 4.098026 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882453 10.717458 8.887533 43 H 3.194804 6.906398 8.552370 10.579227 9.395715 41 42 43 41 H 0.000000 42 H 6.536425 0.000000 43 H 7.011075 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406356663 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000029 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3309 1211. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000134 -0.000000523 2 9 0.000000543 0.000001897 -0.000000496 3 9 0.000001201 -0.000000132 0.000000710 4 8 -0.000000435 0.000000008 -0.000000200 5 1 -0.000000380 0.000000087 -0.000000224 6 7 0.000000892 -0.000000103 0.000000495 7 7 0.000000066 -0.000000089 0.000000070 8 7 0.000000426 -0.000000385 0.000000355 9 7 -0.000000198 -0.000000231 -0.000000068 10 7 -0.000000678 -0.000000555 0.000000014 11 6 0.000000362 0.000000063 0.000000143 12 6 0.000000901 -0.000000408 0.000000605 13 6 0.000000261 -0.000000644 0.000000391 14 6 0.000000050 -0.000000194 0.000000061 15 6 0.000000447 0.000000403 0.000000072 16 6 0.000000408 0.000000879 -0.000000157 17 6 0.000000819 0.000001273 -0.000000152 18 6 0.000001271 0.000001293 0.000000086 19 6 0.000001677 0.000000730 0.000000416 20 6 0.000001170 0.000000320 0.000000403 21 6 0.000000085 -0.000000242 0.000000186 22 6 -0.000000368 -0.000000158 -0.000000101 23 6 -0.000001181 0.000000004 -0.000000606 24 6 -0.000000733 -0.000000147 -0.000000287 25 6 -0.000000711 -0.000000218 -0.000000253 26 6 -0.000001201 -0.000000169 -0.000000438 27 6 -0.000001105 -0.000000068 -0.000000408 28 6 -0.000000719 -0.000000372 -0.000000053 29 6 -0.000000342 -0.000000612 0.000000209 30 6 -0.000000258 -0.000000355 0.000000079 31 6 -0.000000582 -0.000000675 -0.000000458 32 1 0.000000211 0.000000335 -0.000000042 33 1 0.000001236 -0.000000641 0.000000851 34 1 -0.000000095 0.000000978 -0.000000435 35 1 0.000001466 0.000001604 0.000000110 36 1 0.000000376 -0.000000550 0.000000400 37 1 -0.000001575 0.000000150 -0.000000808 38 1 -0.000001523 -0.000000015 -0.000000755 39 1 -0.000001479 -0.000000168 -0.000000688 40 1 0.000000117 -0.000000681 0.000000302 41 1 0.000000083 -0.000000496 0.000000227 42 1 0.000000598 -0.000000850 0.000000626 43 1 -0.000000120 -0.000001003 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000651 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 0.000000045 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -3.00D-11 DEPred=-8.70D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.24859473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29995 0.70005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 -0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 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3.04149 D55 -2.52227 0.00000 -0.00000 0.00000 0.00000 -2.52227 D56 0.48998 0.00000 -0.00000 -0.00000 -0.00000 0.48997 D57 1.18967 0.00000 -0.00000 0.00000 -0.00000 1.18966 D58 -2.08127 -0.00000 -0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 0.00000 -0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 0.00000 -0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 0.00000 -0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 -0.00000 -0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 -0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 -0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 -0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 -0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 -0.00000 0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 -0.00000 0.00000 0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 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-0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-1.699346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734432 5.275620 7.319852 2 9 0 -1.123710 7.877786 3.771948 3 9 0 3.834769 9.718642 3.963122 4 8 0 3.139276 5.677172 4.877656 5 1 0 3.376045 5.429665 3.957818 6 7 0 5.317174 7.407691 0.969219 7 7 0 4.494001 6.002640 2.518426 8 7 0 4.996588 7.113325 3.109806 9 7 0 2.017304 7.547413 8.471934 10 7 0 -0.449373 9.374772 15.437101 11 6 0 4.706588 6.229370 1.236530 12 6 0 5.477588 7.936968 2.169241 13 6 0 4.934305 7.259643 4.554739 14 6 0 3.530823 6.986903 5.059492 15 6 0 2.381043 8.044355 4.920955 16 6 0 1.044951 7.519998 4.567168 17 6 0 0.091353 8.347388 4.105520 18 6 0 0.283929 9.777850 4.192991 19 6 0 1.559361 10.217594 4.182324 20 6 0 2.589800 9.395660 4.384942 21 6 0 3.040287 7.614706 6.291617 22 6 0 2.291242 6.927542 7.363598 23 6 0 1.091185 5.481709 8.896184 24 6 0 1.333751 6.743507 9.357612 25 6 0 0.942743 7.293562 10.668697 26 6 0 0.246031 6.522712 11.606155 27 6 0 -0.114135 7.052533 12.832166 28 6 0 0.220524 8.374470 13.142550 29 6 0 0.916227 9.154829 12.215211 30 6 0 1.271262 8.614234 10.991314 31 6 0 -0.150221 8.927971 14.412037 32 1 0 4.411140 5.520665 0.476184 33 1 0 5.924896 8.892569 2.399250 34 1 0 0.837907 6.466524 4.696108 35 1 0 -0.579224 10.398165 4.428318 36 1 0 3.647493 8.419843 6.691305 37 1 0 0.581967 4.666748 9.388047 38 1 0 -0.021226 5.496593 11.382671 39 1 0 -0.653655 6.447270 13.551202 40 1 0 1.175429 10.179301 12.456044 41 1 0 1.810099 9.212329 10.267589 42 1 0 5.279397 8.256003 4.810999 43 1 0 5.595633 6.521758 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596861 7.039975 4.062200 4.797272 4.075818 7 N 5.585469 6.053607 4.041090 2.739923 1.910491 8 N 5.634120 6.203296 2.977525 2.938952 2.485960 9 N 2.562880 5.662595 5.324172 4.204219 5.168005 10 N 9.352100 11.780131 12.252523 11.749576 12.726808 11 C 6.837409 6.567952 4.513247 4.002398 3.132935 12 C 6.900926 6.793328 3.015167 4.232009 3.728547 13 C 4.671336 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959191 1.379047 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958761 16 C 3.617995 2.337407 3.603053 2.806886 3.189797 17 C 4.739978 1.344683 3.989208 4.125055 4.395922 18 C 5.670211 2.401868 3.558765 5.043544 5.340712 19 C 5.856436 3.583571 2.339762 4.857474 5.125916 20 C 5.130310 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046267 4.662184 2.909037 3.875535 23 C 1.714952 6.074927 7.057900 4.514582 5.441576 24 C 2.543168 6.206879 6.648838 4.946412 5.920719 25 C 3.989188 7.223343 7.694775 6.401064 7.377734 26 C 4.705632 8.067665 9.028232 7.372822 8.335994 27 C 6.079492 9.153570 10.067866 8.703478 9.673113 28 C 6.767467 9.479549 9.956479 9.170769 10.148325 29 C 6.299385 8.779571 8.771131 8.418774 9.386804 30 C 4.984025 7.641825 7.562193 7.035100 8.002603 31 C 8.196991 10.736017 11.210938 10.596834 11.574255 32 H 7.352592 6.859493 5.487618 4.584222 3.633384 33 H 7.406391 7.252374 2.738015 4.923510 4.573563 34 H 3.017621 2.587213 4.482714 2.439740 2.839418 35 H 6.320952 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095195 5.282463 6.154373 38 H 4.431440 8.050382 9.367183 7.234404 8.165438 39 H 6.775355 9.894500 11.080573 9.497882 10.454999 40 H 7.123134 9.273432 8.911455 9.030938 9.981062 41 H 4.918592 7.251316 6.640930 6.581445 7.521565 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964113 3.795436 3.314839 3.603986 10.971354 16 C 5.586568 4.289017 4.231398 4.024105 11.127832 17 C 6.166734 5.234503 5.155162 4.838886 11.390902 18 C 6.429923 5.897549 5.521064 5.127259 11.275204 19 C 5.686893 5.398751 4.754085 5.073493 11.463654 20 C 4.801848 4.315374 3.553542 4.521866 11.462427 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309883 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752158 3.743095 4.826384 27 C 13.052002 11.345062 10.983965 4.878480 3.505833 28 C 13.232554 11.694452 11.182900 5.072188 2.591202 29 C 12.202178 10.805757 10.184571 4.219985 3.506254 30 C 10.875088 9.433785 8.845844 2.835835 4.827424 31 C 14.591538 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345489 14.520654 34 H 5.902485 4.280714 4.497704 4.100751 11.201961 35 H 7.461621 6.978964 6.604417 5.587448 11.057012 36 H 6.046035 4.896158 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809821 4.102908 5.626899 39 H 13.959924 12.182701 11.890821 5.843226 3.488354 40 H 12.521303 11.278904 10.552424 4.848579 3.489119 41 H 10.100295 8.806529 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151342 2.778081 2.083249 5.079797 12.381218 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696115 1.568245 0.000000 16 C 5.115316 5.056896 3.898078 2.589621 1.478262 17 C 5.832452 5.738393 4.983891 3.819809 2.449376 18 C 6.394708 5.870137 5.300775 4.368356 2.816526 19 C 5.872706 4.960471 4.503156 3.885030 2.437971 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655027 7.301657 6.185093 5.972348 26 C 11.292110 10.882310 8.499732 7.339218 7.180918 27 C 12.584743 12.072596 9.697703 8.585132 8.354454 28 C 12.902696 12.175453 9.859669 8.844165 8.507141 29 C 11.977336 11.100032 8.855479 7.920879 7.522301 30 C 10.613428 9.796981 7.528765 6.552887 6.197228 31 C 14.299127 13.510750 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054631 4.431406 34 H 5.195346 5.483968 4.174865 2.766702 2.218417 35 H 7.450246 6.917072 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003621 8.618949 7.404098 7.349542 39 H 13.432454 13.013853 10.621751 9.482098 9.286616 40 H 12.407601 11.373432 9.224109 8.393347 7.923956 41 H 9.942219 8.981106 6.797816 5.919264 5.502421 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647668 22 C 3.118376 4.179779 4.712357 4.634717 3.879837 23 C 4.785096 5.671176 6.420943 6.698378 6.157610 24 C 4.861553 5.630316 6.081338 6.237290 5.773996 25 C 6.106585 6.701545 6.967101 7.141654 6.827678 26 C 7.154033 7.720939 8.096441 8.395848 8.117451 27 C 8.358959 8.824581 9.067588 9.361516 9.173718 28 C 8.657193 9.037994 9.059145 9.245282 9.129732 29 C 7.821879 8.191426 8.071181 8.128367 8.010740 30 C 6.520600 6.991248 6.967497 7.001150 6.781837 31 C 10.016599 10.325683 10.263512 10.451450 10.405243 32 H 5.662571 6.310547 6.998010 6.627916 5.797522 33 H 5.513409 6.102360 5.985126 4.898259 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621056 6.457005 7.293888 7.672467 7.171128 38 H 7.189018 7.816434 8.373397 8.753919 8.425461 39 H 9.205915 9.663663 9.977371 10.338697 10.160380 40 H 8.326061 8.617563 8.320696 8.282712 8.231478 41 H 5.995351 6.455487 6.288859 6.172834 5.936925 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786858 8.609058 9.785827 34 H 2.952024 3.072494 4.321417 4.695977 6.030489 35 H 4.931571 5.375934 6.850083 6.427592 7.134233 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351564 43 H 3.058295 4.074052 6.035940 6.088349 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643398 12.776005 11.401621 33 H 11.073971 12.194317 12.174842 11.023095 9.775343 34 H 6.935577 8.212505 8.681233 7.985613 6.665589 35 H 8.198874 9.057275 8.981803 8.026080 7.048377 36 H 6.270949 7.330045 7.305118 6.205929 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632104 9.740517 9.747871 8.641036 7.374942 43 H 8.488632 9.694622 9.918449 8.981526 7.667510 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071464 5.609849 6.085943 0.000000 35 H 10.100503 8.019544 6.977643 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186521 37 H 6.628317 9.737199 9.759495 5.031798 7.667883 38 H 4.579088 11.772761 11.295613 6.810947 8.526418 39 H 2.673641 14.052289 13.176602 8.979856 9.941937 40 H 2.673776 13.254802 11.196081 8.609021 8.220164 41 H 4.593491 10.782644 8.885075 6.286970 6.419670 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273966 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634291 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514524 6.336644 4.950947 4.298020 0.000000 41 H 4.098031 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882445 10.717452 8.887539 43 H 3.194805 6.906398 8.552355 10.579216 9.395726 41 42 43 41 H 0.000000 42 H 6.536434 0.000000 43 H 7.011090 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406096456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000020 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2106 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2463 1664. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000995 0.000000083 -0.000000504 2 9 0.000000680 0.000001928 -0.000000457 3 9 0.000001425 -0.000000061 0.000000677 4 8 -0.000000429 0.000000015 -0.000000215 5 1 -0.000000383 0.000000063 -0.000000220 6 7 0.000000882 -0.000000117 0.000000449 7 7 0.000000080 -0.000000074 0.000000074 8 7 0.000000397 -0.000000400 0.000000356 9 7 -0.000000294 -0.000000223 -0.000000027 10 7 -0.000000661 -0.000000596 -0.000000073 11 6 0.000000372 0.000000075 0.000000166 12 6 0.000000912 -0.000000424 0.000000609 13 6 0.000000247 -0.000000659 0.000000378 14 6 0.000000042 -0.000000227 0.000000120 15 6 0.000000557 0.000000260 0.000000190 16 6 0.000000309 0.000000898 -0.000000205 17 6 0.000000710 0.000001437 -0.000000225 18 6 0.000001327 0.000001257 0.000000180 19 6 0.000001357 0.000000771 0.000000419 20 6 0.000001063 0.000000292 0.000000344 21 6 0.000000113 -0.000000246 0.000000131 22 6 -0.000000307 -0.000000129 -0.000000119 23 6 -0.000001153 0.000000064 -0.000000570 24 6 -0.000000731 -0.000000169 -0.000000288 25 6 -0.000000721 -0.000000247 -0.000000261 26 6 -0.000001192 -0.000000133 -0.000000532 27 6 -0.000001177 -0.000000246 -0.000000483 28 6 -0.000000690 -0.000000422 -0.000000157 29 6 -0.000000208 -0.000000513 0.000000093 30 6 -0.000000234 -0.000000435 0.000000056 31 6 -0.000000673 -0.000000510 -0.000000103 32 1 0.000000209 0.000000345 -0.000000035 33 1 0.000001246 -0.000000622 0.000000856 34 1 -0.000000090 0.000000939 -0.000000421 35 1 0.000001560 0.000001547 0.000000070 36 1 0.000000359 -0.000000548 0.000000395 37 1 -0.000001562 0.000000158 -0.000000819 38 1 -0.000001563 0.000000018 -0.000000756 39 1 -0.000001534 -0.000000152 -0.000000675 40 1 0.000000151 -0.000000672 0.000000342 41 1 0.000000115 -0.000000504 0.000000259 42 1 0.000000607 -0.000000824 0.000000627 43 1 -0.000000123 -0.000000998 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000020 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 2.41D-11 DEPred=-1.70D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-7.53249589D-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: 0.72798 0.27202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.033421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734433 5.275620 7.319852 2 9 0 -1.123710 7.877782 3.771948 3 9 0 3.834766 9.718643 3.963121 4 8 0 3.139277 5.677172 4.877657 5 1 0 3.376048 5.429665 3.957819 6 7 0 5.317174 7.407692 0.969219 7 7 0 4.494002 6.002641 2.518427 8 7 0 4.996589 7.113326 3.109806 9 7 0 2.017304 7.547414 8.471934 10 7 0 -0.449371 9.374772 15.437102 11 6 0 4.706589 6.229370 1.236530 12 6 0 5.477588 7.936969 2.169240 13 6 0 4.934305 7.259645 4.554739 14 6 0 3.530823 6.986903 5.059492 15 6 0 2.381042 8.044355 4.920954 16 6 0 1.044950 7.519996 4.567168 17 6 0 0.091352 8.347385 4.105520 18 6 0 0.283927 9.777847 4.192991 19 6 0 1.559357 10.217593 4.182324 20 6 0 2.589798 9.395660 4.384941 21 6 0 3.040287 7.614706 6.291617 22 6 0 2.291242 6.927542 7.363598 23 6 0 1.091186 5.481709 8.896184 24 6 0 1.333751 6.743507 9.357612 25 6 0 0.942743 7.293562 10.668697 26 6 0 0.246024 6.522715 11.606152 27 6 0 -0.114142 7.052536 12.832163 28 6 0 0.220525 8.374471 13.142551 29 6 0 0.916234 9.154827 12.215214 30 6 0 1.271269 8.614232 10.991317 31 6 0 -0.150219 8.927971 14.412037 32 1 0 4.411142 5.520664 0.476185 33 1 0 5.924895 8.892571 2.399250 34 1 0 0.837908 6.466522 4.696108 35 1 0 -0.579227 10.398161 4.428318 36 1 0 3.647492 8.419844 6.691304 37 1 0 0.581969 4.666747 9.388048 38 1 0 -0.021239 5.496598 11.382665 39 1 0 -0.653667 6.447275 13.551196 40 1 0 1.175441 10.179297 12.456050 41 1 0 1.810111 9.212325 10.267594 42 1 0 5.279396 8.256006 4.810998 43 1 0 5.595634 6.521761 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596861 7.039976 4.062201 4.797272 4.075818 7 N 5.585469 6.053608 4.041090 2.739922 1.910491 8 N 5.634121 6.203296 2.977526 2.938952 2.485960 9 N 2.562880 5.662595 5.324171 4.204219 5.168005 10 N 9.352100 11.780132 12.252523 11.749576 12.726807 11 C 6.837409 6.567952 4.513248 4.002398 3.132935 12 C 6.900927 6.793329 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476551 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958762 16 C 3.617994 2.337407 3.603053 2.806887 3.189798 17 C 4.739978 1.344683 3.989208 4.125056 4.395923 18 C 5.670210 2.401868 3.558765 5.043544 5.340713 19 C 5.856435 3.583570 2.339762 4.857475 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046267 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057900 4.514582 5.441576 24 C 2.543167 6.206878 6.648838 4.946412 5.920719 25 C 3.989188 7.223343 7.694775 6.401064 7.377734 26 C 4.705632 8.067659 9.028231 7.372822 8.335994 27 C 6.079492 9.153565 10.067865 8.703478 9.673113 28 C 6.767467 9.479549 9.956478 9.170769 10.148325 29 C 6.299385 8.779576 8.771132 8.418774 9.386803 30 C 4.984025 7.641830 7.562194 7.035099 8.002603 31 C 8.196991 10.736017 11.210937 10.596834 11.574255 32 H 7.352592 6.859493 5.487619 4.584222 3.633384 33 H 7.406391 7.252374 2.738015 4.923511 4.573563 34 H 3.017621 2.587214 4.482714 2.439741 2.839419 35 H 6.320951 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027364 3.327139 4.060394 37 H 2.444654 6.690341 8.095194 5.282463 6.154372 38 H 4.431440 8.050372 9.367181 7.234404 8.165438 39 H 6.775355 9.894492 11.080572 9.497883 10.454999 40 H 7.123134 9.273440 8.911456 9.030937 9.981062 41 H 4.918592 7.251326 6.640931 6.581445 7.521565 42 H 5.267239 6.497880 2.223772 3.351856 3.512670 43 H 4.666095 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698473 14.237288 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602475 13 C 3.608941 2.433206 1.453658 4.892456 12.324104 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964113 3.795436 3.314839 3.603986 10.971354 16 C 5.586568 4.289017 4.231398 4.024105 11.127832 17 C 6.166735 5.234503 5.155162 4.838886 11.390902 18 C 6.429924 5.897550 5.521064 5.127258 11.275204 19 C 5.686895 5.398751 4.754085 5.073493 11.463654 20 C 4.801849 4.315374 3.553542 4.521866 11.462427 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309883 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752158 3.743095 4.826384 27 C 13.052002 11.345062 10.983966 4.878479 3.505833 28 C 13.232554 11.694451 11.182899 5.072188 2.591202 29 C 12.202178 10.805757 10.184570 4.219985 3.506254 30 C 10.875087 9.433784 8.845844 2.835835 4.827424 31 C 14.591538 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345489 14.520653 34 H 5.902485 4.280714 4.497704 4.100751 11.201962 35 H 7.461623 6.978964 6.604418 5.587447 11.057012 36 H 6.046036 4.896158 4.044031 2.566962 9.704903 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809822 4.102908 5.626898 39 H 13.959924 12.182701 11.890822 5.843226 3.488354 40 H 12.521303 11.278903 10.552423 4.848579 3.489119 41 H 10.100295 8.806528 8.111311 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123716 43 H 4.151342 2.778081 2.083249 5.079797 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696114 1.568245 0.000000 16 C 5.115317 5.056896 3.898078 2.589621 1.478262 17 C 5.832453 5.738393 4.983891 3.819809 2.449376 18 C 6.394709 5.870138 5.300775 4.368356 2.816526 19 C 5.872707 4.960472 4.503156 3.885030 2.437971 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655027 7.301657 6.185093 5.972348 26 C 11.292110 10.882310 8.499733 7.339219 7.180916 27 C 12.584743 12.072596 9.697704 8.585132 8.354452 28 C 12.902695 12.175453 9.859668 8.844165 8.507141 29 C 11.977336 11.100032 8.855477 7.920879 7.522302 30 C 10.613428 9.796981 7.528763 6.552887 6.197230 31 C 14.299126 13.510750 11.216150 10.236596 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195346 5.483968 4.174865 2.766702 2.218417 35 H 7.450247 6.917073 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003622 8.618951 7.404098 7.349539 39 H 13.432454 13.013854 10.621752 9.482098 9.286614 40 H 12.407601 11.373431 9.224106 8.393346 7.923958 41 H 9.942219 8.981105 6.797813 5.919263 5.502424 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634716 3.879837 23 C 4.785095 5.671175 6.420942 6.698377 6.157610 24 C 4.861553 5.630316 6.081337 6.237289 5.773995 25 C 6.106584 6.701545 6.967099 7.141653 6.827678 26 C 7.154030 7.720934 8.096436 8.395844 8.117449 27 C 8.358957 8.824577 9.067584 9.361512 9.173717 28 C 8.657193 9.037994 9.059144 9.245282 9.129732 29 C 7.821882 8.191430 8.071184 8.128370 8.010742 30 C 6.520603 6.991253 6.967501 7.001153 6.781840 31 C 10.016600 10.325683 10.263511 10.451450 10.405243 32 H 5.662572 6.310547 6.998011 6.627917 5.797522 33 H 5.513410 6.102361 5.985127 4.898260 3.913942 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672466 7.171127 38 H 7.189013 7.816425 8.373388 8.753913 8.425458 39 H 9.205911 9.663657 9.977364 10.338692 10.160377 40 H 8.326065 8.617570 8.320703 8.282717 8.231481 41 H 5.995357 6.455495 6.288867 6.172840 5.936929 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458291 8.786858 8.609058 9.785827 34 H 2.952025 3.072495 4.321417 4.695977 6.030489 35 H 4.931570 5.375933 6.850081 6.427591 7.134231 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351564 43 H 3.058295 4.074052 6.035941 6.088349 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643398 12.776005 11.401621 33 H 11.073971 12.194317 12.174842 11.023094 9.775343 34 H 6.935574 8.212503 8.681233 7.985616 6.665592 35 H 8.198868 9.057270 8.981803 8.026084 7.048382 36 H 6.270950 7.330046 7.305117 6.205928 4.916740 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632106 9.740517 9.747870 8.641034 7.374941 43 H 8.488634 9.694624 9.918448 8.981523 7.667507 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071464 5.609849 6.085944 0.000000 35 H 10.100503 8.019545 6.977644 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186521 37 H 6.628317 9.737199 9.759495 5.031798 7.667881 38 H 4.579088 11.772761 11.295614 6.810941 8.526407 39 H 2.673641 14.052289 13.176603 8.979852 9.941929 40 H 2.673776 13.254802 11.196080 8.609026 8.220173 41 H 4.593491 10.782644 8.885074 6.286976 6.419680 42 H 11.050439 5.198708 2.576512 4.789809 6.249699 43 H 11.273964 4.796801 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514522 6.336644 4.950947 4.298020 0.000000 41 H 4.098029 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882447 10.717453 8.887537 43 H 3.194805 6.906399 8.552359 10.579219 9.395722 41 42 43 41 H 0.000000 42 H 6.536431 0.000000 43 H 7.011085 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406131156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000005 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 799. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 799. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2002 760. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000999 0.000000076 -0.000000509 2 9 0.000000722 0.000001930 -0.000000439 3 9 0.000001469 -0.000000069 0.000000611 4 8 -0.000000446 0.000000025 -0.000000219 5 1 -0.000000386 0.000000096 -0.000000215 6 7 0.000000878 -0.000000133 0.000000445 7 7 0.000000078 -0.000000063 0.000000066 8 7 0.000000406 -0.000000417 0.000000376 9 7 -0.000000268 -0.000000236 0.000000008 10 7 -0.000000668 -0.000000589 -0.000000067 11 6 0.000000365 0.000000081 0.000000146 12 6 0.000000909 -0.000000417 0.000000615 13 6 0.000000252 -0.000000651 0.000000370 14 6 0.000000075 -0.000000257 0.000000126 15 6 0.000000570 0.000000156 0.000000198 16 6 0.000000269 0.000000896 -0.000000241 17 6 0.000000660 0.000001526 -0.000000244 18 6 0.000001315 0.000001179 0.000000131 19 6 0.000001247 0.000000843 0.000000382 20 6 0.000001110 0.000000334 0.000000501 21 6 0.000000133 -0.000000229 0.000000130 22 6 -0.000000345 -0.000000134 -0.000000138 23 6 -0.000001149 0.000000078 -0.000000571 24 6 -0.000000742 -0.000000167 -0.000000296 25 6 -0.000000722 -0.000000249 -0.000000263 26 6 -0.000001145 -0.000000144 -0.000000509 27 6 -0.000001137 -0.000000237 -0.000000462 28 6 -0.000000699 -0.000000415 -0.000000143 29 6 -0.000000260 -0.000000510 0.000000094 30 6 -0.000000273 -0.000000424 0.000000039 31 6 -0.000000660 -0.000000531 -0.000000137 32 1 0.000000209 0.000000344 -0.000000036 33 1 0.000001251 -0.000000622 0.000000857 34 1 -0.000000084 0.000000925 -0.000000419 35 1 0.000001593 0.000001528 0.000000087 36 1 0.000000373 -0.000000537 0.000000398 37 1 -0.000001558 0.000000163 -0.000000823 38 1 -0.000001526 0.000000006 -0.000000740 39 1 -0.000001499 -0.000000164 -0.000000661 40 1 0.000000116 -0.000000661 0.000000325 41 1 0.000000084 -0.000000494 0.000000244 42 1 0.000000605 -0.000000832 0.000000635 43 1 -0.000000122 -0.000001002 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000041 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.82D-12 DEPred=-2.03D-12 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.22703880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28899 0.71101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.674182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734436 5.275619 7.319853 2 9 0 -1.123710 7.877787 3.771953 3 9 0 3.834769 9.718643 3.963123 4 8 0 3.139277 5.677171 4.877656 5 1 0 3.376046 5.429664 3.957818 6 7 0 5.317172 7.407692 0.969218 7 7 0 4.494000 6.002640 2.518425 8 7 0 4.996588 7.113325 3.109804 9 7 0 2.017305 7.547413 8.471934 10 7 0 -0.449377 9.374774 15.437098 11 6 0 4.706586 6.229370 1.236528 12 6 0 5.477587 7.936968 2.169239 13 6 0 4.934305 7.259643 4.554738 14 6 0 3.530824 6.986902 5.059492 15 6 0 2.381044 8.044355 4.920956 16 6 0 1.044951 7.519998 4.567170 17 6 0 0.091353 8.347388 4.105524 18 6 0 0.283930 9.777850 4.192997 19 6 0 1.559361 10.217595 4.182328 20 6 0 2.589801 9.395660 4.384944 21 6 0 3.040289 7.614704 6.291618 22 6 0 2.291244 6.927541 7.363599 23 6 0 1.091188 5.481708 8.896185 24 6 0 1.333753 6.743506 9.357612 25 6 0 0.942743 7.293561 10.668696 26 6 0 0.246030 6.522712 11.606154 27 6 0 -0.114138 7.052534 12.832165 28 6 0 0.220522 8.374472 13.142548 29 6 0 0.916226 9.154829 12.215209 30 6 0 1.271263 8.614234 10.991313 31 6 0 -0.150224 8.927973 14.412034 32 1 0 4.411137 5.520666 0.476182 33 1 0 5.924896 8.892569 2.399249 34 1 0 0.837908 6.466523 4.696110 35 1 0 -0.579223 10.398165 4.428325 36 1 0 3.647495 8.419842 6.691305 37 1 0 0.581971 4.666746 9.388048 38 1 0 -0.021228 5.496593 11.382670 39 1 0 -0.653659 6.447272 13.551199 40 1 0 1.175428 10.179302 12.456043 41 1 0 1.810101 9.212328 10.267589 42 1 0 5.279398 8.256003 4.810997 43 1 0 5.595634 6.521758 5.015354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596862 7.039977 4.062201 4.797272 4.075818 7 N 5.585469 6.053608 4.041090 2.739922 1.910491 8 N 5.634120 6.203296 2.977526 2.938952 2.485960 9 N 2.562880 5.662592 5.324171 4.204220 5.168006 10 N 9.352100 11.780124 12.252521 11.749576 12.726808 11 C 6.837409 6.567953 4.513248 4.002398 3.132935 12 C 6.900927 6.793329 3.015168 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476551 14 C 3.356298 4.910817 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617996 2.337407 3.603054 2.806887 3.189798 17 C 4.739980 1.344683 3.989208 4.125056 4.395923 18 C 5.670211 2.401868 3.558765 5.043544 5.340713 19 C 5.856436 3.583570 2.339762 4.857475 5.125917 20 C 5.130311 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057900 4.514582 5.441576 24 C 2.543167 6.206876 6.648838 4.946413 5.920720 25 C 3.989188 7.223339 7.694774 6.401065 7.377734 26 C 4.705632 8.067659 9.028231 7.372822 8.335994 27 C 6.079492 9.153563 10.067865 8.703479 9.673113 28 C 6.767467 9.479542 9.956477 9.170770 10.148325 29 C 6.299385 8.779565 8.771129 8.418774 9.386804 30 C 4.984025 7.641820 7.562192 7.035100 8.002603 31 C 8.196991 10.736009 11.210936 10.596834 11.574255 32 H 7.352592 6.859493 5.487619 4.584222 3.633384 33 H 7.406391 7.252375 2.738016 4.923511 4.573563 34 H 3.017623 2.587214 4.482714 2.439741 2.839418 35 H 6.320952 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027364 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154373 38 H 4.431440 8.050376 9.367182 7.234404 8.165438 39 H 6.775355 9.894493 11.080572 9.497883 10.455000 40 H 7.123134 9.273426 8.911453 9.030938 9.981062 41 H 4.918592 7.251312 6.640928 6.581445 7.521565 42 H 5.267239 6.497880 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149553 0.000000 10 N 15.698473 14.237288 13.665097 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324106 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964113 3.795436 3.314839 3.603985 10.971351 16 C 5.586568 4.289017 4.231398 4.024103 11.127828 17 C 6.166736 5.234503 5.155162 4.838883 11.390895 18 C 6.429925 5.897549 5.521064 5.127255 11.275195 19 C 5.686895 5.398752 4.754086 5.073490 11.463648 20 C 4.801849 4.315373 3.553542 4.521865 11.462424 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579219 2.458635 5.385824 26 C 11.817110 10.045026 9.752158 3.743095 4.826384 27 C 13.052002 11.345062 10.983966 4.878479 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805757 10.184571 4.219985 3.506254 30 C 10.875087 9.433785 8.845844 2.835835 4.827424 31 C 14.591538 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902485 4.280713 4.497704 4.100750 11.201958 35 H 7.461623 6.978964 6.604418 5.587443 11.057002 36 H 6.046036 4.896157 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809822 4.102908 5.626899 39 H 13.959924 12.182701 11.890822 5.843226 3.488354 40 H 12.521302 11.278904 10.552424 4.848579 3.489119 41 H 10.100295 8.806529 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123718 43 H 4.151342 2.778081 2.083249 5.079798 12.381220 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696114 1.568245 0.000000 16 C 5.115317 5.056896 3.898078 2.589621 1.478262 17 C 5.832453 5.738394 4.983891 3.819809 2.449376 18 C 6.394709 5.870138 5.300775 4.368356 2.816526 19 C 5.872708 4.960472 4.503156 3.885030 2.437972 20 C 4.941527 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655027 7.301658 6.185093 5.972346 26 C 11.292110 10.882310 8.499733 7.339219 7.180916 27 C 12.584743 12.072597 9.697704 8.585132 8.354452 28 C 12.902695 12.175453 9.859670 8.844165 8.507139 29 C 11.977336 11.100032 8.855479 7.920879 7.522299 30 C 10.613428 9.796982 7.528765 6.552887 6.197227 31 C 14.299126 13.510750 11.216151 10.236597 9.862488 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195346 5.483968 4.174865 2.766702 2.218418 35 H 7.450247 6.917074 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003622 8.618951 7.404098 7.349540 39 H 13.432454 13.013854 10.621752 9.482098 9.286614 40 H 12.407600 11.373432 9.224109 8.393347 7.923954 41 H 9.942219 8.981106 6.797816 5.919263 5.502420 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634716 3.879837 23 C 4.785095 5.671175 6.420941 6.698377 6.157610 24 C 4.861552 5.630313 6.081335 6.237288 5.773995 25 C 6.106582 6.701541 6.967095 7.141650 6.827676 26 C 7.154030 7.720934 8.096435 8.395843 8.117449 27 C 8.358956 8.824576 9.067581 9.361510 9.173716 28 C 8.657189 9.037989 9.059138 9.245277 9.129729 29 C 7.821876 8.191421 8.071174 8.128362 8.010737 30 C 6.520597 6.991244 6.967492 7.001146 6.781835 31 C 10.016595 10.325677 10.263504 10.451444 10.405240 32 H 5.662572 6.310547 6.998012 6.627917 5.797522 33 H 5.513410 6.102362 5.985128 4.898261 3.913942 34 H 1.081343 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404464 3.726552 2.718500 37 H 5.621056 6.457004 7.293886 7.672466 7.171127 38 H 7.189015 7.816429 8.373391 8.753915 8.425459 39 H 9.205911 9.663657 9.977364 10.338691 10.160377 40 H 8.326057 8.617558 8.320689 8.282706 8.231475 41 H 5.995349 6.455483 6.288854 6.172830 5.936923 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911473 33 H 5.010432 6.458292 8.786858 8.609058 9.785828 34 H 2.952025 3.072494 4.321417 4.695976 6.030487 35 H 4.931570 5.375932 6.850080 6.427588 7.134226 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351565 43 H 3.058295 4.074053 6.035941 6.088350 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643397 12.776005 11.401621 33 H 11.073971 12.194318 12.174843 11.023095 9.775344 34 H 6.935574 8.212502 8.681230 7.985611 6.665587 35 H 8.198866 9.057266 8.981794 8.026071 7.048370 36 H 6.270950 7.330046 7.305118 6.205929 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632105 9.740518 9.747872 8.641036 7.374943 43 H 8.488634 9.694624 9.918451 8.981528 7.667512 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071461 5.609848 6.085944 0.000000 35 H 10.100493 8.019546 6.977645 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186520 37 H 6.628318 9.737199 9.759495 5.031798 7.667881 38 H 4.579089 11.772761 11.295614 6.810944 8.526411 39 H 2.673642 14.052289 13.176603 8.979853 9.941928 40 H 2.673776 13.254801 11.196081 8.609019 8.220156 41 H 4.593491 10.782643 8.885075 6.286969 6.419664 42 H 11.050441 5.198708 2.576512 4.789809 6.249699 43 H 11.273968 4.796801 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634291 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514524 6.336644 4.950947 4.298020 0.000000 41 H 4.098031 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882446 10.717453 8.887540 43 H 3.194805 6.906399 8.552357 10.579219 9.395728 41 42 43 41 H 0.000000 42 H 6.536434 0.000000 43 H 7.011091 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406706444 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1946. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3046 3003. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001020 0.000000078 -0.000000518 2 9 0.000000812 0.000001932 -0.000000430 3 9 0.000001518 -0.000000055 0.000000620 4 8 -0.000000446 0.000000023 -0.000000207 5 1 -0.000000379 0.000000099 -0.000000215 6 7 0.000000892 -0.000000137 0.000000457 7 7 0.000000103 -0.000000077 0.000000077 8 7 0.000000383 -0.000000423 0.000000372 9 7 -0.000000245 -0.000000224 0.000000026 10 7 -0.000000655 -0.000000563 0.000000058 11 6 0.000000400 0.000000067 0.000000154 12 6 0.000000865 -0.000000383 0.000000598 13 6 0.000000255 -0.000000645 0.000000348 14 6 0.000000129 -0.000000304 0.000000118 15 6 0.000000608 0.000000107 0.000000260 16 6 0.000000165 0.000000898 -0.000000277 17 6 0.000000588 0.000001599 -0.000000266 18 6 0.000001352 0.000001135 0.000000121 19 6 0.000001190 0.000000780 0.000000388 20 6 0.000001073 0.000000449 0.000000464 21 6 0.000000121 -0.000000217 0.000000139 22 6 -0.000000372 -0.000000156 -0.000000122 23 6 -0.000001160 0.000000078 -0.000000584 24 6 -0.000000743 -0.000000180 -0.000000326 25 6 -0.000000730 -0.000000245 -0.000000274 26 6 -0.000001262 -0.000000113 -0.000000518 27 6 -0.000001191 -0.000000089 -0.000000458 28 6 -0.000000713 -0.000000382 -0.000000047 29 6 -0.000000226 -0.000000610 0.000000231 30 6 -0.000000194 -0.000000418 0.000000096 31 6 -0.000000601 -0.000000654 -0.000000456 32 1 0.000000222 0.000000333 -0.000000035 33 1 0.000001240 -0.000000618 0.000000855 34 1 -0.000000073 0.000000887 -0.000000408 35 1 0.000001603 0.000001520 0.000000076 36 1 0.000000380 -0.000000512 0.000000400 37 1 -0.000001553 0.000000166 -0.000000825 38 1 -0.000001596 0.000000023 -0.000000778 39 1 -0.000001549 -0.000000143 -0.000000709 40 1 0.000000188 -0.000000701 0.000000340 41 1 0.000000146 -0.000000514 0.000000262 42 1 0.000000602 -0.000000817 0.000000640 43 1 -0.000000129 -0.000000995 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000086 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 0.00D+00 DEPred=-4.67D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.94950693D-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: 0.36538 0.63462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 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0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.043765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734414 5.275627 7.319846 2 9 0 -1.123709 7.877774 3.771926 3 9 0 3.834762 9.718646 3.963121 4 8 0 3.139277 5.677173 4.877659 5 1 0 3.376051 5.429665 3.957823 6 7 0 5.317184 7.407690 0.969226 7 7 0 4.494011 6.002639 2.518434 8 7 0 4.996592 7.113327 3.109812 9 7 0 2.017298 7.547416 8.471934 10 7 0 -0.449345 9.374764 15.437115 11 6 0 4.706601 6.229367 1.236537 12 6 0 5.477592 7.936970 2.169247 13 6 0 4.934303 7.259650 4.554745 14 6 0 3.530820 6.986906 5.059494 15 6 0 2.381037 8.044355 4.920949 16 6 0 1.044948 7.519994 4.567156 17 6 0 0.091350 8.347380 4.105503 18 6 0 0.283921 9.777842 4.192976 19 6 0 1.559351 10.217591 4.182315 20 6 0 2.589793 9.395660 4.384937 21 6 0 3.040278 7.614710 6.291615 22 6 0 2.291231 6.927546 7.363596 23 6 0 1.091170 5.481715 8.896179 24 6 0 1.333743 6.743510 9.357611 25 6 0 0.942741 7.293563 10.668698 26 6 0 0.246022 6.522716 11.606154 27 6 0 -0.114137 7.052535 12.832168 28 6 0 0.220537 8.374467 13.142558 29 6 0 0.916245 9.154823 12.215221 30 6 0 1.271273 8.614231 10.991321 31 6 0 -0.150200 8.927965 14.412047 32 1 0 4.411159 5.520659 0.476192 33 1 0 5.924895 8.892574 2.399255 34 1 0 0.837908 6.466518 4.696096 35 1 0 -0.579235 10.398154 4.428298 36 1 0 3.647479 8.419850 6.691303 37 1 0 0.581949 4.666754 9.388041 38 1 0 -0.021246 5.496601 11.382665 39 1 0 -0.653662 6.447274 13.551201 40 1 0 1.175458 10.179292 12.456059 41 1 0 1.810116 9.212323 10.267598 42 1 0 5.279391 8.256011 4.811003 43 1 0 5.595632 6.521768 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246692 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845902 4.923245 4.201617 0.000000 5 H 3.744583 5.125976 4.313445 0.981540 0.000000 6 N 7.596862 7.039971 4.062204 4.797271 4.075817 7 N 5.585471 6.053606 4.041094 2.739923 1.910491 8 N 5.634123 6.203294 2.977528 2.938952 2.485959 9 N 2.562880 5.662609 5.324172 4.204219 5.168005 10 N 9.352100 11.780169 12.252525 11.749575 12.726807 11 C 6.837409 6.567949 4.513251 4.002398 3.132935 12 C 6.900928 6.793324 3.015169 4.232008 3.728546 13 C 4.671340 6.139576 2.757839 2.414668 2.476551 14 C 3.356299 4.910817 2.959192 1.379047 1.913800 15 C 3.720038 3.692052 2.415368 2.486031 2.958761 16 C 3.617989 2.337407 3.603053 2.806886 3.189796 17 C 4.739970 1.344683 3.989208 4.125056 4.395922 18 C 5.670202 2.401867 3.558765 5.043544 5.340713 19 C 5.856429 3.583570 2.339762 4.857475 5.125917 20 C 5.130306 4.058307 1.353587 3.791023 4.065679 21 C 2.869468 4.874097 3.237227 2.400650 3.214616 22 C 1.743788 5.046270 4.662183 2.909037 3.875535 23 C 1.714952 6.074929 7.057900 4.514582 5.441577 24 C 2.543167 6.206891 6.648838 4.946412 5.920720 25 C 3.989188 7.223364 7.694776 6.401064 7.377734 26 C 4.705632 8.067681 9.028232 7.372822 8.335995 27 C 6.079493 9.153592 10.067867 8.703478 9.673113 28 C 6.767467 9.479581 9.956480 9.170769 10.148324 29 C 6.299385 8.779607 8.771133 8.418773 9.386803 30 C 4.984025 7.641857 7.562195 7.035098 8.002603 31 C 8.196991 10.736052 11.210939 10.596833 11.574254 32 H 7.352592 6.859491 5.487623 4.584221 3.633384 33 H 7.406392 7.252369 2.738015 4.923510 4.573562 34 H 3.017617 2.587213 4.482714 2.439740 2.839416 35 H 6.320941 2.660751 4.490154 6.026352 6.368007 36 H 3.733768 5.619684 3.027363 3.327139 4.060394 37 H 2.444654 6.690342 8.095194 5.282464 6.154374 38 H 4.431440 8.050389 9.367182 7.234405 8.165439 39 H 6.775356 9.894519 11.080573 9.497883 10.455000 40 H 7.123134 9.273474 8.911458 9.030936 9.981061 41 H 4.918592 7.251352 6.640932 6.581444 7.521564 42 H 5.267243 6.497880 2.223772 3.351856 3.512670 43 H 4.666101 6.966666 3.798410 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197523 6.630581 6.149551 0.000000 10 N 15.698473 14.237286 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200642 14.602471 13 C 3.608941 2.433206 1.453658 4.892453 12.324097 14 C 4.483129 2.890243 2.442484 3.774873 11.368316 15 C 4.964113 3.795437 3.314839 3.603990 10.971362 16 C 5.586565 4.289017 4.231397 4.024115 11.127852 17 C 6.166732 5.234503 5.155161 4.838898 11.390930 18 C 6.429923 5.897551 5.521064 5.127268 11.275230 19 C 5.686896 5.398754 4.754087 5.073498 11.463671 20 C 4.801850 4.315376 3.553543 4.521869 11.462436 21 C 5.792667 4.353046 3.768610 2.409316 9.945623 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309883 7.570372 7.251773 1.377656 6.860268 25 C 10.640889 8.983586 8.579216 2.458635 5.385824 26 C 11.817110 10.045026 9.752157 3.743095 4.826384 27 C 13.052002 11.345061 10.983963 4.878479 3.505833 28 C 13.232553 11.694450 11.182896 5.072188 2.591202 29 C 12.202177 10.805755 10.184567 4.219985 3.506254 30 C 10.875087 9.433783 8.845840 2.835835 4.827424 31 C 14.591537 13.099018 12.550813 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128933 7.345488 14.520648 34 H 5.902480 4.280711 4.497701 4.100763 11.201983 35 H 7.461622 6.978965 6.604418 5.587457 11.057045 36 H 6.046036 4.896158 4.044031 2.566959 9.704898 37 H 10.040499 8.017501 8.055492 3.346295 7.734353 38 H 11.857099 9.960834 9.809821 4.102908 5.626898 39 H 13.959924 12.182700 11.890820 5.843226 3.488354 40 H 12.521301 11.278901 10.552418 4.848579 3.489118 41 H 10.100294 8.806527 8.111308 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123707 43 H 4.151342 2.778081 2.083249 5.079792 12.381203 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719886 4.143917 2.696114 1.568245 0.000000 16 C 5.115315 5.056893 3.898078 2.589621 1.478262 17 C 5.832451 5.738390 4.983891 3.819809 2.449376 18 C 6.394710 5.870136 5.300775 4.368356 2.816526 19 C 5.872710 4.960472 4.503157 3.885030 2.437972 20 C 4.941530 3.921281 3.176178 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617058 2.687349 23 C 8.502967 8.397654 6.064551 4.789327 4.902380 24 C 8.808652 8.382625 6.024778 4.833239 4.740568 25 C 10.211014 9.655025 7.301653 6.185092 5.972353 26 C 11.292111 10.882309 8.499730 7.339218 7.180921 27 C 12.584744 12.072595 9.697699 8.585131 8.354458 28 C 12.902696 12.175450 9.859662 8.844164 8.507149 29 C 11.977336 11.100029 8.855470 7.920877 7.522310 30 C 10.613428 9.796978 7.528757 6.552886 6.197237 31 C 14.299126 13.510747 11.216143 10.236595 9.862498 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054631 4.431404 34 H 5.195342 5.483964 4.174864 2.766702 2.218418 35 H 7.450248 6.917072 6.345494 5.378436 3.813959 36 H 5.972808 4.902191 2.750793 2.174797 2.208852 37 H 9.268308 9.315182 7.001917 5.728461 5.882160 38 H 11.217548 11.003622 8.618950 7.404099 7.349543 39 H 13.432455 13.013852 10.621748 9.482098 9.286620 40 H 12.407600 11.373428 9.224098 8.393345 7.923967 41 H 9.942219 8.981102 6.797806 5.919262 5.502431 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084229 3.662961 2.647668 22 C 3.118379 4.179781 4.712357 4.634716 3.879837 23 C 4.785097 5.671177 6.420941 6.698376 6.157609 24 C 4.861561 5.630326 6.081344 6.237293 5.773998 25 C 6.106597 6.701561 6.967113 7.141661 6.827683 26 C 7.154043 7.720950 8.096449 8.395851 8.117453 27 C 8.358972 8.824597 9.067601 9.361522 9.173722 28 C 8.657210 9.038018 9.059166 9.245295 9.129739 29 C 7.821900 8.191455 8.071208 8.128385 8.010750 30 C 6.520619 6.991274 6.967521 7.001166 6.781846 31 C 10.016618 10.325709 10.263536 10.451465 10.405251 32 H 5.662570 6.310546 6.998013 6.627920 5.797525 33 H 5.513407 6.102357 5.985125 4.898259 3.913941 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477774 4.397462 4.404464 3.726551 2.718499 37 H 5.621056 6.457004 7.293884 7.672463 7.171126 38 H 7.189022 7.816437 8.373397 8.753918 8.425460 39 H 9.205925 9.663677 9.977381 10.338701 10.160383 40 H 8.326084 8.617596 8.320729 8.282734 8.231490 41 H 5.995373 6.455516 6.288888 6.172853 5.936936 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010431 6.458291 8.786858 8.609057 9.785825 34 H 2.952027 3.072500 4.321421 4.695988 6.030504 35 H 4.931570 5.375934 6.850079 6.427599 7.134247 36 H 1.084756 2.125643 4.475358 3.908028 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475074 6.207048 7.351560 43 H 3.058295 4.074052 6.035942 6.088346 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247455 13.643399 12.776007 11.401623 33 H 11.073969 12.194315 12.174838 11.023090 9.775339 34 H 6.935589 8.212519 8.681252 7.985635 6.665609 35 H 8.198883 9.057290 8.981829 8.026113 7.048406 36 H 6.270947 7.330042 7.305113 6.205923 4.916736 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632102 9.740512 9.747863 8.641027 7.374934 43 H 8.488628 9.694615 9.918437 8.981511 7.667497 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461619 4.166459 0.000000 34 H 10.071484 5.609845 6.085940 0.000000 35 H 10.100533 8.019547 6.977642 4.187812 0.000000 36 H 8.619190 6.900443 4.881779 3.961067 5.186520 37 H 6.628318 9.737199 9.759495 5.031801 7.667877 38 H 4.579088 11.772762 11.295613 6.810954 8.526417 39 H 2.673641 14.052291 13.176600 8.979869 9.941949 40 H 2.673776 13.254804 11.196075 8.609045 8.220206 41 H 4.593491 10.782645 8.885070 6.286992 6.419705 42 H 11.050431 5.198708 2.576512 4.789809 6.249699 43 H 11.273951 4.796800 3.545867 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634290 2.242992 0.000000 39 H 8.333610 4.693494 2.450771 0.000000 40 H 6.514517 6.336644 4.950947 4.298020 0.000000 41 H 4.098024 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476497 8.882445 10.717449 8.887528 43 H 3.194805 6.906401 8.552355 10.579210 9.395708 41 42 43 41 H 0.000000 42 H 6.536424 0.000000 43 H 7.011074 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402598858 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000009 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1177 245. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 0.000000099 -0.000000520 2 9 0.000000428 0.000001871 -0.000000526 3 9 0.000001076 -0.000000151 0.000000763 4 8 -0.000000426 0.000000015 -0.000000212 5 1 -0.000000383 0.000000060 -0.000000221 6 7 0.000000887 -0.000000067 0.000000472 7 7 0.000000059 -0.000000103 0.000000068 8 7 0.000000419 -0.000000360 0.000000312 9 7 -0.000000291 -0.000000251 -0.000000121 10 7 -0.000000658 -0.000000639 -0.000000204 11 6 0.000000346 0.000000067 0.000000184 12 6 0.000000945 -0.000000442 0.000000621 13 6 0.000000252 -0.000000636 0.000000436 14 6 -0.000000033 -0.000000201 0.000000069 15 6 0.000000446 0.000000586 0.000000000 16 6 0.000000518 0.000000894 -0.000000110 17 6 0.000000872 0.000001100 -0.000000077 18 6 0.000001295 0.000001387 0.000000063 19 6 0.000001982 0.000000660 0.000000451 20 6 0.000001064 0.000000264 0.000000292 21 6 0.000000082 -0.000000221 0.000000153 22 6 -0.000000299 -0.000000130 -0.000000042 23 6 -0.000001134 0.000000006 -0.000000581 24 6 -0.000000725 -0.000000098 -0.000000282 25 6 -0.000000709 -0.000000210 -0.000000235 26 6 -0.000001164 -0.000000154 -0.000000515 27 6 -0.000001171 -0.000000256 -0.000000467 28 6 -0.000000697 -0.000000455 -0.000000208 29 6 -0.000000212 -0.000000495 0.000000055 30 6 -0.000000251 -0.000000439 0.000000041 31 6 -0.000000700 -0.000000432 0.000000100 32 1 0.000000203 0.000000350 -0.000000044 33 1 0.000001230 -0.000000653 0.000000850 34 1 -0.000000101 0.000001008 -0.000000442 35 1 0.000001384 0.000001660 0.000000148 36 1 0.000000358 -0.000000578 0.000000400 37 1 -0.000001579 0.000000134 -0.000000806 38 1 -0.000001554 0.000000000 -0.000000752 39 1 -0.000001529 -0.000000156 -0.000000669 40 1 0.000000130 -0.000000664 0.000000337 41 1 0.000000102 -0.000000506 0.000000260 42 1 0.000000589 -0.000000858 0.000000618 43 1 -0.000000095 -0.000001007 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000655 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 0.000000056 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.64D-11 DEPred=-2.04D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.49764636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95386 0.04614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77534 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 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-0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.022750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734464 5.275609 7.319862 2 9 0 -1.123712 7.877795 3.771984 3 9 0 3.834772 9.718640 3.963120 4 8 0 3.139278 5.677169 4.877653 5 1 0 3.376043 5.429664 3.957814 6 7 0 5.317160 7.407694 0.969208 7 7 0 4.493989 6.002642 2.518416 8 7 0 4.996583 7.113323 3.109795 9 7 0 2.017313 7.547410 8.471934 10 7 0 -0.449411 9.374783 15.437081 11 6 0 4.706570 6.229374 1.236519 12 6 0 5.477582 7.936967 2.169230 13 6 0 4.934308 7.259639 4.554730 14 6 0 3.530829 6.986899 5.059490 15 6 0 2.381050 8.044355 4.920962 16 6 0 1.044954 7.520001 4.567186 17 6 0 0.091354 8.347393 4.105546 18 6 0 0.283935 9.777855 4.193018 19 6 0 1.559367 10.217596 4.182340 20 6 0 2.589806 9.395659 4.384949 21 6 0 3.040302 7.614700 6.291620 22 6 0 2.291259 6.927536 7.363602 23 6 0 1.091212 5.481700 8.896192 24 6 0 1.333764 6.743502 9.357614 25 6 0 0.942746 7.293560 10.668694 26 6 0 0.246028 6.522713 11.606150 27 6 0 -0.114149 7.052537 12.832156 28 6 0 0.220507 8.374476 13.142539 29 6 0 0.916215 9.154832 12.215202 30 6 0 1.271261 8.614235 10.991310 31 6 0 -0.150249 8.927980 14.412020 32 1 0 4.411116 5.520672 0.476173 33 1 0 5.924895 8.892565 2.399240 34 1 0 0.837909 6.466527 4.696127 35 1 0 -0.579214 10.398172 4.428352 36 1 0 3.647512 8.419835 6.691305 37 1 0 0.581999 4.666736 9.388057 38 1 0 -0.021228 5.496593 11.382666 39 1 0 -0.653674 6.447276 13.551189 40 1 0 1.175414 10.179306 12.456035 41 1 0 1.810102 9.212327 10.267587 42 1 0 5.279403 8.255998 4.810990 43 1 0 5.595638 6.521752 5.015341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246711 0.000000 3 F 5.951431 5.292619 0.000000 4 O 2.845899 4.923245 4.201615 0.000000 5 H 3.744581 5.125980 4.313441 0.981540 0.000000 6 N 7.596861 7.039984 4.062198 4.797273 4.075819 7 N 5.585467 6.053610 4.041086 2.739922 1.910490 8 N 5.634117 6.203300 2.977523 2.938953 2.485960 9 N 2.562880 5.662572 5.324171 4.204220 5.168006 10 N 9.352100 11.780074 12.252520 11.749577 12.726808 11 C 6.837408 6.567958 4.513243 4.002398 3.132935 12 C 6.900925 6.793336 3.015166 4.232010 3.728547 13 C 4.671331 6.139578 2.757837 2.414668 2.476551 14 C 3.356296 4.910817 2.959192 1.379046 1.913800 15 C 3.720046 3.692052 2.415368 2.486032 2.958762 16 C 3.618003 2.337407 3.603054 2.806887 3.189799 17 C 4.739989 1.344683 3.989208 4.125056 4.395924 18 C 5.670221 2.401868 3.558765 5.043544 5.340713 19 C 5.856444 3.583571 2.339762 4.857474 5.125916 20 C 5.130316 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874094 3.237229 2.400651 3.214616 22 C 1.743788 5.046260 4.662185 2.909037 3.875535 23 C 1.714952 6.074921 7.057902 4.514581 5.441575 24 C 2.543168 6.206857 6.648838 4.946413 5.920719 25 C 3.989188 7.223309 7.694774 6.401065 7.377734 26 C 4.705632 8.067626 9.028230 7.372822 8.335994 27 C 6.079492 9.153523 10.067864 8.703479 9.673113 28 C 6.767467 9.479500 9.956476 9.170771 10.148325 29 C 6.299385 8.779525 8.771129 8.418775 9.386805 30 C 4.984025 7.641787 7.562192 7.035101 8.002604 31 C 8.196991 10.735963 11.210935 10.596836 11.574255 32 H 7.352592 6.859499 5.487614 4.584222 3.633384 33 H 7.406389 7.252382 2.738016 4.923511 4.573564 34 H 3.017628 2.587214 4.482714 2.439741 2.839422 35 H 6.320964 2.660751 4.490154 6.026352 6.368009 36 H 3.733764 5.619682 3.027368 3.327139 4.060394 37 H 2.444654 6.690338 8.095196 5.282461 6.154371 38 H 4.431440 8.050346 9.367181 7.234404 8.165437 39 H 6.775355 9.894451 11.080570 9.497883 10.454999 40 H 7.123134 9.273385 8.911453 9.030939 9.981063 41 H 4.918593 7.251283 6.640930 6.581447 7.521566 42 H 5.267234 6.497881 2.223772 3.351856 3.512670 43 H 4.666086 6.966668 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149554 0.000000 10 N 15.698475 14.237291 13.665102 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200646 14.602480 13 C 3.608941 2.433207 1.453658 4.892460 12.324116 14 C 4.483130 2.890242 2.442484 3.774875 11.368320 15 C 4.964115 3.795435 3.314839 3.603978 10.971340 16 C 5.586573 4.289018 4.231400 4.024089 11.127802 17 C 6.166741 5.234504 5.155164 4.838867 11.390858 18 C 6.429927 5.897548 5.521064 5.127242 11.275160 19 C 5.686895 5.398749 4.754084 5.073482 11.463626 20 C 4.801849 4.315371 3.553540 4.521860 11.462413 21 C 5.792667 4.353045 3.768610 2.409317 9.945625 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251776 1.377656 6.860268 25 C 10.640890 8.983587 8.579221 2.458635 5.385824 26 C 11.817110 10.045026 9.752161 3.743095 4.826384 27 C 13.052003 11.345063 10.983969 4.878480 3.505832 28 C 13.232555 11.694453 11.182905 5.072189 2.591202 29 C 12.202179 10.805759 10.184576 4.219985 3.506254 30 C 10.875089 9.433786 8.845848 2.835835 4.827424 31 C 14.591539 13.099022 12.550823 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195915 33 H 2.149227 3.226972 2.128932 7.345492 14.520661 34 H 5.902492 4.280717 4.497707 4.100734 11.201930 35 H 7.461626 6.978963 6.604418 5.587428 11.056957 36 H 6.046036 4.896157 4.044030 2.566966 9.704911 37 H 10.040499 8.017498 8.055490 3.346295 7.734352 38 H 11.857099 9.960833 9.809823 4.102908 5.626898 39 H 13.959925 12.182701 11.890825 5.843226 3.488354 40 H 12.521305 11.278906 10.552430 4.848579 3.489119 41 H 10.100297 8.806531 8.111317 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954376 12.123729 43 H 4.151341 2.778082 2.083249 5.079806 12.381239 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143920 2.696114 1.568246 0.000000 16 C 5.115320 5.056901 3.898079 2.589621 1.478262 17 C 5.832456 5.738399 4.983892 3.819809 2.449376 18 C 6.394709 5.870141 5.300775 4.368356 2.816526 19 C 5.872706 4.960473 4.503156 3.885030 2.437971 20 C 4.941525 3.921281 3.176176 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687347 23 C 8.502965 8.397654 6.064548 4.789325 4.902380 24 C 8.808651 8.382628 6.024783 4.833239 4.740559 25 C 10.211014 9.655030 7.301663 6.185094 5.972339 26 C 11.292109 10.882312 8.499739 7.339219 7.180908 27 C 12.584742 12.072600 9.697711 8.585133 8.354443 28 C 12.902695 12.175457 9.859678 8.844166 8.507129 29 C 11.977336 11.100037 8.855488 7.920881 7.522289 30 C 10.613428 9.796985 7.528772 6.552889 6.197218 31 C 14.299126 13.510755 11.216161 10.236598 9.862477 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195351 5.483974 4.174866 2.766701 2.218417 35 H 7.450248 6.917076 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268306 9.315181 7.001913 5.728459 5.882162 38 H 11.217546 11.003624 8.618955 7.404098 7.349533 39 H 13.432453 13.013857 10.621759 9.482099 9.286605 40 H 12.407601 11.373437 9.224118 8.393349 7.923944 41 H 9.942220 8.981110 6.797823 5.919266 5.502412 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084229 3.662963 2.647670 22 C 3.118371 4.179773 4.712354 4.634716 3.879838 23 C 4.785092 5.671172 6.420942 6.698379 6.157611 24 C 4.861539 5.630299 6.081324 6.237282 5.773991 25 C 6.106565 6.701518 6.967076 7.141638 6.827670 26 C 7.154012 7.720909 8.096414 8.395830 8.117442 27 C 8.358934 8.824546 9.067555 9.361494 9.173707 28 C 8.657166 9.037956 9.059108 9.245258 9.129720 29 C 7.821854 8.191390 8.071145 8.128344 8.010728 30 C 6.520578 6.991218 6.967468 7.001131 6.781828 31 C 10.016571 10.325641 10.263470 10.451423 10.405229 32 H 5.662574 6.310550 6.998011 6.627914 5.797519 33 H 5.513415 6.102367 5.985132 4.898263 3.913944 34 H 1.081343 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397460 4.404465 3.726553 2.718502 37 H 5.621054 6.457003 7.293889 7.672469 7.171129 38 H 7.188998 7.816406 8.373373 8.753904 8.425453 39 H 9.205889 9.663627 9.977336 10.338675 10.160368 40 H 8.326035 8.617526 8.320658 8.282687 8.231466 41 H 5.995331 6.455459 6.288832 6.172816 5.936917 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478681 10.911472 33 H 5.010432 6.458292 8.786858 8.609060 9.785831 34 H 2.952022 3.072488 4.321410 4.695961 6.030467 35 H 4.931570 5.375930 6.850081 6.427575 7.134203 36 H 1.084756 2.125644 4.475359 3.908033 4.940028 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475071 6.207053 7.351570 43 H 3.058295 4.074053 6.035940 6.088356 7.362438 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247451 13.643395 12.776003 11.401619 33 H 11.073975 12.194322 12.174848 11.023101 9.775349 34 H 6.935553 8.212478 8.681205 7.985587 6.665566 35 H 8.198840 9.057234 8.981757 8.026035 7.048341 36 H 6.270954 7.330051 7.305124 6.205936 4.916747 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632111 9.740525 9.747881 8.641046 7.374951 43 H 8.488645 9.694638 9.918466 8.981543 7.667524 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461631 4.166458 0.000000 34 H 10.071434 5.609854 6.085949 0.000000 35 H 10.100451 8.019546 6.977649 4.187812 0.000000 36 H 8.619202 6.900443 4.881779 3.961063 5.186520 37 H 6.628317 9.737198 9.759494 5.031793 7.667884 38 H 4.579088 11.772758 11.295616 6.810924 8.526389 39 H 2.673642 14.052286 13.176607 8.979828 9.941895 40 H 2.673776 13.254800 11.196088 8.608995 8.220116 41 H 4.593491 10.782643 8.885080 6.286950 6.419636 42 H 11.050451 5.198708 2.576512 4.789809 6.249698 43 H 11.273985 4.796801 3.545864 4.768746 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634294 2.242991 0.000000 39 H 8.333618 4.693493 2.450771 0.000000 40 H 6.514531 6.336643 4.950947 4.298020 0.000000 41 H 4.098037 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882451 10.717461 8.887551 43 H 3.194804 6.906396 8.552366 10.579232 9.395744 41 42 43 41 H 0.000000 42 H 6.536442 0.000000 43 H 7.011103 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202534 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4411197949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000027 -0.000013 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 468. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2020 747. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001044 0.000000156 -0.000000541 2 9 0.000000658 0.000001911 -0.000000494 3 9 0.000001501 -0.000000055 0.000000629 4 8 -0.000000436 -0.000000002 -0.000000157 5 1 -0.000000373 0.000000107 -0.000000250 6 7 0.000000891 -0.000000202 0.000000582 7 7 0.000000051 -0.000000168 0.000000054 8 7 0.000000447 -0.000000391 0.000000458 9 7 -0.000000137 -0.000000278 0.000000045 10 7 -0.000000571 -0.000000607 -0.000000034 11 6 0.000000455 0.000000126 0.000000050 12 6 0.000000825 -0.000000312 0.000000453 13 6 0.000000211 -0.000000679 0.000000382 14 6 0.000000173 -0.000000095 0.000000122 15 6 0.000000360 0.000000022 0.000000205 16 6 0.000000253 0.000000910 -0.000000243 17 6 0.000000892 0.000001522 -0.000000228 18 6 0.000001240 0.000001194 0.000000145 19 6 0.000001116 0.000000851 0.000000359 20 6 0.000001256 0.000000310 0.000000586 21 6 0.000000107 -0.000000244 0.000000151 22 6 -0.000000403 -0.000000149 -0.000000190 23 6 -0.000001254 0.000000058 -0.000000588 24 6 -0.000000729 -0.000000141 -0.000000267 25 6 -0.000000755 -0.000000245 -0.000000252 26 6 -0.000001205 -0.000000111 -0.000000541 27 6 -0.000001194 -0.000000396 -0.000000541 28 6 -0.000000606 -0.000000443 -0.000000245 29 6 -0.000000134 -0.000000481 0.000000004 30 6 -0.000000247 -0.000000437 0.000000039 31 6 -0.000000817 -0.000000432 0.000000055 32 1 0.000000237 0.000000315 -0.000000010 33 1 0.000001243 -0.000000623 0.000000864 34 1 -0.000000081 0.000000969 -0.000000440 35 1 0.000001606 0.000001511 0.000000047 36 1 0.000000368 -0.000000535 0.000000384 37 1 -0.000001556 0.000000168 -0.000000816 38 1 -0.000001565 0.000000043 -0.000000753 39 1 -0.000001529 -0.000000146 -0.000000644 40 1 0.000000172 -0.000000665 0.000000379 41 1 0.000000108 -0.000000510 0.000000267 42 1 0.000000616 -0.000000825 0.000000633 43 1 -0.000000147 -0.000001003 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000094 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 2.91D-11 DEPred=-1.02D-11 R=-2.85D+00 Trust test=-2.85D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.09296601D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24567 0.75208 0.00226 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.469660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734426 5.275623 7.319850 2 9 0 -1.123710 7.877779 3.771940 3 9 0 3.834765 9.718644 3.963121 4 8 0 3.139277 5.677172 4.877658 5 1 0 3.376049 5.429665 3.957821 6 7 0 5.317178 7.407691 0.969222 7 7 0 4.494005 6.002640 2.518430 8 7 0 4.996590 7.113326 3.109808 9 7 0 2.017301 7.547415 8.471934 10 7 0 -0.449361 9.374768 15.437108 11 6 0 4.706594 6.229369 1.236533 12 6 0 5.477590 7.936969 2.169243 13 6 0 4.934304 7.259647 4.554741 14 6 0 3.530822 6.986904 5.059493 15 6 0 2.381040 8.044355 4.920952 16 6 0 1.044949 7.519996 4.567164 17 6 0 0.091351 8.347383 4.105513 18 6 0 0.283925 9.777846 4.192984 19 6 0 1.559355 10.217592 4.182318 20 6 0 2.589796 9.395660 4.384939 21 6 0 3.040283 7.614708 6.291616 22 6 0 2.291238 6.927544 7.363597 23 6 0 1.091180 5.481712 8.896182 24 6 0 1.333748 6.743508 9.357612 25 6 0 0.942742 7.293562 10.668697 26 6 0 0.246024 6.522715 11.606153 27 6 0 -0.114139 7.052535 12.832165 28 6 0 0.220530 8.374469 13.142554 29 6 0 0.916238 9.154825 12.215217 30 6 0 1.271270 8.614232 10.991319 31 6 0 -0.150212 8.927968 14.412042 32 1 0 4.411149 5.520662 0.476188 33 1 0 5.924896 8.892571 2.399252 34 1 0 0.837907 6.466521 4.696105 35 1 0 -0.579230 10.398159 4.428308 36 1 0 3.647487 8.419847 6.691304 37 1 0 0.581962 4.666750 9.388045 38 1 0 -0.021241 5.496599 11.382665 39 1 0 -0.653664 6.447274 13.551198 40 1 0 1.175447 10.179295 12.456054 41 1 0 1.810112 9.212324 10.267596 42 1 0 5.279394 8.256008 4.811000 43 1 0 5.595633 6.521764 5.015360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246697 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125977 4.313443 0.981540 0.000000 6 N 7.596861 7.039975 4.062202 4.797272 4.075818 7 N 5.585470 6.053607 4.041091 2.739923 1.910491 8 N 5.634121 6.203296 2.977526 2.938952 2.485960 9 N 2.562880 5.662600 5.324172 4.204219 5.168005 10 N 9.352100 11.780147 12.252524 11.749575 12.726807 11 C 6.837409 6.567951 4.513248 4.002398 3.132935 12 C 6.900927 6.793327 3.015168 4.232009 3.728547 13 C 4.671337 6.139576 2.757837 2.414668 2.476552 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958762 16 C 3.617992 2.337407 3.603053 2.806887 3.189797 17 C 4.739975 1.344683 3.989208 4.125055 4.395922 18 C 5.670208 2.401868 3.558765 5.043544 5.340712 19 C 5.856433 3.583571 2.339762 4.857474 5.125917 20 C 5.130308 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046268 4.662183 2.909037 3.875535 23 C 1.714952 6.074927 7.057900 4.514582 5.441576 24 C 2.543167 6.206883 6.648838 4.946412 5.920719 25 C 3.989188 7.223351 7.694776 6.401064 7.377734 26 C 4.705632 8.067668 9.028231 7.372822 8.335994 27 C 6.079492 9.153576 10.067866 8.703478 9.673113 28 C 6.767467 9.479562 9.956480 9.170769 10.148325 29 C 6.299385 8.779588 8.771133 8.418773 9.386803 30 C 4.984025 7.641841 7.562195 7.035099 8.002603 31 C 8.196991 10.736031 11.210939 10.596834 11.574255 32 H 7.352592 6.859493 5.487620 4.584222 3.633384 33 H 7.406391 7.252373 2.738015 4.923510 4.573563 34 H 3.017619 2.587213 4.482714 2.439741 2.839418 35 H 6.320949 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027363 3.327139 4.060394 37 H 2.444654 6.690341 8.095194 5.282463 6.154372 38 H 4.431440 8.050379 9.367181 7.234404 8.165437 39 H 6.775355 9.894503 11.080573 9.497882 10.454999 40 H 7.123134 9.273453 8.911458 9.030937 9.981062 41 H 4.918592 7.251336 6.640932 6.581444 7.521564 42 H 5.267240 6.497880 2.223771 3.351856 3.512670 43 H 4.666096 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665095 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602474 13 C 3.608941 2.433207 1.453658 4.892455 12.324101 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964113 3.795437 3.314839 3.603987 10.971358 16 C 5.586568 4.289017 4.231398 4.024108 11.127840 17 C 6.166735 5.234503 5.155162 4.838891 11.390914 18 C 6.429923 5.897549 5.521064 5.127263 11.275216 19 C 5.686894 5.398751 4.754085 5.073496 11.463663 20 C 4.801849 4.315374 3.553542 4.521868 11.462432 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309883 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579217 2.458635 5.385824 26 C 11.817110 10.045026 9.752157 3.743095 4.826384 27 C 13.052002 11.345062 10.983965 4.878480 3.505833 28 C 13.232554 11.694451 11.182898 5.072188 2.591202 29 C 12.202178 10.805756 10.184569 4.219985 3.506254 30 C 10.875088 9.433784 8.845842 2.835835 4.827424 31 C 14.591538 13.099019 12.550815 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345489 14.520652 34 H 5.902485 4.280714 4.497703 4.100755 11.201969 35 H 7.461622 6.978964 6.604417 5.587453 11.057028 36 H 6.046035 4.896158 4.044031 2.566961 9.704902 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809821 4.102908 5.626899 39 H 13.959924 12.182700 11.890821 5.843226 3.488354 40 H 12.521303 11.278903 10.552421 4.848579 3.489119 41 H 10.100295 8.806528 8.111310 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123713 43 H 4.151342 2.778081 2.083249 5.079795 12.381211 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696114 1.568246 0.000000 16 C 5.115317 5.056896 3.898078 2.589621 1.478262 17 C 5.832452 5.738393 4.983891 3.819809 2.449376 18 C 6.394708 5.870137 5.300775 4.368356 2.816526 19 C 5.872707 4.960471 4.503156 3.885030 2.437971 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024779 4.833239 4.740566 25 C 10.211014 9.655026 7.301655 6.185092 5.972350 26 C 11.292110 10.882310 8.499732 7.339218 7.180918 27 C 12.584743 12.072596 9.697702 8.585132 8.354455 28 C 12.902696 12.175452 9.859666 8.844164 8.507144 29 C 11.977336 11.100031 8.855475 7.920878 7.522305 30 C 10.613429 9.796980 7.528761 6.552887 6.197233 31 C 14.299127 13.510749 11.216147 10.236596 9.862493 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054631 4.431406 34 H 5.195346 5.483968 4.174865 2.766702 2.218417 35 H 7.450246 6.917072 6.345494 5.378436 3.813960 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003622 8.618950 7.404098 7.349540 39 H 13.432454 13.013853 10.621750 9.482098 9.286616 40 H 12.407601 11.373431 9.224103 8.393346 7.923962 41 H 9.942219 8.981104 6.797810 5.919263 5.502427 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647668 22 C 3.118377 4.179779 4.712358 4.634717 3.879838 23 C 4.785096 5.671176 6.420943 6.698378 6.157610 24 C 4.861556 5.630320 6.081341 6.237292 5.773997 25 C 6.106589 6.701551 6.967106 7.141658 6.827681 26 C 7.154035 7.720941 8.096443 8.395849 8.117451 27 C 8.358962 8.824586 9.067593 9.361518 9.173720 28 C 8.657199 9.038004 9.059155 9.245289 9.129736 29 C 7.821889 8.191440 8.071195 8.128378 8.010746 30 C 6.520609 6.991261 6.967511 7.001160 6.781843 31 C 10.016607 10.325694 10.263523 10.451458 10.405247 32 H 5.662572 6.310547 6.998011 6.627916 5.797522 33 H 5.513409 6.102360 5.985126 4.898259 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672466 7.171127 38 H 7.189016 7.816430 8.373393 8.753916 8.425459 39 H 9.205916 9.663665 9.977373 10.338698 10.160380 40 H 8.326072 8.617580 8.320715 8.282726 8.231486 41 H 5.995363 6.455504 6.288877 6.172847 5.936933 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786858 8.609057 9.785827 34 H 2.952025 3.072495 4.321417 4.695980 6.030493 35 H 4.931571 5.375935 6.850082 6.427596 7.134240 36 H 1.084756 2.125643 4.475358 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207048 7.351562 43 H 3.058295 4.074052 6.035941 6.088348 7.362424 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643399 12.776006 11.401622 33 H 11.073970 12.194316 12.174841 11.023093 9.775342 34 H 6.935578 8.212508 8.681239 7.985622 6.665597 35 H 8.198876 9.057281 8.981816 8.026098 7.048394 36 H 6.270949 7.330045 7.305116 6.205927 4.916739 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632104 9.740515 9.747868 8.641031 7.374938 43 H 8.488631 9.694620 9.918444 8.981519 7.667504 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461623 4.166459 0.000000 34 H 10.071471 5.609849 6.085943 0.000000 35 H 10.100518 8.019545 6.977643 4.187812 0.000000 36 H 8.619193 6.900443 4.881779 3.961066 5.186521 37 H 6.628318 9.737199 9.759495 5.031798 7.667882 38 H 4.579089 11.772761 11.295613 6.810945 8.526413 39 H 2.673642 14.052289 13.176602 8.979857 9.941940 40 H 2.673776 13.254803 11.196078 8.609032 8.220188 41 H 4.593491 10.782645 8.885072 6.286981 6.419692 42 H 11.050436 5.198708 2.576512 4.789809 6.249699 43 H 11.273960 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634291 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514521 6.336644 4.950947 4.298020 0.000000 41 H 4.098028 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882446 10.717451 8.887534 43 H 3.194805 6.906399 8.552357 10.579215 9.395717 41 42 43 41 H 0.000000 42 H 6.536428 0.000000 43 H 7.011081 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404791734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000021 0.000010 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3377 2691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2225 2132. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000065 -0.000000492 2 9 0.000000644 0.000001930 -0.000000451 3 9 0.000001222 -0.000000143 0.000000696 4 8 -0.000000436 -0.000000018 -0.000000226 5 1 -0.000000388 0.000000093 -0.000000202 6 7 0.000000877 -0.000000107 0.000000454 7 7 0.000000089 -0.000000049 0.000000069 8 7 0.000000415 -0.000000399 0.000000349 9 7 -0.000000307 -0.000000244 -0.000000030 10 7 -0.000000664 -0.000000615 -0.000000132 11 6 0.000000351 0.000000058 0.000000158 12 6 0.000000910 -0.000000442 0.000000635 13 6 0.000000268 -0.000000653 0.000000365 14 6 0.000000041 -0.000000220 0.000000081 15 6 0.000000563 0.000000419 0.000000082 16 6 0.000000361 0.000000886 -0.000000181 17 6 0.000000667 0.000001323 -0.000000221 18 6 0.000001330 0.000001295 0.000000134 19 6 0.000001525 0.000000734 0.000000398 20 6 0.000001198 0.000000350 0.000000402 21 6 0.000000119 -0.000000233 0.000000167 22 6 -0.000000337 -0.000000122 -0.000000093 23 6 -0.000001144 0.000000053 -0.000000564 24 6 -0.000000733 -0.000000142 -0.000000303 25 6 -0.000000719 -0.000000238 -0.000000251 26 6 -0.000001165 -0.000000132 -0.000000528 27 6 -0.000001180 -0.000000265 -0.000000482 28 6 -0.000000681 -0.000000444 -0.000000213 29 6 -0.000000213 -0.000000498 0.000000070 30 6 -0.000000248 -0.000000449 0.000000052 31 6 -0.000000691 -0.000000464 0.000000007 32 1 0.000000202 0.000000344 -0.000000044 33 1 0.000001250 -0.000000626 0.000000855 34 1 -0.000000105 0.000000920 -0.000000428 35 1 0.000001503 0.000001575 0.000000106 36 1 0.000000368 -0.000000554 0.000000402 37 1 -0.000001556 0.000000157 -0.000000818 38 1 -0.000001551 0.000000013 -0.000000747 39 1 -0.000001529 -0.000000150 -0.000000666 40 1 0.000000135 -0.000000665 0.000000346 41 1 0.000000110 -0.000000503 0.000000261 42 1 0.000000605 -0.000000839 0.000000629 43 1 -0.000000128 -0.000001003 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000023 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -2.05D-11 DEPred=-3.47D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.02039158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806419D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 -0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 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2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14013 -0.00000 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0.00000 0.00000 0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10062 -0.00000 0.00000 -0.00000 -0.00000 0.10061 D44 2.67405 0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 -0.00000 -0.00000 -2.85202 D48 0.30403 -0.00000 0.00000 -0.00000 -0.00000 0.30402 D49 -0.25662 -0.00000 0.00000 -0.00000 -0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 -0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02924 D54 3.04149 -0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00002 0.00002 -0.09036 D76 3.02405 0.00000 0.00000 0.00002 0.00002 3.02407 D77 1.24878 0.00000 0.00000 0.00002 0.00002 1.24880 D78 -1.91998 0.00000 0.00000 0.00002 0.00002 -1.91996 D79 -2.68708 0.00000 0.00000 0.00002 0.00002 -2.68706 D80 0.42735 0.00000 0.00000 0.00002 0.00002 0.42737 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D84 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D85 3.14031 -0.00000 0.00000 -0.00002 -0.00002 3.14029 D86 -0.00130 -0.00000 0.00000 -0.00002 -0.00002 -0.00132 D87 -0.00205 -0.00000 0.00000 -0.00002 -0.00002 -0.00207 D88 3.13953 0.00000 0.00000 -0.00002 -0.00002 3.13951 D89 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D95 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.749189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734471 5.275608 7.319865 2 9 0 -1.123715 7.877788 3.771989 3 9 0 3.834767 9.718640 3.963115 4 8 0 3.139281 5.677169 4.877653 5 1 0 3.376046 5.429664 3.957814 6 7 0 5.317160 7.407694 0.969207 7 7 0 4.493990 6.002643 2.518416 8 7 0 4.996583 7.113326 3.109794 9 7 0 2.017313 7.547411 8.471934 10 7 0 -0.449413 9.374784 15.437080 11 6 0 4.706571 6.229374 1.236519 12 6 0 5.477581 7.936968 2.169228 13 6 0 4.934308 7.259642 4.554728 14 6 0 3.530830 6.986900 5.059490 15 6 0 2.381049 8.044354 4.920962 16 6 0 1.044953 7.519998 4.567187 17 6 0 0.091351 8.347388 4.105549 18 6 0 0.283930 9.777851 4.193020 19 6 0 1.559362 10.217594 4.182341 20 6 0 2.589803 9.395659 4.384948 21 6 0 3.040303 7.614701 6.291619 22 6 0 2.291262 6.927536 7.363603 23 6 0 1.091218 5.481699 8.896194 24 6 0 1.333766 6.743502 9.357614 25 6 0 0.942747 7.293561 10.668694 26 6 0 0.246014 6.522718 11.606143 27 6 0 -0.114163 7.052543 12.832149 28 6 0 0.220506 8.374477 13.142538 29 6 0 0.916229 9.154828 12.215208 30 6 0 1.271274 8.614230 10.991316 31 6 0 -0.150250 8.927981 14.412019 32 1 0 4.411118 5.520671 0.476173 33 1 0 5.924893 8.892568 2.399237 34 1 0 0.837910 6.466524 4.696129 35 1 0 -0.579220 10.398166 4.428357 36 1 0 3.647512 8.419837 6.691305 37 1 0 0.582009 4.666734 9.388061 38 1 0 -0.021254 5.496603 11.382653 39 1 0 -0.653700 6.447286 13.551177 40 1 0 1.175438 10.179298 12.456045 41 1 0 1.810127 9.212319 10.267598 42 1 0 5.279401 8.256002 4.810987 43 1 0 5.595640 6.521757 5.015341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246712 0.000000 3 F 5.951433 5.292618 0.000000 4 O 2.845899 4.923246 4.201615 0.000000 5 H 3.744581 5.125981 4.313440 0.981540 0.000000 6 N 7.596862 7.039989 4.062197 4.797273 4.075819 7 N 5.585467 6.053612 4.041085 2.739922 1.910490 8 N 5.634117 6.203302 2.977522 2.938953 2.485960 9 N 2.562880 5.662568 5.324173 4.204221 5.168006 10 N 9.352100 11.780069 12.252522 11.749578 12.726809 11 C 6.837408 6.567962 4.513242 4.002398 3.132935 12 C 6.900925 6.793339 3.015165 4.232010 3.728547 13 C 4.671330 6.139578 2.757837 2.414668 2.476552 14 C 3.356296 4.910817 2.959192 1.379046 1.913800 15 C 3.720047 3.692053 2.415368 2.486032 2.958763 16 C 3.618005 2.337408 3.603053 2.806887 3.189800 17 C 4.739990 1.344683 3.989208 4.125056 4.395925 18 C 5.670222 2.401868 3.558765 5.043544 5.340714 19 C 5.856445 3.583570 2.339762 4.857474 5.125917 20 C 5.130317 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874094 3.237231 2.400651 3.214616 22 C 1.743788 5.046259 4.662187 2.909037 3.875535 23 C 1.714952 6.074919 7.057903 4.514581 5.441575 24 C 2.543167 6.206853 6.648840 4.946413 5.920719 25 C 3.989188 7.223304 7.694776 6.401065 7.377735 26 C 4.705632 8.067610 9.028230 7.372823 8.335994 27 C 6.079492 9.153509 10.067864 8.703480 9.673113 28 C 6.767466 9.479494 9.956479 9.170771 10.148325 29 C 6.299385 8.779529 8.771133 8.418775 9.386804 30 C 4.984025 7.641792 7.562197 7.035101 8.002604 31 C 8.196991 10.735957 11.210937 10.596836 11.574256 32 H 7.352592 6.859502 5.487612 4.584221 3.633384 33 H 7.406390 7.252386 2.738017 4.923512 4.573564 34 H 3.017630 2.587214 4.482714 2.439741 2.839422 35 H 6.320964 2.660751 4.490154 6.026353 6.368010 36 H 3.733764 5.619682 3.027371 3.327139 4.060394 37 H 2.444654 6.690338 8.095198 5.282461 6.154371 38 H 4.431440 8.050321 9.367179 7.234405 8.165437 39 H 6.775355 9.894431 11.080570 9.497884 10.454999 40 H 7.123134 9.273396 8.911459 9.030939 9.981063 41 H 4.918592 7.251298 6.640936 6.581446 7.521566 42 H 5.267233 6.497881 2.223773 3.351856 3.512670 43 H 4.666084 6.966668 3.798409 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149555 0.000000 10 N 15.698476 14.237291 13.665103 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200647 14.602481 13 C 3.608941 2.433207 1.453658 4.892461 12.324117 14 C 4.483130 2.890242 2.442484 3.774875 11.368320 15 C 4.964116 3.795436 3.314840 3.603978 10.971339 16 C 5.586575 4.289019 4.231401 4.024087 11.127800 17 C 6.166745 5.234506 5.155166 4.838864 11.390854 18 C 6.429931 5.897550 5.521066 5.127239 11.275155 19 C 5.686898 5.398750 4.754085 5.073480 11.463623 20 C 4.801851 4.315371 3.553541 4.521860 11.462412 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247502 7.169136 2.303219 7.766135 24 C 9.309885 7.570371 7.251776 1.377656 6.860268 25 C 10.640891 8.983587 8.579222 2.458635 5.385824 26 C 11.817111 10.045027 9.752162 3.743095 4.826384 27 C 13.052004 11.345063 10.983971 4.878480 3.505833 28 C 13.232556 11.694453 11.182905 5.072189 2.591202 29 C 12.202180 10.805759 10.184576 4.219985 3.506254 30 C 10.875090 9.433786 8.845848 2.835835 4.827425 31 C 14.591541 13.099022 12.550823 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195915 33 H 2.149227 3.226972 2.128932 7.345493 14.520663 34 H 5.902493 4.280717 4.497707 4.100733 11.201929 35 H 7.461631 6.978965 6.604420 5.587423 11.056950 36 H 6.046037 4.896157 4.044030 2.566967 9.704911 37 H 10.040499 8.017498 8.055490 3.346295 7.734352 38 H 11.857099 9.960834 9.809826 4.102908 5.626898 39 H 13.959925 12.182702 11.890827 5.843226 3.488354 40 H 12.521306 11.278905 10.552428 4.848579 3.489119 41 H 10.100298 8.806529 8.111315 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954377 12.123730 43 H 4.151341 2.778083 2.083250 5.079806 12.381239 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143921 2.696114 1.568245 0.000000 16 C 5.115322 5.056903 3.898079 2.589621 1.478262 17 C 5.832459 5.738402 4.983892 3.819809 2.449376 18 C 6.394713 5.870144 5.300775 4.368356 2.816526 19 C 5.872708 4.960476 4.503156 3.885030 2.437971 20 C 4.941526 3.921283 3.176176 2.672575 1.468644 21 C 5.499966 4.799822 2.594246 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617057 2.687347 23 C 8.502966 8.397654 6.064548 4.789325 4.902380 24 C 8.808651 8.382628 6.024783 4.833239 4.740559 25 C 10.211014 9.655031 7.301663 6.185094 5.972338 26 C 11.292109 10.882314 8.499741 7.339220 7.180904 27 C 12.584742 12.072601 9.697714 8.585133 8.354439 28 C 12.902696 12.175458 9.859679 8.844166 8.507129 29 C 11.977337 11.100037 8.855486 7.920881 7.522291 30 C 10.613429 9.796986 7.528770 6.552889 6.197221 31 C 14.299127 13.510756 11.216161 10.236599 9.862476 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054634 4.431410 34 H 5.195352 5.483975 4.174866 2.766701 2.218417 35 H 7.450252 6.917080 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750791 2.174797 2.208852 37 H 9.268306 9.315182 7.001913 5.728459 5.882162 38 H 11.217546 11.003626 8.618959 7.404099 7.349527 39 H 13.432453 13.013859 10.621763 9.482100 9.286599 40 H 12.407602 11.373437 9.224115 8.393349 7.923948 41 H 9.942220 8.981110 6.797818 5.919265 5.502418 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638949 3.743267 4.084229 3.662962 2.647670 22 C 3.118370 4.179772 4.712352 4.634715 3.879838 23 C 4.785092 5.671171 6.420940 6.698378 6.157612 24 C 4.861538 5.630296 6.081320 6.237280 5.773991 25 C 6.106562 6.701514 6.967071 7.141635 6.827670 26 C 7.154003 7.720896 8.096401 8.395821 8.117437 27 C 8.358927 8.824534 9.067542 9.361486 9.173703 28 C 8.657164 9.037952 9.059103 9.245255 9.129719 29 C 7.821857 8.191394 8.071149 8.128348 8.010731 30 C 6.520582 6.991223 6.967473 7.001136 6.781832 31 C 10.016568 10.325637 10.263466 10.451421 10.405228 32 H 5.662576 6.310553 6.998015 6.627916 5.797520 33 H 5.513417 6.102371 5.985135 4.898267 3.913946 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397460 4.404465 3.726553 2.718503 37 H 5.621055 6.457004 7.293889 7.672469 7.171130 38 H 7.188985 7.816387 8.373353 8.753890 8.425446 39 H 9.205878 9.663610 9.977319 10.338663 10.160362 40 H 8.326042 8.617535 8.320668 8.282695 8.231471 41 H 5.995341 6.455473 6.288847 6.172828 5.936925 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680393 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342325 9.050967 9.478681 10.911472 33 H 5.010433 6.458293 8.786859 8.609062 9.785833 34 H 2.952022 3.072487 4.321410 4.695959 6.030465 35 H 4.931568 5.375928 6.850079 6.427571 7.134197 36 H 1.084756 2.125644 4.475359 3.908034 4.940028 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207053 7.351571 43 H 3.058294 4.074053 6.035939 6.088356 7.362439 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247450 13.643395 12.776004 11.401620 33 H 11.073977 12.194324 12.174850 11.023102 9.775349 34 H 6.935545 8.212471 8.681203 7.985590 6.665570 35 H 8.198824 9.057218 8.981750 8.026039 7.048346 36 H 6.270956 7.330052 7.305124 6.205935 4.916746 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632115 9.740528 9.747882 8.641044 7.374949 43 H 8.488650 9.694642 9.918466 8.981539 7.667520 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461633 4.166459 0.000000 34 H 10.071433 5.609855 6.085951 0.000000 35 H 10.100445 8.019550 6.977652 4.187812 0.000000 36 H 8.619202 6.900443 4.881780 3.961063 5.186519 37 H 6.628317 9.737198 9.759495 5.031794 7.667884 38 H 4.579089 11.772757 11.295619 6.810911 8.526364 39 H 2.673642 14.052285 13.176610 8.979818 9.941873 40 H 2.673776 13.254801 11.196088 8.609002 8.220128 41 H 4.593491 10.782644 8.885080 6.286959 6.419653 42 H 11.050452 5.198708 2.576512 4.789809 6.249697 43 H 11.273985 4.796801 3.545863 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634297 2.242991 0.000000 39 H 8.333620 4.693493 2.450771 0.000000 40 H 6.514529 6.336643 4.950947 4.298020 0.000000 41 H 4.098034 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882456 10.717465 8.887547 43 H 3.194803 6.906395 8.552374 10.579239 9.395737 41 42 43 41 H 0.000000 42 H 6.536437 0.000000 43 H 7.011094 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202534 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4410874062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000033 -0.000019 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2465 2408. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001046 0.000000186 -0.000000569 2 9 0.000000571 0.000001890 -0.000000529 3 9 0.000001439 -0.000000040 0.000000685 4 8 -0.000000444 0.000000010 -0.000000139 5 1 -0.000000372 0.000000120 -0.000000256 6 7 0.000000895 -0.000000181 0.000000572 7 7 0.000000039 -0.000000195 0.000000072 8 7 0.000000449 -0.000000409 0.000000412 9 7 -0.000000133 -0.000000257 -0.000000008 10 7 -0.000000623 -0.000000540 0.000000111 11 6 0.000000447 0.000000157 0.000000081 12 6 0.000000837 -0.000000311 0.000000469 13 6 0.000000204 -0.000000687 0.000000399 14 6 0.000000173 -0.000000043 0.000000133 15 6 0.000000259 0.000000065 0.000000143 16 6 0.000000358 0.000000895 -0.000000187 17 6 0.000000962 0.000001447 -0.000000148 18 6 0.000001237 0.000001210 0.000000114 19 6 0.000001343 0.000000839 0.000000399 20 6 0.000001172 0.000000234 0.000000476 21 6 0.000000071 -0.000000262 0.000000162 22 6 -0.000000352 -0.000000175 -0.000000171 23 6 -0.000001262 0.000000020 -0.000000612 24 6 -0.000000694 -0.000000136 -0.000000272 25 6 -0.000000743 -0.000000232 -0.000000258 26 6 -0.000001222 -0.000000144 -0.000000443 27 6 -0.000001106 -0.000000153 -0.000000444 28 6 -0.000000662 -0.000000369 -0.000000069 29 6 -0.000000301 -0.000000604 0.000000176 30 6 -0.000000270 -0.000000345 0.000000074 31 6 -0.000000654 -0.000000670 -0.000000487 32 1 0.000000238 0.000000319 -0.000000008 33 1 0.000001243 -0.000000636 0.000000854 34 1 -0.000000079 0.000001020 -0.000000436 35 1 0.000001550 0.000001553 0.000000045 36 1 0.000000356 -0.000000544 0.000000374 37 1 -0.000001571 0.000000155 -0.000000809 38 1 -0.000001533 0.000000005 -0.000000756 39 1 -0.000001479 -0.000000162 -0.000000674 40 1 0.000000143 -0.000000683 0.000000325 41 1 0.000000084 -0.000000499 0.000000232 42 1 0.000000609 -0.000000840 0.000000630 43 1 -0.000000131 -0.000001008 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000655 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 0.000000079 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.36D-12 DEPred=-4.75D-12 R= 2.87D-01 Trust test= 2.87D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.55561640D-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: 0.11123 0.88877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 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0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 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-0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-2.658842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734445 5.275616 7.319856 2 9 0 -1.123711 7.877791 3.771964 3 9 0 3.834771 9.718641 3.963121 4 8 0 3.139276 5.677171 4.877654 5 1 0 3.376044 5.429665 3.957816 6 7 0 5.317168 7.407692 0.969215 7 7 0 4.493996 6.002640 2.518422 8 7 0 4.996586 7.113324 3.109801 9 7 0 2.017307 7.547412 8.471934 10 7 0 -0.449389 9.374777 15.437093 11 6 0 4.706580 6.229371 1.236525 12 6 0 5.477586 7.936967 2.169236 13 6 0 4.934306 7.259641 4.554735 14 6 0 3.530825 6.986901 5.059491 15 6 0 2.381046 8.044355 4.920958 16 6 0 1.044952 7.520000 4.567176 17 6 0 0.091354 8.347391 4.105531 18 6 0 0.283932 9.777853 4.193003 19 6 0 1.559364 10.217596 4.182331 20 6 0 2.589804 9.395660 4.384945 21 6 0 3.040293 7.614703 6.291618 22 6 0 2.291249 6.927539 7.363600 23 6 0 1.091196 5.481705 8.896187 24 6 0 1.333757 6.743505 9.357613 25 6 0 0.942744 7.293561 10.668696 26 6 0 0.246032 6.522711 11.606154 27 6 0 -0.114138 7.052534 12.832163 28 6 0 0.220517 8.374473 13.142546 29 6 0 0.916219 9.154831 12.215206 30 6 0 1.271259 8.614235 10.991311 31 6 0 -0.150233 8.927975 14.412030 32 1 0 4.411130 5.520668 0.476179 33 1 0 5.924896 8.892566 2.399246 34 1 0 0.837907 6.466526 4.696116 35 1 0 -0.579219 10.398169 4.428333 36 1 0 3.647501 8.419839 6.691305 37 1 0 0.581980 4.666743 9.388051 38 1 0 -0.021222 5.496591 11.382671 39 1 0 -0.653659 6.447271 13.551198 40 1 0 1.175418 10.179305 12.456038 41 1 0 1.810096 9.212330 10.267586 42 1 0 5.279400 8.256000 4.810995 43 1 0 5.595635 6.521755 5.015350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246705 0.000000 3 F 5.951430 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596861 7.039980 4.062199 4.797272 4.075818 7 N 5.585468 6.053609 4.041088 2.739922 1.910490 8 N 5.634119 6.203298 2.977524 2.938952 2.485960 9 N 2.562880 5.662585 5.324172 4.204220 5.168006 10 N 9.352100 11.780107 12.252522 11.749576 12.726808 11 C 6.837409 6.567955 4.513245 4.002398 3.132935 12 C 6.900926 6.793332 3.015166 4.232009 3.728547 13 C 4.671334 6.139577 2.757837 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720044 3.692052 2.415368 2.486031 2.958762 16 C 3.617999 2.337407 3.603053 2.806887 3.189798 17 C 4.739983 1.344683 3.989208 4.125056 4.395923 18 C 5.670215 2.401868 3.558765 5.043544 5.340712 19 C 5.856439 3.583571 2.339762 4.857474 5.125916 20 C 5.130313 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874095 3.237228 2.400651 3.214616 22 C 1.743788 5.046264 4.662185 2.909037 3.875535 23 C 1.714952 6.074924 7.057901 4.514581 5.441576 24 C 2.543167 6.206870 6.648838 4.946412 5.920719 25 C 3.989188 7.223329 7.694775 6.401065 7.377734 26 C 4.705632 8.067650 9.028232 7.372822 8.335994 27 C 6.079492 9.153551 10.067866 8.703479 9.673113 28 C 6.767467 9.479528 9.956478 9.170770 10.148325 29 C 6.299385 8.779549 8.771131 8.418775 9.386804 30 C 4.984025 7.641807 7.562193 7.035100 8.002603 31 C 8.196991 10.735993 11.210937 10.596835 11.574255 32 H 7.352592 6.859496 5.487616 4.584222 3.633384 33 H 7.406390 7.252378 2.738015 4.923511 4.573563 34 H 3.017624 2.587214 4.482714 2.439741 2.839420 35 H 6.320957 2.660751 4.490154 6.026352 6.368008 36 H 3.733765 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095196 5.282462 6.154372 38 H 4.431440 8.050370 9.367183 7.234404 8.165437 39 H 6.775355 9.894482 11.080573 9.497882 10.454999 40 H 7.123134 9.273408 8.911454 9.030939 9.981063 41 H 4.918592 7.251298 6.640929 6.581446 7.521565 42 H 5.267237 6.497881 2.223772 3.351856 3.512670 43 H 4.666090 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149553 0.000000 10 N 15.698475 14.237290 13.665099 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602477 13 C 3.608941 2.433207 1.453658 4.892458 12.324110 14 C 4.483129 2.890242 2.442484 3.774874 11.368319 15 C 4.964114 3.795436 3.314839 3.603983 10.971348 16 C 5.586571 4.289018 4.231399 4.024098 11.127819 17 C 6.166738 5.234504 5.155163 4.838878 11.390883 18 C 6.429925 5.897549 5.521064 5.127252 11.275185 19 C 5.686895 5.398750 4.754085 5.073489 11.463642 20 C 4.801849 4.315372 3.553541 4.521864 11.462421 21 C 5.792667 4.353046 3.768610 2.409317 9.945625 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251775 1.377656 6.860268 25 C 10.640890 8.983587 8.579219 2.458635 5.385824 26 C 11.817110 10.045026 9.752159 3.743095 4.826384 27 C 13.052003 11.345062 10.983967 4.878480 3.505833 28 C 13.232555 11.694452 11.182902 5.072188 2.591202 29 C 12.202179 10.805758 10.184574 4.219985 3.506254 30 C 10.875088 9.433786 8.845846 2.835835 4.827425 31 C 14.591539 13.099021 12.550820 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195917 33 H 2.149227 3.226973 2.128932 7.345491 14.520657 34 H 5.902488 4.280715 4.497705 4.100744 11.201947 35 H 7.461624 6.978964 6.604418 5.587439 11.056988 36 H 6.046036 4.896157 4.044031 2.566964 9.704907 37 H 10.040499 8.017499 8.055490 3.346295 7.734352 38 H 11.857099 9.960833 9.809821 4.102908 5.626899 39 H 13.959925 12.182701 11.890823 5.843226 3.488354 40 H 12.521304 11.278905 10.552427 4.848579 3.489119 41 H 10.100296 8.806530 8.111315 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954374 12.123722 43 H 4.151341 2.778082 2.083249 5.079801 12.381227 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568246 0.000000 16 C 5.115318 5.056898 3.898079 2.589621 1.478262 17 C 5.832454 5.738396 4.983891 3.819809 2.449376 18 C 6.394709 5.870139 5.300775 4.368356 2.816526 19 C 5.872706 4.960472 4.503156 3.885030 2.437971 20 C 4.941526 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687348 23 C 8.502966 8.397654 6.064549 4.789325 4.902381 24 C 8.808652 8.382627 6.024781 4.833239 4.740563 25 C 10.211014 9.655028 7.301659 6.185093 5.972344 26 C 11.292110 10.882311 8.499734 7.339219 7.180914 27 C 12.584743 12.072598 9.697706 8.585132 8.354449 28 C 12.902696 12.175455 9.859673 8.844165 8.507136 29 C 11.977336 11.100034 8.855483 7.920880 7.522295 30 C 10.613429 9.796983 7.528768 6.552888 6.197223 31 C 14.299127 13.510752 11.216155 10.236598 9.862484 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195348 5.483971 4.174865 2.766702 2.218417 35 H 7.450247 6.917074 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728460 5.882162 38 H 11.217547 11.003622 8.618951 7.404098 7.349539 39 H 13.432454 13.013855 10.621753 9.482099 9.286612 40 H 12.407601 11.373435 9.224113 8.393348 7.923950 41 H 9.942220 8.981108 6.797820 5.919265 5.502416 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743268 4.084230 3.662962 2.647669 22 C 3.118374 4.179776 4.712356 4.634716 3.879838 23 C 4.785094 5.671175 6.420943 6.698379 6.157611 24 C 4.861547 5.630309 6.081332 6.237287 5.773994 25 C 6.106576 6.701534 6.967090 7.141647 6.827675 26 C 7.154025 7.720928 8.096431 8.395842 8.117448 27 C 8.358950 8.824567 9.067575 9.361508 9.173715 28 C 8.657181 9.037978 9.059129 9.245272 9.129727 29 C 7.821867 8.191409 8.071164 8.128357 8.010735 30 C 6.520589 6.991234 6.967483 7.001141 6.781833 31 C 10.016587 10.325665 10.263494 10.451439 10.405237 32 H 5.662573 6.310549 6.998011 6.627915 5.797521 33 H 5.513412 6.102364 5.985129 4.898261 3.913943 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477772 4.397461 4.404465 3.726553 2.718501 37 H 5.621055 6.457004 7.293889 7.672468 7.171129 38 H 7.189012 7.816425 8.373390 8.753915 8.425459 39 H 9.205905 9.663650 9.977358 10.338689 10.160376 40 H 8.326048 8.617544 8.320677 8.282699 8.231472 41 H 5.995340 6.455472 6.288844 6.172824 5.936920 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478682 10.911473 33 H 5.010432 6.458292 8.786858 8.609059 9.785829 34 H 2.952023 3.072491 4.321414 4.695970 6.030479 35 H 4.931570 5.375932 6.850082 6.427585 7.134220 36 H 1.084756 2.125643 4.475358 3.908032 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207051 7.351567 43 H 3.058295 4.074053 6.035940 6.088352 7.362431 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643397 12.776005 11.401620 33 H 11.073972 12.194319 12.174845 11.023098 9.775346 34 H 6.935567 8.212494 8.681221 7.985601 6.665578 35 H 8.198862 9.057259 8.981783 8.026059 7.048360 36 H 6.270951 7.330048 7.305121 6.205932 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632107 9.740520 9.747875 8.641041 7.374946 43 H 8.488636 9.694628 9.918456 8.981534 7.667517 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461628 4.166458 0.000000 34 H 10.071451 5.609852 6.085946 0.000000 35 H 10.100481 8.019546 6.977646 4.187812 0.000000 36 H 8.619198 6.900443 4.881779 3.961064 5.186521 37 H 6.628317 9.737199 9.759495 5.031796 7.667884 38 H 4.579089 11.772760 11.295614 6.810939 8.526409 39 H 2.673642 14.052288 13.176604 8.979845 9.941922 40 H 2.673776 13.254801 11.196084 8.609008 8.220140 41 H 4.593491 10.782643 8.885078 6.286960 6.419651 42 H 11.050445 5.198708 2.576512 4.789809 6.249699 43 H 11.273974 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514527 6.336643 4.950947 4.298020 0.000000 41 H 4.098035 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476494 8.882447 10.717455 8.887545 43 H 3.194804 6.906397 8.552358 10.579221 9.395735 41 42 43 41 H 0.000000 42 H 6.536438 0.000000 43 H 7.011097 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202530 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4408076738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000027 0.000018 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1204 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000982 0.000000079 -0.000000508 2 9 0.000000671 0.000001935 -0.000000460 3 9 0.000001325 -0.000000110 0.000000676 4 8 -0.000000432 -0.000000017 -0.000000212 5 1 -0.000000397 0.000000071 -0.000000229 6 7 0.000000882 -0.000000130 0.000000473 7 7 0.000000077 -0.000000052 0.000000087 8 7 0.000000440 -0.000000431 0.000000381 9 7 -0.000000269 -0.000000232 0.000000000 10 7 -0.000000679 -0.000000552 0.000000016 11 6 0.000000369 0.000000064 0.000000124 12 6 0.000000879 -0.000000385 0.000000619 13 6 0.000000251 -0.000000644 0.000000346 14 6 0.000000090 -0.000000151 0.000000117 15 6 0.000000510 0.000000276 0.000000135 16 6 0.000000336 0.000000877 -0.000000201 17 6 0.000000685 0.000001368 -0.000000203 18 6 0.000001325 0.000001299 0.000000111 19 6 0.000001434 0.000000744 0.000000424 20 6 0.000001157 0.000000340 0.000000406 21 6 0.000000109 -0.000000225 0.000000135 22 6 -0.000000359 -0.000000147 -0.000000116 23 6 -0.000001169 0.000000049 -0.000000578 24 6 -0.000000729 -0.000000144 -0.000000316 25 6 -0.000000725 -0.000000240 -0.000000260 26 6 -0.000001197 -0.000000135 -0.000000500 27 6 -0.000001170 -0.000000203 -0.000000463 28 6 -0.000000686 -0.000000395 -0.000000136 29 6 -0.000000243 -0.000000546 0.000000130 30 6 -0.000000239 -0.000000413 0.000000067 31 6 -0.000000639 -0.000000598 -0.000000273 32 1 0.000000209 0.000000332 -0.000000036 33 1 0.000001254 -0.000000631 0.000000855 34 1 -0.000000090 0.000000946 -0.000000428 35 1 0.000001527 0.000001552 0.000000096 36 1 0.000000366 -0.000000547 0.000000400 37 1 -0.000001552 0.000000159 -0.000000816 38 1 -0.000001557 0.000000018 -0.000000758 39 1 -0.000001528 -0.000000146 -0.000000681 40 1 0.000000152 -0.000000682 0.000000341 41 1 0.000000120 -0.000000511 0.000000256 42 1 0.000000606 -0.000000838 0.000000632 43 1 -0.000000132 -0.000001003 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000017 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.27D-11 DEPred=-2.66D-11 R=-8.55D-01 Trust test=-8.55D-01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.58716722D-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: 0.78997 0.21003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000022 0.000004 NO Predicted change in Energy=-2.246667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734420 5.275627 7.319848 2 9 0 -1.123711 7.877769 3.771929 3 9 0 3.834759 9.718645 3.963117 4 8 0 3.139279 5.677174 4.877660 5 1 0 3.376052 5.429666 3.957823 6 7 0 5.317184 7.407690 0.969226 7 7 0 4.494011 6.002641 2.518434 8 7 0 4.996592 7.113329 3.109811 9 7 0 2.017298 7.547417 8.471934 10 7 0 -0.449347 9.374764 15.437115 11 6 0 4.706601 6.229367 1.236537 12 6 0 5.477592 7.936971 2.169246 13 6 0 4.934303 7.259652 4.554744 14 6 0 3.530820 6.986907 5.059494 15 6 0 2.381036 8.044355 4.920949 16 6 0 1.044947 7.519992 4.567159 17 6 0 0.091348 8.347376 4.105505 18 6 0 0.283919 9.777840 4.192974 19 6 0 1.559348 10.217589 4.182311 20 6 0 2.589791 9.395659 4.384934 21 6 0 3.040278 7.614711 6.291615 22 6 0 2.291233 6.927547 7.363596 23 6 0 1.091176 5.481714 8.896181 24 6 0 1.333745 6.743510 9.357611 25 6 0 0.942742 7.293563 10.668698 26 6 0 0.246013 6.522719 11.606149 27 6 0 -0.114146 7.052538 12.832163 28 6 0 0.220536 8.374467 13.142558 29 6 0 0.916254 9.154820 12.215225 30 6 0 1.271283 8.614228 10.991325 31 6 0 -0.150201 8.927965 14.412047 32 1 0 4.411158 5.520659 0.476193 33 1 0 5.924896 8.892574 2.399254 34 1 0 0.837908 6.466517 4.696100 35 1 0 -0.579238 10.398152 4.428296 36 1 0 3.647479 8.419852 6.691303 37 1 0 0.581958 4.666752 9.388045 38 1 0 -0.021263 5.496607 11.382656 39 1 0 -0.653679 6.447280 13.551193 40 1 0 1.175474 10.179286 12.456067 41 1 0 1.810132 9.212318 10.267606 42 1 0 5.279390 8.256014 4.811002 43 1 0 5.595632 6.521771 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246693 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313443 0.981540 0.000000 6 N 7.596861 7.039975 4.062202 4.797272 4.075818 7 N 5.585470 6.053607 4.041091 2.739922 1.910491 8 N 5.634122 6.203296 2.977526 2.938952 2.485960 9 N 2.562880 5.662606 5.324173 4.204219 5.168005 10 N 9.352100 11.780166 12.252528 11.749574 12.726807 11 C 6.837409 6.567951 4.513248 4.002398 3.132935 12 C 6.900927 6.793327 3.015168 4.232009 3.728547 13 C 4.671339 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959191 1.379047 1.913800 15 C 3.720038 3.692052 2.415368 2.486031 2.958761 16 C 3.617990 2.337407 3.603053 2.806887 3.189797 17 C 4.739972 1.344683 3.989208 4.125056 4.395921 18 C 5.670205 2.401868 3.558764 5.043544 5.340712 19 C 5.856431 3.583570 2.339762 4.857474 5.125916 20 C 5.130307 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237227 2.400650 3.214616 22 C 1.743788 5.046270 4.662184 2.909037 3.875535 23 C 1.714952 6.074929 7.057900 4.514582 5.441576 24 C 2.543167 6.206889 6.648839 4.946412 5.920719 25 C 3.989188 7.223361 7.694777 6.401064 7.377734 26 C 4.705632 8.067671 9.028232 7.372822 8.335994 27 C 6.079492 9.153582 10.067867 8.703478 9.673113 28 C 6.767466 9.479578 9.956483 9.170768 10.148324 29 C 6.299385 8.779611 8.771137 8.418772 9.386803 30 C 4.984025 7.641862 7.562199 7.035098 8.002602 31 C 8.196991 10.736049 11.210942 10.596833 11.574254 32 H 7.352591 6.859492 5.487619 4.584222 3.633384 33 H 7.406392 7.252374 2.738016 4.923511 4.573563 34 H 3.017616 2.587213 4.482714 2.439741 2.839417 35 H 6.320945 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690343 8.095194 5.282463 6.154372 38 H 4.431440 8.050372 9.367180 7.234404 8.165438 39 H 6.775356 9.894505 11.080573 9.497882 10.454999 40 H 7.123134 9.273483 8.911463 9.030936 9.981061 41 H 4.918592 7.251363 6.640938 6.581443 7.521564 42 H 5.267241 6.497880 2.223772 3.351856 3.512671 43 H 4.666098 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630581 6.149551 0.000000 10 N 15.698474 14.237286 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602473 13 C 3.608941 2.433206 1.453658 4.892453 12.324097 14 C 4.483129 2.890242 2.442484 3.774873 11.368316 15 C 4.964114 3.795437 3.314840 3.603990 10.971362 16 C 5.586568 4.289017 4.231398 4.024113 11.127850 17 C 6.166735 5.234502 5.155162 4.838896 11.390929 18 C 6.429924 5.897549 5.521064 5.127268 11.275232 19 C 5.686895 5.398752 4.754086 5.073499 11.463674 20 C 4.801850 4.315374 3.553542 4.521870 11.462438 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251773 1.377656 6.860268 25 C 10.640890 8.983585 8.579217 2.458635 5.385824 26 C 11.817110 10.045025 9.752157 3.743095 4.826384 27 C 13.052003 11.345061 10.983964 4.878479 3.505833 28 C 13.232554 11.694450 11.182897 5.072188 2.591202 29 C 12.202178 10.805755 10.184567 4.219985 3.506254 30 C 10.875088 9.433783 8.845840 2.835835 4.827424 31 C 14.591538 13.099018 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195920 33 H 2.149227 3.226973 2.128933 7.345489 14.520651 34 H 5.902484 4.280712 4.497703 4.100759 11.201979 35 H 7.461623 6.978964 6.604418 5.587458 11.057047 36 H 6.046036 4.896158 4.044031 2.566959 9.704900 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809822 4.102908 5.626899 39 H 13.959924 12.182700 11.890821 5.843226 3.488354 40 H 12.521303 11.278901 10.552418 4.848579 3.489118 41 H 10.100296 8.806526 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123709 43 H 4.151342 2.778081 2.083249 5.079792 12.381203 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696115 1.568245 0.000000 16 C 5.115316 5.056896 3.898078 2.589621 1.478262 17 C 5.832452 5.738393 4.983891 3.819809 2.449376 18 C 6.394708 5.870138 5.300775 4.368356 2.816526 19 C 5.872708 4.960472 4.503156 3.885030 2.437971 20 C 4.941528 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902381 24 C 8.808652 8.382626 6.024778 4.833239 4.740568 25 C 10.211014 9.655026 7.301653 6.185092 5.972353 26 C 11.292110 10.882310 8.499732 7.339218 7.180919 27 C 12.584743 12.072596 9.697701 8.585132 8.354456 28 C 12.902696 12.175451 9.859663 8.844164 8.507149 29 C 11.977337 11.100030 8.855470 7.920877 7.522312 30 C 10.613429 9.796979 7.528756 6.552886 6.197239 31 C 14.299127 13.510748 11.216143 10.236596 9.862498 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195344 5.483967 4.174865 2.766702 2.218418 35 H 7.450247 6.917073 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001916 5.728461 5.882161 38 H 11.217547 11.003623 8.618952 7.404099 7.349538 39 H 13.432455 13.013853 10.621750 9.482098 9.286616 40 H 12.407601 11.373429 9.224097 8.393345 7.923970 41 H 9.942220 8.981103 6.797804 5.919262 5.502436 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662962 2.647668 22 C 3.118378 4.179781 4.712359 4.634717 3.879838 23 C 4.785097 5.671177 6.420944 6.698378 6.157610 24 C 4.861560 5.630325 6.081346 6.237295 5.773999 25 C 6.106595 6.701559 6.967114 7.141663 6.827684 26 C 7.154036 7.720943 8.096444 8.395849 8.117452 27 C 8.358966 8.824591 9.067597 9.361521 9.173722 28 C 8.657208 9.038017 9.059168 9.245298 9.129741 29 C 7.821902 8.191459 8.071215 8.128392 8.010754 30 C 6.520621 6.991279 6.967529 7.001173 6.781851 31 C 10.016616 10.325708 10.263537 10.451468 10.405253 32 H 5.662571 6.310547 6.998011 6.627917 5.797522 33 H 5.513410 6.102361 5.985127 4.898261 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397462 4.404465 3.726552 2.718500 37 H 5.621057 6.457005 7.293888 7.672466 7.171127 38 H 7.189012 7.816425 8.373387 8.753912 8.425457 39 H 9.205917 9.663667 9.977373 10.338697 10.160381 40 H 8.326089 8.617604 8.320741 8.282745 8.231497 41 H 5.995379 6.455527 6.288902 6.172866 5.936944 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609058 9.785826 34 H 2.952025 3.072497 4.321419 4.695984 6.030500 35 H 4.931571 5.375936 6.850083 6.427601 7.134249 36 H 1.084756 2.125643 4.475358 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207047 7.351560 43 H 3.058295 4.074051 6.035940 6.088345 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643399 12.776007 11.401623 33 H 11.073971 12.194317 12.174840 11.023092 9.775340 34 H 6.935581 8.212512 8.681248 7.985634 6.665609 35 H 8.198877 9.057286 8.981831 8.026122 7.048416 36 H 6.270949 7.330044 7.305114 6.205924 4.916736 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632104 9.740514 9.747864 8.641026 7.374933 43 H 8.488630 9.694617 9.918437 8.981509 7.667494 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071480 5.609847 6.085943 0.000000 35 H 10.100535 8.019545 6.977645 4.187812 0.000000 36 H 8.619191 6.900443 4.881780 3.961066 5.186521 37 H 6.628317 9.737199 9.759495 5.031800 7.667882 38 H 4.579088 11.772760 11.295614 6.810942 8.526406 39 H 2.673641 14.052289 13.176602 8.979859 9.941940 40 H 2.673776 13.254805 11.196076 8.609047 8.220220 41 H 4.593491 10.782646 8.885070 6.286996 6.419722 42 H 11.050432 5.198708 2.576512 4.789809 6.249699 43 H 11.273952 4.796801 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476495 8.882448 10.717451 8.887526 43 H 3.194805 6.906398 8.552360 10.579215 9.395704 41 42 43 41 H 0.000000 42 H 6.536421 0.000000 43 H 7.011069 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402804391 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000004 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3309 319. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000977 0.000000099 -0.000000508 2 9 0.000000563 0.000001891 -0.000000474 3 9 0.000001293 -0.000000096 0.000000688 4 8 -0.000000442 0.000000020 -0.000000217 5 1 -0.000000374 0.000000093 -0.000000208 6 7 0.000000878 -0.000000068 0.000000448 7 7 0.000000079 -0.000000115 0.000000047 8 7 0.000000394 -0.000000369 0.000000310 9 7 -0.000000308 -0.000000259 -0.000000106 10 7 -0.000000628 -0.000000700 -0.000000326 11 6 0.000000342 0.000000078 0.000000216 12 6 0.000000954 -0.000000460 0.000000604 13 6 0.000000246 -0.000000668 0.000000428 14 6 -0.000000007 -0.000000235 0.000000088 15 6 0.000000525 0.000000341 0.000000078 16 6 0.000000333 0.000000926 -0.000000194 17 6 0.000000848 0.000001367 -0.000000153 18 6 0.000001296 0.000001214 0.000000142 19 6 0.000001535 0.000000805 0.000000397 20 6 0.000001109 0.000000284 0.000000378 21 6 0.000000098 -0.000000261 0.000000182 22 6 -0.000000271 -0.000000114 -0.000000077 23 6 -0.000001117 0.000000043 -0.000000570 24 6 -0.000000739 -0.000000120 -0.000000252 25 6 -0.000000714 -0.000000226 -0.000000228 26 6 -0.000001122 -0.000000134 -0.000000572 27 6 -0.000001187 -0.000000389 -0.000000509 28 6 -0.000000686 -0.000000498 -0.000000277 29 6 -0.000000154 -0.000000410 -0.000000039 30 6 -0.000000263 -0.000000495 0.000000005 31 6 -0.000000781 -0.000000278 0.000000407 32 1 0.000000204 0.000000358 -0.000000042 33 1 0.000001235 -0.000000639 0.000000852 34 1 -0.000000091 0.000000958 -0.000000425 35 1 0.000001515 0.000001589 0.000000109 36 1 0.000000366 -0.000000549 0.000000398 37 1 -0.000001579 0.000000144 -0.000000814 38 1 -0.000001539 0.000000006 -0.000000734 39 1 -0.000001521 -0.000000160 -0.000000639 40 1 0.000000109 -0.000000638 0.000000347 41 1 0.000000081 -0.000000492 0.000000262 42 1 0.000000601 -0.000000836 0.000000625 43 1 -0.000000102 -0.000001006 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000653 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 0.000000051 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -9.09D-12 DEPred=-2.25D-12 R= 4.05D+00 Trust test= 4.05D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.35453804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35752 0.64248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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-0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.719321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734455 5.275612 7.319859 2 9 0 -1.123712 7.877792 3.771975 3 9 0 3.834770 9.718641 3.963119 4 8 0 3.139278 5.677170 4.877654 5 1 0 3.376044 5.429664 3.957815 6 7 0 5.317165 7.407692 0.969212 7 7 0 4.493993 6.002641 2.518419 8 7 0 4.996585 7.113324 3.109798 9 7 0 2.017310 7.547411 8.471934 10 7 0 -0.449400 9.374780 15.437087 11 6 0 4.706576 6.229372 1.236522 12 6 0 5.477584 7.936967 2.169233 13 6 0 4.934307 7.259641 4.554732 14 6 0 3.530827 6.986900 5.059491 15 6 0 2.381048 8.044355 4.920960 16 6 0 1.044953 7.520000 4.567180 17 6 0 0.091353 8.347391 4.105539 18 6 0 0.283932 9.777853 4.193011 19 6 0 1.559364 10.217596 4.182336 20 6 0 2.589804 9.395660 4.384947 21 6 0 3.040297 7.614702 6.291619 22 6 0 2.291254 6.927538 7.363601 23 6 0 1.091204 5.481702 8.896190 24 6 0 1.333760 6.743503 9.357613 25 6 0 0.942745 7.293561 10.668695 26 6 0 0.246027 6.522713 11.606151 27 6 0 -0.114146 7.052536 12.832159 28 6 0 0.220512 8.374474 13.142542 29 6 0 0.916220 9.154831 12.215205 30 6 0 1.271262 8.614234 10.991311 31 6 0 -0.150241 8.927977 14.412025 32 1 0 4.411124 5.520670 0.476176 33 1 0 5.924895 8.892566 2.399243 34 1 0 0.837908 6.466526 4.696121 35 1 0 -0.579218 10.398169 4.428344 36 1 0 3.647506 8.419838 6.691305 37 1 0 0.581991 4.666739 9.388055 38 1 0 -0.021230 5.496594 11.382666 39 1 0 -0.653671 6.447275 13.551192 40 1 0 1.175420 10.179304 12.456038 41 1 0 1.810104 9.212327 10.267588 42 1 0 5.279401 8.256000 4.810992 43 1 0 5.595637 6.521755 5.015346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246708 0.000000 3 F 5.951431 5.292618 0.000000 4 O 2.845899 4.923245 4.201615 0.000000 5 H 3.744581 5.125980 4.313441 0.981540 0.000000 6 N 7.596861 7.039984 4.062199 4.797272 4.075818 7 N 5.585468 6.053610 4.041087 2.739922 1.910490 8 N 5.634118 6.203300 2.977523 2.938953 2.485960 9 N 2.562880 5.662578 5.324172 4.204220 5.168006 10 N 9.352100 11.780090 12.252522 11.749577 12.726808 11 C 6.837408 6.567958 4.513244 4.002398 3.132935 12 C 6.900926 6.793335 3.015166 4.232009 3.728547 13 C 4.671333 6.139578 2.757838 2.414668 2.476551 14 C 3.356296 4.910817 2.959192 1.379046 1.913800 15 C 3.720045 3.692053 2.415368 2.486031 2.958762 16 C 3.618001 2.337407 3.603053 2.806887 3.189799 17 C 4.739986 1.344683 3.989208 4.125056 4.395924 18 C 5.670218 2.401868 3.558765 5.043544 5.340713 19 C 5.856441 3.583570 2.339762 4.857474 5.125917 20 C 5.130314 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874095 3.237230 2.400651 3.214616 22 C 1.743788 5.046262 4.662186 2.909037 3.875535 23 C 1.714952 6.074922 7.057902 4.514581 5.441575 24 C 2.543167 6.206863 6.648839 4.946413 5.920719 25 C 3.989188 7.223318 7.694775 6.401065 7.377734 26 C 4.705632 8.067635 9.028231 7.372822 8.335994 27 C 6.079492 9.153535 10.067865 8.703479 9.673113 28 C 6.767467 9.479513 9.956478 9.170770 10.148325 29 C 6.299385 8.779538 8.771131 8.418775 9.386804 30 C 4.984025 7.641798 7.562194 7.035100 8.002604 31 C 8.196991 10.735977 11.210936 10.596835 11.574255 32 H 7.352592 6.859499 5.487615 4.584222 3.633384 33 H 7.406390 7.252381 2.738016 4.923511 4.573563 34 H 3.017627 2.587214 4.482714 2.439741 2.839420 35 H 6.320960 2.660751 4.490154 6.026352 6.368009 36 H 3.733765 5.619682 3.027368 3.327139 4.060394 37 H 2.444654 6.690339 8.095197 5.282462 6.154372 38 H 4.431440 8.050354 9.367182 7.234404 8.165437 39 H 6.775355 9.894463 11.080572 9.497883 10.454999 40 H 7.123134 9.273399 8.911455 9.030939 9.981063 41 H 4.918592 7.251294 6.640931 6.581446 7.521566 42 H 5.267235 6.497881 2.223772 3.351856 3.512670 43 H 4.666088 6.966668 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149554 0.000000 10 N 15.698475 14.237290 13.665101 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602479 13 C 3.608941 2.433207 1.453658 4.892459 12.324113 14 C 4.483130 2.890242 2.442484 3.774874 11.368319 15 C 4.964115 3.795436 3.314839 3.603981 10.971344 16 C 5.586572 4.289018 4.231400 4.024094 11.127811 17 C 6.166741 5.234505 5.155165 4.838872 11.390870 18 C 6.429928 5.897550 5.521065 5.127246 11.275171 19 C 5.686896 5.398750 4.754085 5.073485 11.463633 20 C 4.801849 4.315372 3.553541 4.521862 11.462417 21 C 5.792667 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251775 1.377656 6.860268 25 C 10.640891 8.983587 8.579220 2.458635 5.385824 26 C 11.817110 10.045026 9.752160 3.743095 4.826384 27 C 13.052003 11.345063 10.983968 4.878480 3.505833 28 C 13.232555 11.694453 11.182903 5.072188 2.591202 29 C 12.202179 10.805758 10.184575 4.219985 3.506254 30 C 10.875089 9.433786 8.845847 2.835835 4.827425 31 C 14.591539 13.099021 12.550821 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195916 33 H 2.149227 3.226973 2.128932 7.345492 14.520660 34 H 5.902490 4.280716 4.497706 4.100739 11.201940 35 H 7.461627 6.978964 6.604419 5.587432 11.056970 36 H 6.046036 4.896157 4.044030 2.566965 9.704909 37 H 10.040499 8.017499 8.055490 3.346295 7.734352 38 H 11.857099 9.960833 9.809823 4.102908 5.626899 39 H 13.959925 12.182701 11.890824 5.843226 3.488354 40 H 12.521304 11.278905 10.552428 4.848579 3.489119 41 H 10.100297 8.806530 8.111315 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954375 12.123726 43 H 4.151341 2.778082 2.083250 5.079803 12.381232 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143920 2.696114 1.568245 0.000000 16 C 5.115319 5.056900 3.898079 2.589621 1.478262 17 C 5.832456 5.738398 4.983892 3.819809 2.449376 18 C 6.394711 5.870141 5.300775 4.368356 2.816526 19 C 5.872707 4.960474 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687348 23 C 8.502966 8.397654 6.064549 4.789325 4.902380 24 C 8.808651 8.382627 6.024782 4.833239 4.740561 25 C 10.211014 9.655029 7.301661 6.185093 5.972342 26 C 11.292110 10.882312 8.499737 7.339219 7.180911 27 C 12.584743 12.072599 9.697709 8.585133 8.354446 28 C 12.902695 12.175456 9.859675 8.844166 8.507133 29 C 11.977336 11.100035 8.855485 7.920880 7.522293 30 C 10.613428 9.796984 7.528770 6.552888 6.197222 31 C 14.299127 13.510754 11.216158 10.236598 9.862481 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195350 5.483972 4.174865 2.766702 2.218417 35 H 7.450249 6.917077 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728460 5.882162 38 H 11.217547 11.003623 8.618953 7.404098 7.349535 39 H 13.432454 13.013856 10.621757 9.482099 9.286608 40 H 12.407601 11.373436 9.224115 8.393348 7.923948 41 H 9.942220 8.981109 6.797820 5.919265 5.502415 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084229 3.662962 2.647669 22 C 3.118373 4.179775 4.712354 4.634715 3.879838 23 C 4.785093 5.671173 6.420941 6.698378 6.157611 24 C 4.861544 5.630303 6.081327 6.237284 5.773993 25 C 6.106570 6.701525 6.967081 7.141642 6.827673 26 C 7.154017 7.720916 8.096420 8.395834 8.117444 27 C 8.358941 8.824555 9.067562 9.361499 9.173710 28 C 8.657174 9.037966 9.059117 9.245264 9.129723 29 C 7.821862 8.191401 8.071155 8.128350 8.010732 30 C 6.520585 6.991227 6.967476 7.001137 6.781831 31 C 10.016579 10.325653 10.263481 10.451430 10.405233 32 H 5.662574 6.310551 6.998013 6.627916 5.797520 33 H 5.513414 6.102367 5.985132 4.898264 3.913944 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397461 4.404464 3.726553 2.718502 37 H 5.621055 6.457004 7.293888 7.672468 7.171129 38 H 7.189003 7.816412 8.373377 8.753907 8.425455 39 H 9.205896 9.663636 9.977344 10.338679 10.160371 40 H 8.326043 8.617537 8.320669 8.282694 8.231470 41 H 5.995338 6.455468 6.288840 6.172822 5.936920 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342325 9.050967 9.478682 10.911472 33 H 5.010433 6.458292 8.786858 8.609060 9.785831 34 H 2.952023 3.072490 4.321413 4.695966 6.030474 35 H 4.931569 5.375930 6.850080 6.427578 7.134209 36 H 1.084756 2.125644 4.475358 3.908032 4.940027 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064184 4.650133 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207052 7.351568 43 H 3.058294 4.074053 6.035940 6.088354 7.362434 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643396 12.776004 11.401620 33 H 11.073974 12.194321 12.174847 11.023100 9.775347 34 H 6.935560 8.212486 8.681214 7.985596 6.665573 35 H 8.198847 9.057243 8.981768 8.026047 7.048350 36 H 6.270953 7.330049 7.305122 6.205933 4.916745 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632110 9.740523 9.747878 8.641043 7.374948 43 H 8.488641 9.694633 9.918461 8.981537 7.667519 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461630 4.166459 0.000000 34 H 10.071443 5.609853 6.085948 0.000000 35 H 10.100464 8.019548 6.977649 4.187812 0.000000 36 H 8.619200 6.900443 4.881780 3.961064 5.186520 37 H 6.628317 9.737198 9.759495 5.031796 7.667883 38 H 4.579089 11.772759 11.295616 6.810930 8.526394 39 H 2.673642 14.052287 13.176606 8.979836 9.941904 40 H 2.673776 13.254801 11.196086 8.609004 8.220129 41 H 4.593491 10.782643 8.885079 6.286958 6.419646 42 H 11.050448 5.198708 2.576512 4.789809 6.249698 43 H 11.273979 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634293 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514528 6.336643 4.950947 4.298020 0.000000 41 H 4.098035 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882450 10.717459 8.887547 43 H 3.194804 6.906396 8.552363 10.579228 9.395737 41 42 43 41 H 0.000000 42 H 6.536439 0.000000 43 H 7.011098 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202532 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409364227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000012 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1996 767. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000995 0.000000100 -0.000000531 2 9 0.000000590 0.000001908 -0.000000486 3 9 0.000001441 -0.000000062 0.000000630 4 8 -0.000000437 -0.000000003 -0.000000194 5 1 -0.000000387 0.000000093 -0.000000233 6 7 0.000000887 -0.000000142 0.000000505 7 7 0.000000047 -0.000000119 0.000000076 8 7 0.000000453 -0.000000401 0.000000419 9 7 -0.000000244 -0.000000237 0.000000024 10 7 -0.000000659 -0.000000561 0.000000017 11 6 0.000000391 0.000000102 0.000000095 12 6 0.000000875 -0.000000371 0.000000551 13 6 0.000000233 -0.000000656 0.000000379 14 6 0.000000109 -0.000000100 0.000000109 15 6 0.000000388 0.000000111 0.000000146 16 6 0.000000387 0.000000883 -0.000000186 17 6 0.000000825 0.000001382 -0.000000181 18 6 0.000001280 0.000001296 0.000000122 19 6 0.000001366 0.000000832 0.000000386 20 6 0.000001123 0.000000260 0.000000501 21 6 0.000000105 -0.000000224 0.000000114 22 6 -0.000000365 -0.000000164 -0.000000133 23 6 -0.000001190 0.000000049 -0.000000582 24 6 -0.000000714 -0.000000128 -0.000000308 25 6 -0.000000730 -0.000000244 -0.000000258 26 6 -0.000001200 -0.000000131 -0.000000500 27 6 -0.000001166 -0.000000214 -0.000000472 28 6 -0.000000674 -0.000000404 -0.000000150 29 6 -0.000000237 -0.000000547 0.000000126 30 6 -0.000000242 -0.000000410 0.000000066 31 6 -0.000000664 -0.000000580 -0.000000251 32 1 0.000000217 0.000000330 -0.000000024 33 1 0.000001248 -0.000000639 0.000000857 34 1 -0.000000083 0.000000999 -0.000000435 35 1 0.000001544 0.000001546 0.000000083 36 1 0.000000371 -0.000000541 0.000000397 37 1 -0.000001557 0.000000157 -0.000000814 38 1 -0.000001558 0.000000019 -0.000000759 39 1 -0.000001525 -0.000000148 -0.000000675 40 1 0.000000155 -0.000000680 0.000000344 41 1 0.000000114 -0.000000510 0.000000255 42 1 0.000000606 -0.000000846 0.000000631 43 1 -0.000000128 -0.000001007 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000028 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -6.37D-12 DEPred=-1.72D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.45500632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72287 0.27713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 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-0.00000 -3.14154 D90 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D91 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.240536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734435 5.275620 7.319853 2 9 0 -1.123711 7.877781 3.771951 3 9 0 3.834765 9.718643 3.963120 4 8 0 3.139278 5.677172 4.877657 5 1 0 3.376047 5.429665 3.957819 6 7 0 5.317175 7.407692 0.969219 7 7 0 4.494001 6.002641 2.518426 8 7 0 4.996589 7.113326 3.109805 9 7 0 2.017304 7.547414 8.471934 10 7 0 -0.449373 9.374772 15.437101 11 6 0 4.706588 6.229370 1.236529 12 6 0 5.477589 7.936969 2.169240 13 6 0 4.934305 7.259645 4.554739 14 6 0 3.530824 6.986903 5.059492 15 6 0 2.381042 8.044355 4.920955 16 6 0 1.044950 7.519996 4.567169 17 6 0 0.091351 8.347384 4.105521 18 6 0 0.283926 9.777847 4.192993 19 6 0 1.559357 10.217593 4.182324 20 6 0 2.589798 9.395660 4.384941 21 6 0 3.040287 7.614706 6.291617 22 6 0 2.291243 6.927542 7.363598 23 6 0 1.091188 5.481709 8.896185 24 6 0 1.333752 6.743507 9.357612 25 6 0 0.942744 7.293562 10.668697 26 6 0 0.246023 6.522715 11.606151 27 6 0 -0.114143 7.052536 12.832162 28 6 0 0.220524 8.374471 13.142550 29 6 0 0.916235 9.154827 12.215214 30 6 0 1.271270 8.614232 10.991317 31 6 0 -0.150221 8.927971 14.412036 32 1 0 4.411141 5.520666 0.476184 33 1 0 5.924897 8.892570 2.399249 34 1 0 0.837908 6.466521 4.696110 35 1 0 -0.579227 10.398161 4.428320 36 1 0 3.647493 8.419844 6.691304 37 1 0 0.581971 4.666747 9.388049 38 1 0 -0.021241 5.496599 11.382664 39 1 0 -0.653670 6.447276 13.551195 40 1 0 1.175443 10.179297 12.456050 41 1 0 1.810113 9.212324 10.267595 42 1 0 5.279396 8.256006 4.810998 43 1 0 5.595634 6.521761 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596862 7.039979 4.062201 4.797272 4.075818 7 N 5.585469 6.053607 4.041089 2.739922 1.910490 8 N 5.634121 6.203297 2.977525 2.938953 2.485960 9 N 2.562880 5.662593 5.324172 4.204220 5.168005 10 N 9.352100 11.780129 12.252524 11.749576 12.726808 11 C 6.837409 6.567953 4.513246 4.002398 3.132935 12 C 6.900927 6.793331 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958761 16 C 3.617994 2.337407 3.603053 2.806887 3.189797 17 C 4.739978 1.344683 3.989208 4.125056 4.395922 18 C 5.670210 2.401868 3.558765 5.043544 5.340712 19 C 5.856435 3.583570 2.339762 4.857474 5.125916 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074925 7.057901 4.514582 5.441576 24 C 2.543167 6.206877 6.648839 4.946412 5.920719 25 C 3.989188 7.223341 7.694776 6.401065 7.377734 26 C 4.705632 8.067656 9.028231 7.372822 8.335994 27 C 6.079492 9.153562 10.067866 8.703479 9.673113 28 C 6.767467 9.479546 9.956479 9.170769 10.148325 29 C 6.299385 8.779574 8.771133 8.418774 9.386803 30 C 4.984025 7.641829 7.562195 7.035099 8.002603 31 C 8.196991 10.736014 11.210938 10.596834 11.574255 32 H 7.352592 6.859494 5.487617 4.584222 3.633384 33 H 7.406392 7.252377 2.738017 4.923511 4.573563 34 H 3.017621 2.587214 4.482714 2.439741 2.839418 35 H 6.320951 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282463 6.154373 38 H 4.431440 8.050368 9.367181 7.234404 8.165438 39 H 6.775355 9.894488 11.080572 9.497883 10.454999 40 H 7.123134 9.273439 8.911457 9.030937 9.981062 41 H 4.918592 7.251326 6.640933 6.581445 7.521565 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795436 3.314839 3.603985 10.971353 16 C 5.586569 4.289017 4.231399 4.024104 11.127831 17 C 6.166737 5.234502 5.155163 4.838885 11.390900 18 C 6.429925 5.897549 5.521064 5.127258 11.275202 19 C 5.686896 5.398750 4.754085 5.073492 11.463653 20 C 4.801849 4.315373 3.553542 4.521866 11.462427 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752158 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878480 3.505833 28 C 13.232555 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805757 10.184571 4.219985 3.506254 30 C 10.875088 9.433784 8.845844 2.835835 4.827425 31 C 14.591539 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902486 4.280713 4.497704 4.100750 11.201960 35 H 7.461624 6.978963 6.604418 5.587446 11.057009 36 H 6.046036 4.896157 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809822 4.102908 5.626899 39 H 13.959925 12.182701 11.890823 5.843226 3.488354 40 H 12.521303 11.278903 10.552423 4.848579 3.489119 41 H 10.100296 8.806528 8.111311 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151341 2.778082 2.083249 5.079797 12.381218 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568245 0.000000 16 C 5.115317 5.056898 3.898078 2.589621 1.478262 17 C 5.832453 5.738395 4.983891 3.819809 2.449376 18 C 6.394709 5.870139 5.300775 4.368356 2.816526 19 C 5.872707 4.960473 4.503156 3.885030 2.437971 20 C 4.941527 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382627 6.024780 4.833239 4.740565 25 C 10.211014 9.655028 7.301657 6.185093 5.972347 26 C 11.292110 10.882311 8.499734 7.339219 7.180915 27 C 12.584743 12.072597 9.697704 8.585132 8.354452 28 C 12.902696 12.175453 9.859669 8.844165 8.507141 29 C 11.977336 11.100032 8.855477 7.920879 7.522302 30 C 10.613428 9.796982 7.528763 6.552887 6.197230 31 C 14.299127 13.510751 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195346 5.483970 4.174865 2.766702 2.218417 35 H 7.450247 6.917075 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003623 8.618952 7.404098 7.349538 39 H 13.432454 13.013854 10.621753 9.482099 9.286613 40 H 12.407601 11.373432 9.224106 8.393347 7.923958 41 H 9.942219 8.981106 6.797813 5.919263 5.502425 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634716 3.879837 23 C 4.785095 5.671175 6.420942 6.698377 6.157610 24 C 4.861552 5.630314 6.081336 6.237289 5.773995 25 C 6.106583 6.701543 6.967098 7.141652 6.827678 26 C 7.154029 7.720932 8.096434 8.395843 8.117448 27 C 8.358955 8.824575 9.067581 9.361511 9.173716 28 C 8.657192 9.037992 9.059142 9.245281 9.129732 29 C 7.821881 8.191429 8.071183 8.128370 8.010742 30 C 6.520602 6.991252 6.967501 7.001153 6.781840 31 C 10.016598 10.325681 10.263509 10.451449 10.405243 32 H 5.662572 6.310547 6.998011 6.627916 5.797521 33 H 5.513412 6.102364 5.985130 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621055 6.457003 7.293887 7.672466 7.171127 38 H 7.189011 7.816422 8.373386 8.753911 8.425457 39 H 9.205909 9.663654 9.977361 10.338690 10.160377 40 H 8.326065 8.617569 8.320702 8.282717 8.231482 41 H 5.995357 6.455495 6.288868 6.172841 5.936930 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786859 8.609059 9.785828 34 H 2.952024 3.072494 4.321416 4.695976 6.030488 35 H 4.931570 5.375933 6.850081 6.427590 7.134230 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351564 43 H 3.058295 4.074052 6.035941 6.088350 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643398 12.776005 11.401621 33 H 11.073972 12.194318 12.174843 11.023095 9.775344 34 H 6.935572 8.212501 8.681232 7.985615 6.665591 35 H 8.198865 9.057267 8.981800 8.026083 7.048381 36 H 6.270950 7.330046 7.305118 6.205928 4.916740 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632106 9.740518 9.747871 8.641034 7.374941 43 H 8.488635 9.694625 9.918449 8.981524 7.667508 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071463 5.609849 6.085946 0.000000 35 H 10.100500 8.019545 6.977647 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961065 5.186520 37 H 6.628318 9.737199 9.759495 5.031797 7.667881 38 H 4.579089 11.772760 11.295615 6.810939 8.526404 39 H 2.673642 14.052289 13.176604 8.979850 9.941926 40 H 2.673776 13.254802 11.196081 8.609025 8.220172 41 H 4.593491 10.782644 8.885074 6.286976 6.419680 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273966 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514522 6.336644 4.950947 4.298020 0.000000 41 H 4.098029 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882448 10.717454 8.887537 43 H 3.194805 6.906398 8.552360 10.579220 9.395722 41 42 43 41 H 0.000000 42 H 6.536430 0.000000 43 H 7.011085 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406180269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000009 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2024 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3179 1135. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000964 0.000000072 -0.000000494 2 9 0.000000659 0.000001930 -0.000000446 3 9 0.000001237 -0.000000133 0.000000698 4 8 -0.000000441 -0.000000019 -0.000000234 5 1 -0.000000394 0.000000085 -0.000000202 6 7 0.000000878 -0.000000085 0.000000426 7 7 0.000000096 -0.000000036 0.000000075 8 7 0.000000417 -0.000000418 0.000000330 9 7 -0.000000317 -0.000000215 -0.000000061 10 7 -0.000000701 -0.000000575 -0.000000054 11 6 0.000000337 0.000000046 0.000000189 12 6 0.000000909 -0.000000442 0.000000665 13 6 0.000000268 -0.000000645 0.000000355 14 6 0.000000050 -0.000000219 0.000000090 15 6 0.000000594 0.000000390 0.000000115 16 6 0.000000325 0.000000901 -0.000000211 17 6 0.000000646 0.000001340 -0.000000207 18 6 0.000001332 0.000001278 0.000000123 19 6 0.000001595 0.000000703 0.000000435 20 6 0.000001122 0.000000379 0.000000340 21 6 0.000000118 -0.000000223 0.000000168 22 6 -0.000000331 -0.000000144 -0.000000082 23 6 -0.000001134 0.000000041 -0.000000575 24 6 -0.000000730 -0.000000159 -0.000000306 25 6 -0.000000712 -0.000000232 -0.000000254 26 6 -0.000001174 -0.000000149 -0.000000493 27 6 -0.000001152 -0.000000154 -0.000000437 28 6 -0.000000718 -0.000000408 -0.000000122 29 6 -0.000000278 -0.000000546 0.000000150 30 6 -0.000000249 -0.000000417 0.000000065 31 6 -0.000000602 -0.000000584 -0.000000252 32 1 0.000000198 0.000000345 -0.000000049 33 1 0.000001250 -0.000000630 0.000000853 34 1 -0.000000100 0.000000909 -0.000000423 35 1 0.000001498 0.000001581 0.000000117 36 1 0.000000368 -0.000000550 0.000000403 37 1 -0.000001557 0.000000154 -0.000000816 38 1 -0.000001543 0.000000000 -0.000000751 39 1 -0.000001515 -0.000000154 -0.000000685 40 1 0.000000127 -0.000000676 0.000000322 41 1 0.000000108 -0.000000501 0.000000248 42 1 0.000000601 -0.000000839 0.000000631 43 1 -0.000000123 -0.000001003 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000036 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 9.55D-12 DEPred=-4.24D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.04014979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806420D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 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2.07287 0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14013 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 0.00000 0.00000 -0.07544 D43 0.10062 0.00000 0.00000 -0.00000 -0.00000 0.10061 D44 2.67405 0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 -0.00000 -0.00000 -2.85202 D48 0.30403 -0.00000 0.00000 -0.00000 -0.00000 0.30402 D49 -0.25662 -0.00000 0.00000 -0.00000 -0.00000 -0.25663 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 -0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 -0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02924 D54 3.04149 0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18967 0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21533 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25662 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09038 0.00000 0.00000 0.00003 0.00003 -0.09034 D76 3.02405 0.00000 0.00000 0.00003 0.00003 3.02409 D77 1.24878 0.00000 0.00000 0.00003 0.00003 1.24881 D78 -1.91997 0.00000 0.00000 0.00003 0.00003 -1.91994 D79 -2.68707 0.00000 0.00000 0.00003 0.00003 -2.68704 D80 0.42736 0.00000 0.00000 0.00003 0.00003 0.42738 D81 0.00529 -0.00000 0.00000 -0.00000 -0.00000 0.00528 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D84 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D85 3.14030 -0.00000 0.00000 0.00002 0.00002 3.14033 D86 -0.00130 0.00000 0.00000 0.00003 0.00003 -0.00127 D87 -0.00205 0.00000 0.00000 0.00003 0.00003 -0.00202 D88 3.13953 0.00000 0.00000 0.00003 0.00003 3.13956 D89 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D90 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D91 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.451383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734484 5.275599 7.319868 2 9 0 -1.123712 7.877825 3.772020 3 9 0 3.834787 9.718635 3.963123 4 8 0 3.139273 5.677165 4.877646 5 1 0 3.376032 5.429663 3.957805 6 7 0 5.317145 7.407693 0.969198 7 7 0 4.493974 6.002640 2.518404 8 7 0 4.996578 7.113316 3.109785 9 7 0 2.017322 7.547404 8.471935 10 7 0 -0.449454 9.374797 15.437058 11 6 0 4.706550 6.229376 1.236507 12 6 0 5.477577 7.936960 2.169221 13 6 0 4.934311 7.259625 4.554720 14 6 0 3.530833 6.986892 5.059488 15 6 0 2.381061 8.044356 4.920970 16 6 0 1.044958 7.520013 4.567201 17 6 0 0.091360 8.347413 4.105574 18 6 0 0.283952 9.777873 4.193051 19 6 0 1.559387 10.217606 4.182364 20 6 0 2.589822 9.395661 4.384961 21 6 0 3.040317 7.614691 6.291622 22 6 0 2.291274 6.927528 7.363605 23 6 0 1.091229 5.481691 8.896196 24 6 0 1.333775 6.743496 9.357615 25 6 0 0.942748 7.293557 10.668692 26 6 0 0.246057 6.522700 11.606159 27 6 0 -0.114130 7.052529 12.832161 28 6 0 0.220486 8.374481 13.142526 29 6 0 0.916169 9.154847 12.215177 30 6 0 1.271226 8.614245 10.991290 31 6 0 -0.150282 8.927990 14.412002 32 1 0 4.411087 5.520679 0.476159 33 1 0 5.924897 8.892555 2.399233 34 1 0 0.837908 6.466539 4.696140 35 1 0 -0.579191 10.398195 4.428396 36 1 0 3.647535 8.419820 6.691308 37 1 0 0.582016 4.666728 9.388062 38 1 0 -0.021166 5.496569 11.382690 39 1 0 -0.653634 6.447260 13.551203 40 1 0 1.175338 10.179331 12.455996 41 1 0 1.810047 9.212345 10.267558 42 1 0 5.279414 8.255981 4.810983 43 1 0 5.595640 6.521732 5.015325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246722 0.000000 3 F 5.951435 5.292619 0.000000 4 O 2.845898 4.923246 4.201615 0.000000 5 H 3.744581 5.125984 4.313440 0.981540 0.000000 6 N 7.596861 7.039991 4.062195 4.797273 4.075818 7 N 5.585466 6.053615 4.041084 2.739922 1.910490 8 N 5.634115 6.203304 2.977521 2.938953 2.485959 9 N 2.562880 5.662550 5.324171 4.204221 5.168006 10 N 9.352100 11.780011 12.252515 11.749579 12.726809 11 C 6.837408 6.567965 4.513240 4.002398 3.132935 12 C 6.900924 6.793341 3.015163 4.232010 3.728547 13 C 4.671327 6.139579 2.757838 2.414668 2.476551 14 C 3.356295 4.910817 2.959193 1.379046 1.913800 15 C 3.720052 3.692053 2.415368 2.486032 2.958762 16 C 3.618013 2.337408 3.603053 2.806887 3.189801 17 C 4.739999 1.344683 3.989208 4.125056 4.395926 18 C 5.670230 2.401868 3.558765 5.043544 5.340715 19 C 5.856451 3.583571 2.339762 4.857474 5.125917 20 C 5.130321 4.058308 1.353586 3.791022 4.065677 21 C 2.869467 4.874092 3.237232 2.400651 3.214616 22 C 1.743788 5.046254 4.662187 2.909038 3.875535 23 C 1.714952 6.074916 7.057904 4.514580 5.441575 24 C 2.543168 6.206837 6.648839 4.946413 5.920720 25 C 3.989188 7.223276 7.694773 6.401066 7.377735 26 C 4.705631 8.067613 9.028232 7.372823 8.335994 27 C 6.079492 9.153498 10.067865 8.703480 9.673113 28 C 6.767467 9.479448 9.956473 9.170772 10.148326 29 C 6.299385 8.779454 8.771122 8.418778 9.386806 30 C 4.984025 7.641722 7.562186 7.035103 8.002605 31 C 8.196991 10.735904 11.210930 10.596837 11.574257 32 H 7.352593 6.859506 5.487610 4.584222 3.633384 33 H 7.406388 7.252386 2.738014 4.923511 4.573563 34 H 3.017638 2.587214 4.482714 2.439742 2.839424 35 H 6.320973 2.660751 4.490154 6.026352 6.368010 36 H 3.733762 5.619680 3.027371 3.327139 4.060394 37 H 2.444654 6.690335 8.095199 5.282461 6.154371 38 H 4.431440 8.050360 9.367187 7.234403 8.165437 39 H 6.775355 9.894439 11.080573 9.497883 10.454999 40 H 7.123135 9.273296 8.911442 9.030943 9.981065 41 H 4.918593 7.251201 6.640919 6.581450 7.521568 42 H 5.267230 6.497882 2.223774 3.351856 3.512670 43 H 4.666078 6.966669 3.798410 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630583 6.149557 0.000000 10 N 15.698476 14.237294 13.665109 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431581 12 C 1.321332 2.197953 1.339556 7.200647 14.602485 13 C 3.608941 2.433207 1.453658 4.892465 12.324129 14 C 4.483130 2.890242 2.442484 3.774876 11.368322 15 C 4.964115 3.795435 3.314839 3.603972 10.971325 16 C 5.586576 4.289021 4.231402 4.024076 11.127770 17 C 6.166746 5.234508 5.155167 4.838848 11.390809 18 C 6.429931 5.897551 5.521067 5.127223 11.275108 19 C 5.686897 5.398750 4.754085 5.073470 11.463590 20 C 4.801848 4.315371 3.553540 4.521854 11.462394 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169135 2.303219 7.766135 24 C 9.309884 7.570372 7.251777 1.377656 6.860268 25 C 10.640891 8.983588 8.579224 2.458635 5.385824 26 C 11.817110 10.045026 9.752161 3.743095 4.826383 27 C 13.052003 11.345064 10.983971 4.878480 3.505832 28 C 13.232556 11.694456 11.182910 5.072189 2.591202 29 C 12.202180 10.805763 10.184584 4.219985 3.506254 30 C 10.875089 9.433790 8.845855 2.835835 4.827425 31 C 14.591540 13.099025 12.550829 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195912 33 H 2.149227 3.226973 2.128932 7.345494 14.520668 34 H 5.902494 4.280719 4.497708 4.100721 11.201901 35 H 7.461631 6.978966 6.604420 5.587405 11.056890 36 H 6.046036 4.896157 4.044030 2.566970 9.704918 37 H 10.040499 8.017498 8.055489 3.346295 7.734352 38 H 11.857099 9.960832 9.809821 4.102908 5.626898 39 H 13.959925 12.182702 11.890826 5.843226 3.488354 40 H 12.521305 11.278911 10.552440 4.848580 3.489119 41 H 10.100298 8.806535 8.111327 2.457490 5.644064 42 H 3.934505 3.309136 2.068756 4.954381 12.123743 43 H 4.151341 2.778082 2.083250 5.079814 12.381262 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143920 2.696114 1.568245 0.000000 16 C 5.115322 5.056903 3.898079 2.589621 1.478262 17 C 5.832461 5.738402 4.983893 3.819809 2.449376 18 C 6.394713 5.870144 5.300776 4.368355 2.816526 19 C 5.872707 4.960474 4.503156 3.885030 2.437971 20 C 4.941525 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871146 2.617057 2.687346 23 C 8.502965 8.397654 6.064548 4.789325 4.902380 24 C 8.808651 8.382629 6.024786 4.833240 4.740555 25 C 10.211014 9.655032 7.301669 6.185095 5.972331 26 C 11.292109 10.882313 8.499740 7.339219 7.180907 27 C 12.584742 12.072601 9.697715 8.585134 8.354438 28 C 12.902695 12.175461 9.859688 8.844168 8.507117 29 C 11.977336 11.100042 8.855503 7.920883 7.522271 30 C 10.613428 9.796990 7.528786 6.552891 6.197200 31 C 14.299126 13.510759 11.216172 10.236600 9.862463 32 H 1.080591 3.137239 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195354 5.483976 4.174866 2.766701 2.218417 35 H 7.450253 6.917080 6.345493 5.378435 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268306 9.315181 7.001913 5.728459 5.882163 38 H 11.217546 11.003622 8.618950 7.404097 7.349540 39 H 13.432453 13.013857 10.621759 9.482099 9.286604 40 H 12.407601 11.373444 9.224138 8.393352 7.923920 41 H 9.942220 8.981116 6.797842 5.919269 5.502387 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345198 1.333580 0.000000 21 C 2.638949 3.743266 4.084227 3.662962 2.647670 22 C 3.118367 4.179768 4.712348 4.634713 3.879837 23 C 4.785090 5.671169 6.420939 6.698378 6.157612 24 C 4.861528 5.630283 6.081308 6.237272 5.773987 25 C 6.106547 6.701492 6.967049 7.141620 6.827662 26 C 7.154006 7.720900 8.096405 8.395826 8.117441 27 C 8.358923 8.824527 9.067535 9.361482 9.173702 28 C 8.657140 9.037915 9.059064 9.245229 9.129704 29 C 7.821816 8.191333 8.071083 8.128300 8.010705 30 C 6.520541 6.991164 6.967410 7.001091 6.781806 31 C 10.016541 10.325595 10.263422 10.451390 10.405212 32 H 5.662577 6.310555 6.998016 6.627916 5.797519 33 H 5.513416 6.102370 5.985134 4.898264 3.913944 34 H 1.081343 2.108030 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477771 4.397459 4.404463 3.726552 2.718503 37 H 5.621054 6.457001 7.293887 7.672469 7.171131 38 H 7.189008 7.816419 8.373385 8.753915 8.425461 39 H 9.205884 9.663618 9.977328 10.338671 10.160368 40 H 8.325987 8.617453 8.320577 8.282629 8.231434 41 H 5.995283 6.455389 6.288754 6.172760 5.936885 42 H 4.304845 5.236589 5.258578 4.252263 2.951994 43 H 4.680393 5.870081 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478626 5.512678 4.953621 3.762270 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822995 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342325 9.050967 9.478681 10.911471 33 H 5.010432 6.458293 8.786858 8.609062 9.785834 34 H 2.952021 3.072483 4.321408 4.695949 6.030450 35 H 4.931567 5.375924 6.850077 6.427556 7.134169 36 H 1.084756 2.125645 4.475359 3.908036 4.940032 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932174 6.144264 5.894665 4.629258 3.402388 41 H 4.458041 3.726247 4.039197 2.673958 2.143563 42 H 2.759909 4.148452 6.475071 6.207056 7.351577 43 H 3.058294 4.074055 6.035939 6.088362 7.362449 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247450 13.643393 12.776000 11.401617 33 H 11.073975 12.194324 12.174853 11.023109 9.775355 34 H 6.935547 8.212466 8.681180 7.985552 6.665532 35 H 8.198829 9.057209 8.981702 8.025957 7.048270 36 H 6.270955 7.330053 7.305130 6.205945 4.916756 37 H 2.911607 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632113 9.740530 9.747892 8.641063 7.374966 43 H 8.488647 9.694645 9.918485 8.981570 7.667550 31 32 33 34 35 31 C 0.000000 32 H 15.054021 0.000000 33 H 13.461637 4.166458 0.000000 34 H 10.071406 5.609857 6.085951 0.000000 35 H 10.100389 8.019551 6.977651 4.187812 0.000000 36 H 8.619208 6.900443 4.881779 3.961062 5.186516 37 H 6.628317 9.737198 9.759494 5.031792 7.667881 38 H 4.579089 11.772760 11.295614 6.810933 8.526403 39 H 2.673642 14.052286 13.176608 8.979823 9.941884 40 H 2.673776 13.254796 11.196097 8.608952 8.220015 41 H 4.593491 10.782639 8.885089 6.286908 6.419542 42 H 11.050464 5.198708 2.576512 4.789809 6.249697 43 H 11.274006 4.796801 3.545864 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514542 6.336643 4.950947 4.298020 0.000000 41 H 4.098051 4.790012 4.289971 4.949520 2.475314 42 H 2.495095 7.476492 8.882446 10.717462 8.887573 43 H 3.194804 6.906395 8.552357 10.579233 9.395780 41 42 43 41 H 0.000000 42 H 6.536464 0.000000 43 H 7.011138 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202542 0.0637676 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4416295845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000008 0.000003 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000965 0.000000100 -0.000000535 2 9 0.000000618 0.000001926 -0.000000486 3 9 0.000001400 -0.000000103 0.000000624 4 8 -0.000000410 -0.000000038 -0.000000198 5 1 -0.000000417 0.000000049 -0.000000263 6 7 0.000000876 -0.000000191 0.000000561 7 7 0.000000036 -0.000000059 0.000000104 8 7 0.000000518 -0.000000455 0.000000480 9 7 -0.000000194 -0.000000248 0.000000074 10 7 -0.000000682 -0.000000482 0.000000169 11 6 0.000000412 0.000000091 0.000000003 12 6 0.000000824 -0.000000306 0.000000537 13 6 0.000000234 -0.000000626 0.000000317 14 6 0.000000157 -0.000000024 0.000000168 15 6 0.000000354 0.000000123 0.000000131 16 6 0.000000365 0.000000868 -0.000000207 17 6 0.000000806 0.000001344 -0.000000156 18 6 0.000001291 0.000001338 0.000000067 19 6 0.000001367 0.000000805 0.000000413 20 6 0.000001178 0.000000290 0.000000556 21 6 0.000000117 -0.000000189 0.000000070 22 6 -0.000000451 -0.000000179 -0.000000144 23 6 -0.000001232 0.000000048 -0.000000580 24 6 -0.000000721 -0.000000111 -0.000000333 25 6 -0.000000735 -0.000000248 -0.000000269 26 6 -0.000001217 -0.000000135 -0.000000495 27 6 -0.000001183 -0.000000267 -0.000000485 28 6 -0.000000657 -0.000000351 -0.000000119 29 6 -0.000000224 -0.000000548 0.000000096 30 6 -0.000000228 -0.000000394 0.000000062 31 6 -0.000000656 -0.000000676 -0.000000386 32 1 0.000000209 0.000000312 -0.000000017 33 1 0.000001265 -0.000000645 0.000000863 34 1 -0.000000079 0.000001005 -0.000000439 35 1 0.000001529 0.000001528 0.000000082 36 1 0.000000369 -0.000000550 0.000000400 37 1 -0.000001541 0.000000164 -0.000000811 38 1 -0.000001548 0.000000035 -0.000000759 39 1 -0.000001524 -0.000000142 -0.000000671 40 1 0.000000162 -0.000000684 0.000000351 41 1 0.000000117 -0.000000525 0.000000257 42 1 0.000000614 -0.000000839 0.000000638 43 1 -0.000000151 -0.000001010 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000655 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 0.000000043 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.27D-11 DEPred=-1.45D-11 R=-8.77D-01 Trust test=-8.77D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.81165969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806416D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A26 2.03154 0.00000 0.00000 0.00000 0.00000 2.03154 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A31 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08299 -0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 A38 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 0.00000 0.00000 0.00000 0.00000 2.17186 A40 2.12748 -0.00000 0.00000 0.00000 0.00000 2.12748 A41 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A42 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A43 2.10914 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10159 A63 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09873 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A68 2.09390 -0.00000 0.00000 -0.00000 -0.00000 2.09390 A69 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A70 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10884 A74 2.07649 -0.00000 0.00000 -0.00000 -0.00000 2.07648 A75 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A76 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A77 3.14183 0.00000 0.00000 0.00000 0.00000 3.14183 D1 0.00916 0.00000 0.00000 0.00000 0.00000 0.00916 D2 3.12508 0.00000 0.00000 0.00000 0.00000 3.12508 D3 -0.00778 -0.00000 0.00000 -0.00000 -0.00000 -0.00778 D4 3.14013 0.00000 0.00000 0.00001 0.00001 3.14014 D5 -0.81326 -0.00000 0.00000 -0.00000 -0.00000 -0.81327 D6 1.73323 -0.00000 0.00000 -0.00000 -0.00000 1.73323 D7 2.95420 -0.00000 0.00000 -0.00000 -0.00000 2.95420 D8 -0.00819 -0.00000 0.00000 0.00000 0.00000 -0.00819 D9 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13400 D10 0.00767 0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 0.00000 0.00000 0.00000 -3.12949 D19 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D20 -0.87090 -0.00000 0.00000 0.00000 0.00000 -0.87090 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18543 -0.00000 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0.00000 -0.00000 -0.00000 -2.56365 D41 2.45020 -0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 -0.00000 -0.00000 -0.07544 D43 0.10061 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 -0.00000 -0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 -0.00000 -0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 0.00000 0.00000 -0.00000 -0.00000 0.30402 D49 -0.25663 0.00000 0.00000 -0.00000 -0.00000 -0.25663 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 0.00000 0.00000 -0.00000 -0.00000 2.32271 D52 -0.80443 -0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02925 D54 3.04149 -0.00000 0.00000 0.00000 0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00001 0.00001 -2.52227 D56 0.48998 -0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18967 -0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 -0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21533 -0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 0.00000 0.00000 -2.84948 D68 0.46768 0.00000 0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 -0.00000 0.00000 -0.00001 -0.00001 2.76796 D74 -0.23982 -0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09034 -0.00000 0.00000 -0.00003 -0.00003 -0.09037 D76 3.02409 -0.00000 0.00000 -0.00003 -0.00003 3.02406 D77 1.24881 -0.00000 0.00000 -0.00003 -0.00003 1.24878 D78 -1.91994 -0.00000 0.00000 -0.00003 -0.00003 -1.91997 D79 -2.68704 -0.00000 0.00000 -0.00003 -0.00003 -2.68707 D80 0.42738 -0.00000 0.00000 -0.00003 -0.00003 0.42736 D81 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13558 D83 3.13987 -0.00000 0.00000 -0.00001 -0.00001 3.13986 D84 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D85 3.14033 -0.00000 0.00000 -0.00006 -0.00006 3.14027 D86 -0.00127 -0.00000 0.00000 -0.00006 -0.00006 -0.00134 D87 -0.00202 -0.00000 0.00000 -0.00007 -0.00007 -0.00209 D88 3.13956 -0.00000 0.00000 -0.00007 -0.00007 3.13949 D89 -3.14154 -0.00000 0.00000 -0.00001 -0.00001 -3.14154 D90 0.00016 -0.00000 0.00000 -0.00001 -0.00001 0.00015 D91 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D93 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14141 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000056 0.000004 NO Predicted change in Energy=-2.229311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734451 5.275617 7.319858 2 9 0 -1.123716 7.877763 3.771960 3 9 0 3.834752 9.718644 3.963107 4 8 0 3.139286 5.677173 4.877659 5 1 0 3.376054 5.429665 3.957821 6 7 0 5.317176 7.407693 0.969217 7 7 0 4.494003 6.002646 2.518427 8 7 0 4.996589 7.113332 3.109803 9 7 0 2.017304 7.547417 8.471933 10 7 0 -0.449374 9.374773 15.437100 11 6 0 4.706590 6.229372 1.236530 12 6 0 5.477589 7.936973 2.169236 13 6 0 4.934305 7.259655 4.554736 14 6 0 3.530826 6.986907 5.059492 15 6 0 2.381040 8.044352 4.920954 16 6 0 1.044949 7.519988 4.567172 17 6 0 0.091345 8.347371 4.105527 18 6 0 0.283914 9.777835 4.192997 19 6 0 1.559343 10.217585 4.182324 20 6 0 2.589788 9.395657 4.384937 21 6 0 3.040288 7.614709 6.291616 22 6 0 2.291247 6.927544 7.363599 23 6 0 1.091201 5.481707 8.896189 24 6 0 1.333756 6.743508 9.357613 25 6 0 0.942744 7.293564 10.668696 26 6 0 0.245989 6.522729 11.606135 27 6 0 -0.114178 7.052550 12.832146 28 6 0 0.220524 8.374472 13.142549 29 6 0 0.916268 9.154816 12.215228 30 6 0 1.271304 8.614222 10.991332 31 6 0 -0.150222 8.927972 14.412035 32 1 0 4.411143 5.520665 0.476186 33 1 0 5.924896 8.892575 2.399244 34 1 0 0.837912 6.466512 4.696113 35 1 0 -0.579241 10.398145 4.428327 36 1 0 3.647491 8.419850 6.691302 37 1 0 0.581993 4.666741 9.388056 38 1 0 -0.021305 5.496623 11.382633 39 1 0 -0.653732 6.447299 13.551165 40 1 0 1.175502 10.179277 12.456077 41 1 0 1.810173 9.212304 10.267621 42 1 0 5.279392 8.256018 4.810993 43 1 0 5.595639 6.521776 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951431 5.292616 0.000000 4 O 2.845900 4.923247 4.201615 0.000000 5 H 3.744581 5.125979 4.313440 0.981540 0.000000 6 N 7.596862 7.039987 4.062198 4.797272 4.075819 7 N 5.585467 6.053609 4.041083 2.739921 1.910490 8 N 5.634120 6.203301 2.977523 2.938953 2.485961 9 N 2.562880 5.662587 5.324177 4.204220 5.168006 10 N 9.352100 11.780122 12.252531 11.749576 12.726807 11 C 6.837408 6.567958 4.513241 4.002398 3.132935 12 C 6.900928 6.793339 3.015167 4.232010 3.728548 13 C 4.671335 6.139578 2.757838 2.414668 2.476553 14 C 3.356297 4.910817 2.959192 1.379047 1.913801 15 C 3.720042 3.692053 2.415368 2.486031 2.958761 16 C 3.617996 2.337408 3.603052 2.806888 3.189798 17 C 4.739978 1.344683 3.989206 4.125057 4.395923 18 C 5.670211 2.401868 3.558764 5.043545 5.340714 19 C 5.856435 3.583570 2.339762 4.857474 5.125916 20 C 5.130311 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874095 3.237232 2.400651 3.214616 22 C 1.743788 5.046263 4.662188 2.909037 3.875535 23 C 1.714952 6.074921 7.057904 4.514581 5.441575 24 C 2.543167 6.206869 6.648843 4.946412 5.920719 25 C 3.989188 7.223331 7.694781 6.401064 7.377734 26 C 4.705632 8.067621 9.028232 7.372823 8.335994 27 C 6.079492 9.153530 10.067868 8.703479 9.673113 28 C 6.767466 9.479538 9.956486 9.170769 10.148325 29 C 6.299385 8.779589 8.771144 8.418773 9.386803 30 C 4.984025 7.641847 7.562206 7.035099 8.002603 31 C 8.196991 10.736006 11.210945 10.596834 11.574255 32 H 7.352590 6.859498 5.487611 4.584220 3.633383 33 H 7.406393 7.252388 2.738021 4.923513 4.573565 34 H 3.017623 2.587214 4.482712 2.439741 2.839418 35 H 6.320950 2.660751 4.490154 6.026353 6.368008 36 H 3.733766 5.619682 3.027372 3.327139 4.060394 37 H 2.444654 6.690340 8.095199 5.282462 6.154372 38 H 4.431440 8.050310 9.367177 7.234406 8.165438 39 H 6.775356 9.894442 11.080571 9.497884 10.455000 40 H 7.123134 9.273471 8.911472 9.030936 9.981062 41 H 4.918592 7.251367 6.640949 6.581443 7.521564 42 H 5.267238 6.497881 2.223774 3.351856 3.512672 43 H 4.666092 6.966668 3.798410 2.601150 2.690286 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630580 6.149553 0.000000 10 N 15.698476 14.237287 13.665097 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200646 14.602478 13 C 3.608941 2.433207 1.453658 4.892457 12.324105 14 C 4.483130 2.890240 2.442484 3.774874 11.368318 15 C 4.964117 3.795434 3.314840 3.603984 10.971353 16 C 5.586574 4.289016 4.231401 4.024101 11.127829 17 C 6.166745 5.234503 5.155166 4.838879 11.390895 18 C 6.429934 5.897549 5.521068 5.127251 11.275195 19 C 5.686902 5.398750 4.754088 5.073488 11.463649 20 C 4.801853 4.315371 3.553543 4.521865 11.462427 21 C 5.792669 4.353044 3.768611 2.409317 9.945624 22 C 7.090481 5.402154 5.044618 1.299112 8.870251 23 C 9.187229 7.247502 7.169136 2.303219 7.766135 24 C 9.309885 7.570370 7.251775 1.377656 6.860268 25 C 10.640892 8.983585 8.579219 2.458635 5.385824 26 C 11.817111 10.045026 9.752162 3.743095 4.826384 27 C 13.052004 11.345062 10.983969 4.878479 3.505833 28 C 13.232556 11.694450 11.182900 5.072188 2.591202 29 C 12.202180 10.805754 10.184569 4.219985 3.506254 30 C 10.875090 9.433782 8.845841 2.835835 4.827424 31 C 14.591540 13.099018 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195917 33 H 2.149227 3.226972 2.128932 7.345494 14.520659 34 H 5.902490 4.280711 4.497705 4.100748 11.201959 35 H 7.461634 6.978964 6.604422 5.587437 11.056999 36 H 6.046038 4.896156 4.044031 2.566962 9.704904 37 H 10.040500 8.017498 8.055491 3.346295 7.734353 38 H 11.857100 9.960834 9.809828 4.102908 5.626899 39 H 13.959926 12.182701 11.890827 5.843226 3.488354 40 H 12.521306 11.278900 10.552419 4.848579 3.489118 41 H 10.100298 8.806524 8.111306 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123717 43 H 4.151341 2.778084 2.083249 5.079798 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611937 1.516220 0.000000 15 C 4.719886 4.143923 2.696114 1.568245 0.000000 16 C 5.115319 5.056903 3.898079 2.589621 1.478262 17 C 5.832457 5.738403 4.983892 3.819809 2.449376 18 C 6.394713 5.870148 5.300776 4.368356 2.816526 19 C 5.872710 4.960480 4.503156 3.885029 2.437971 20 C 4.941527 3.921286 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594247 1.467274 1.580480 22 C 6.622862 6.176822 3.871145 2.617058 2.687348 23 C 8.502965 8.397656 6.064549 4.789326 4.902380 24 C 8.808651 8.382629 6.024781 4.833239 4.740563 25 C 10.211014 9.655030 7.301658 6.185093 5.972346 26 C 11.292109 10.882315 8.499740 7.339220 7.180907 27 C 12.584742 12.072601 9.697710 8.585133 8.354444 28 C 12.902695 12.175456 9.859669 8.844165 8.507140 29 C 11.977337 11.100033 8.855473 7.920878 7.522308 30 C 10.613429 9.796982 7.528758 6.552886 6.197237 31 C 14.299126 13.510753 11.216151 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054635 4.431413 34 H 5.195347 5.483973 4.174865 2.766702 2.218418 35 H 7.450252 6.917084 6.345494 5.378435 3.813959 36 H 5.972807 4.902194 2.750792 2.174797 2.208852 37 H 9.268306 9.315183 7.001914 5.728460 5.882162 38 H 11.217546 11.003628 8.618963 7.404100 7.349523 39 H 13.432453 13.013859 10.621762 9.482100 9.286602 40 H 12.407602 11.373432 9.224097 8.393346 7.923970 41 H 9.942220 8.981105 6.797801 5.919261 5.502441 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446016 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638950 3.743267 4.084228 3.662960 2.647669 22 C 3.118374 4.179775 4.712353 4.634714 3.879837 23 C 4.785093 5.671172 6.420938 6.698375 6.157610 24 C 4.861549 5.630308 6.081330 6.237285 5.773995 25 C 6.106579 6.701536 6.967090 7.141647 6.827677 26 C 7.154010 7.720903 8.096405 8.395822 8.117438 27 C 8.358939 8.824550 9.067555 9.361492 9.173708 28 C 8.657189 9.037986 9.059135 9.245277 9.129731 29 C 7.821892 8.191442 8.071197 8.128381 8.010751 30 C 6.520615 6.991268 6.967517 7.001166 6.781850 31 C 10.016596 10.325675 10.263503 10.451445 10.405243 32 H 5.662572 6.310550 6.998014 6.627917 5.797520 33 H 5.513419 6.102374 5.985142 4.898274 3.913952 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477773 4.397460 4.404464 3.726551 2.718502 37 H 5.621056 6.457003 7.293886 7.672466 7.171129 38 H 7.188979 7.816376 8.373339 8.753878 8.425439 39 H 9.205885 9.663617 9.977323 10.338663 10.160363 40 H 8.326085 8.617596 8.320732 8.282741 8.231498 41 H 5.995384 6.455532 6.288908 6.172872 5.936951 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342324 9.050966 9.478681 10.911472 33 H 5.010436 6.458295 8.786861 8.609062 9.785832 34 H 2.952024 3.072493 4.321415 4.695973 6.030485 35 H 4.931567 5.375928 6.850075 6.427580 7.134218 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148452 6.475073 6.207051 7.351565 43 H 3.058294 4.074052 6.035940 6.088350 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247450 13.643396 12.776006 11.401622 33 H 11.073978 12.194325 12.174847 11.023098 9.775346 34 H 6.935555 8.212487 8.681230 7.985625 6.665603 35 H 8.198827 9.057232 8.981789 8.026097 7.048399 36 H 6.270954 7.330049 7.305118 6.205926 4.916737 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632114 9.740525 9.747872 8.641029 7.374935 43 H 8.488647 9.694634 9.918449 8.981513 7.667496 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461630 4.166459 0.000000 34 H 10.071461 5.609848 6.085951 0.000000 35 H 10.100489 8.019549 6.977659 4.187812 0.000000 36 H 8.619195 6.900443 4.881783 3.961065 5.186517 37 H 6.628317 9.737197 9.759497 5.031799 7.667879 38 H 4.579088 11.772755 11.295623 6.810910 8.526346 39 H 2.673641 14.052284 13.176611 8.979828 9.941876 40 H 2.673776 13.254804 11.196082 8.609043 8.220206 41 H 4.593491 10.782646 8.885074 6.287000 6.419725 42 H 11.050441 5.198708 2.576512 4.789809 6.249698 43 H 11.273965 4.796802 3.545862 4.768745 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634298 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514518 6.336643 4.950947 4.298020 0.000000 41 H 4.098021 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882460 10.717464 8.887527 43 H 3.194803 6.906396 8.552381 10.579236 9.395704 41 42 43 41 H 0.000000 42 H 6.536418 0.000000 43 H 7.011062 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406269211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000022 -0.000026 0.000015 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3277 2663. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 0.000000134 -0.000000525 2 9 0.000000614 0.000001886 -0.000000483 3 9 0.000001242 -0.000000071 0.000000780 4 8 -0.000000479 0.000000020 -0.000000168 5 1 -0.000000343 0.000000201 -0.000000170 6 7 0.000000896 -0.000000047 0.000000418 7 7 0.000000109 -0.000000198 0.000000051 8 7 0.000000322 -0.000000378 0.000000214 9 7 -0.000000342 -0.000000230 -0.000000159 10 7 -0.000000605 -0.000000726 -0.000000314 11 6 0.000000375 0.000000158 0.000000314 12 6 0.000000936 -0.000000494 0.000000575 13 6 0.000000223 -0.000000746 0.000000453 14 6 0.000000055 -0.000000238 0.000000049 15 6 0.000000523 0.000000361 0.000000079 16 6 0.000000334 0.000000943 -0.000000179 17 6 0.000000755 0.000001423 -0.000000209 18 6 0.000001344 0.000001158 0.000000209 19 6 0.000001653 0.000000690 0.000000429 20 6 0.000001036 0.000000353 0.000000193 21 6 0.000000075 -0.000000297 0.000000256 22 6 -0.000000160 -0.000000136 -0.000000063 23 6 -0.000001127 0.000000035 -0.000000581 24 6 -0.000000683 -0.000000170 -0.000000242 25 6 -0.000000711 -0.000000222 -0.000000241 26 6 -0.000001184 -0.000000143 -0.000000514 27 6 -0.000001132 -0.000000168 -0.000000459 28 6 -0.000000714 -0.000000478 -0.000000146 29 6 -0.000000238 -0.000000533 0.000000125 30 6 -0.000000258 -0.000000430 0.000000056 31 6 -0.000000705 -0.000000364 0.000000089 32 1 0.000000224 0.000000367 -0.000000036 33 1 0.000001229 -0.000000623 0.000000841 34 1 -0.000000104 0.000000897 -0.000000413 35 1 0.000001492 0.000001627 0.000000081 36 1 0.000000345 -0.000000541 0.000000379 37 1 -0.000001592 0.000000142 -0.000000817 38 1 -0.000001557 -0.000000019 -0.000000753 39 1 -0.000001511 -0.000000173 -0.000000676 40 1 0.000000125 -0.000000656 0.000000319 41 1 0.000000090 -0.000000481 0.000000246 42 1 0.000000598 -0.000000831 0.000000624 43 1 -0.000000094 -0.000001001 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000041 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 9.55D-12 DEPred=-2.23D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.83350264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42846 0.57154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.079649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734433 5.275621 7.319852 2 9 0 -1.123711 7.877782 3.771949 3 9 0 3.834766 9.718643 3.963118 4 8 0 3.139278 5.677172 4.877657 5 1 0 3.376047 5.429665 3.957819 6 7 0 5.317175 7.407691 0.969219 7 7 0 4.494001 6.002641 2.518427 8 7 0 4.996589 7.113326 3.109806 9 7 0 2.017304 7.547414 8.471934 10 7 0 -0.449372 9.374772 15.437102 11 6 0 4.706588 6.229370 1.236530 12 6 0 5.477589 7.936968 2.169241 13 6 0 4.934305 7.259645 4.554739 14 6 0 3.530824 6.986903 5.059492 15 6 0 2.381042 8.044354 4.920954 16 6 0 1.044950 7.519996 4.567168 17 6 0 0.091351 8.347385 4.105521 18 6 0 0.283927 9.777847 4.192992 19 6 0 1.559357 10.217593 4.182324 20 6 0 2.589798 9.395659 4.384940 21 6 0 3.040287 7.614707 6.291617 22 6 0 2.291242 6.927543 7.363598 23 6 0 1.091187 5.481709 8.896184 24 6 0 1.333752 6.743507 9.357612 25 6 0 0.942743 7.293562 10.668697 26 6 0 0.246025 6.522715 11.606152 27 6 0 -0.114141 7.052536 12.832163 28 6 0 0.220525 8.374470 13.142550 29 6 0 0.916234 9.154827 12.215214 30 6 0 1.271269 8.614233 10.991317 31 6 0 -0.150220 8.927971 14.412037 32 1 0 4.411140 5.520665 0.476185 33 1 0 5.924898 8.892569 2.399250 34 1 0 0.837908 6.466521 4.696108 35 1 0 -0.579227 10.398161 4.428320 36 1 0 3.647492 8.419845 6.691304 37 1 0 0.581970 4.666747 9.388048 38 1 0 -0.021238 5.496598 11.382665 39 1 0 -0.653667 6.447275 13.551196 40 1 0 1.175441 10.179297 12.456050 41 1 0 1.810111 9.212325 10.267594 42 1 0 5.279397 8.256006 4.810998 43 1 0 5.595634 6.521761 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923246 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596861 7.039978 4.062200 4.797272 4.075818 7 N 5.585469 6.053607 4.041088 2.739922 1.910490 8 N 5.634120 6.203297 2.977525 2.938953 2.485960 9 N 2.562880 5.662594 5.324173 4.204219 5.168005 10 N 9.352100 11.780131 12.252525 11.749575 12.726807 11 C 6.837408 6.567953 4.513245 4.002398 3.132935 12 C 6.900927 6.793331 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958761 16 C 3.617994 2.337407 3.603053 2.806887 3.189797 17 C 4.739977 1.344683 3.989208 4.125056 4.395922 18 C 5.670209 2.401868 3.558765 5.043544 5.340712 19 C 5.856434 3.583570 2.339762 4.857474 5.125916 20 C 5.130310 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237228 2.400650 3.214615 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074925 7.057901 4.514581 5.441576 24 C 2.543167 6.206877 6.648839 4.946412 5.920719 25 C 3.989188 7.223342 7.694777 6.401064 7.377734 26 C 4.705632 8.067659 9.028232 7.372822 8.335994 27 C 6.079492 9.153564 10.067867 8.703478 9.673113 28 C 6.767467 9.479548 9.956481 9.170769 10.148324 29 C 6.299385 8.779574 8.771134 8.418773 9.386803 30 C 4.984025 7.641829 7.562196 7.035099 8.002603 31 C 8.196991 10.736016 11.210939 10.596834 11.574254 32 H 7.352591 6.859493 5.487616 4.584221 3.633384 33 H 7.406392 7.252378 2.738017 4.923511 4.573564 34 H 3.017621 2.587214 4.482714 2.439741 2.839417 35 H 6.320950 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282462 6.154372 38 H 4.431440 8.050371 9.367182 7.234404 8.165437 39 H 6.775355 9.894491 11.080573 9.497882 10.454999 40 H 7.123134 9.273439 8.911459 9.030937 9.981062 41 H 4.918592 7.251325 6.640934 6.581445 7.521564 42 H 5.267239 6.497881 2.223773 3.351856 3.512671 43 H 4.666094 6.966667 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964113 3.795435 3.314839 3.603986 10.971354 16 C 5.586569 4.289016 4.231399 4.024105 11.127832 17 C 6.166737 5.234502 5.155163 4.838885 11.390901 18 C 6.429926 5.897549 5.521065 5.127257 11.275202 19 C 5.686896 5.398750 4.754086 5.073492 11.463654 20 C 4.801849 4.315372 3.553542 4.521866 11.462428 21 C 5.792667 4.353045 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752158 3.743095 4.826384 27 C 13.052003 11.345061 10.983966 4.878480 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805756 10.184571 4.219985 3.506254 30 C 10.875088 9.433784 8.845844 2.835835 4.827424 31 C 14.591538 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195918 33 H 2.149227 3.226973 2.128933 7.345490 14.520655 34 H 5.902485 4.280712 4.497704 4.100752 11.201962 35 H 7.461624 6.978963 6.604419 5.587445 11.057010 36 H 6.046036 4.896157 4.044031 2.566962 9.704903 37 H 10.040499 8.017499 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809822 4.102908 5.626899 39 H 13.959924 12.182700 11.890822 5.843226 3.488354 40 H 12.521303 11.278903 10.552423 4.848579 3.489118 41 H 10.100296 8.806528 8.111312 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123716 43 H 4.151342 2.778082 2.083249 5.079797 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719885 4.143919 2.696114 1.568245 0.000000 16 C 5.115316 5.056897 3.898079 2.589621 1.478262 17 C 5.832453 5.738395 4.983891 3.819809 2.449376 18 C 6.394708 5.870140 5.300776 4.368356 2.816526 19 C 5.872707 4.960473 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622862 6.176820 3.871145 2.617058 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808651 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655028 7.301657 6.185093 5.972348 26 C 11.292110 10.882311 8.499733 7.339219 7.180917 27 C 12.584743 12.072597 9.697704 8.585132 8.354453 28 C 12.902695 12.175454 9.859669 8.844165 8.507142 29 C 11.977336 11.100033 8.855478 7.920879 7.522303 30 C 10.613428 9.796982 7.528763 6.552887 6.197230 31 C 14.299126 13.510751 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195345 5.483969 4.174865 2.766702 2.218418 35 H 7.450247 6.917075 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003622 8.618951 7.404098 7.349539 39 H 13.432454 13.013854 10.621752 9.482099 9.286614 40 H 12.407601 11.373432 9.224106 8.393347 7.923959 41 H 9.942219 8.981106 6.797813 5.919263 5.502425 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647668 22 C 3.118376 4.179777 4.712355 4.634716 3.879837 23 C 4.785095 5.671175 6.420941 6.698377 6.157610 24 C 4.861553 5.630315 6.081336 6.237289 5.773996 25 C 6.106585 6.701544 6.967098 7.141652 6.827679 26 C 7.154031 7.720934 8.096435 8.395843 8.117449 27 C 8.358957 8.824577 9.067583 9.361512 9.173717 28 C 8.657193 9.037994 9.059143 9.245281 9.129733 29 C 7.821883 8.191429 8.071183 8.128370 8.010743 30 C 6.520603 6.991252 6.967500 7.001153 6.781840 31 C 10.016600 10.325682 10.263510 10.451449 10.405243 32 H 5.662570 6.310546 6.998010 6.627915 5.797520 33 H 5.513412 6.102365 5.985131 4.898264 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718500 37 H 5.621056 6.457003 7.293886 7.672466 7.171127 38 H 7.189013 7.816425 8.373387 8.753913 8.425458 39 H 9.205911 9.663657 9.977363 10.338691 10.160378 40 H 8.326066 8.617569 8.320702 8.282717 8.231482 41 H 5.995357 6.455494 6.288866 6.172840 5.936930 42 H 4.304846 5.236589 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010433 6.458292 8.786859 8.609059 9.785829 34 H 2.952025 3.072495 4.321417 4.695977 6.030490 35 H 4.931569 5.375932 6.850080 6.427589 7.134230 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351564 43 H 3.058295 4.074052 6.035941 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643397 12.776005 11.401621 33 H 11.073972 12.194319 12.174843 11.023096 9.775344 34 H 6.935575 8.212503 8.681234 7.985617 6.665592 35 H 8.198866 9.057268 8.981801 8.026082 7.048380 36 H 6.270950 7.330046 7.305118 6.205928 4.916740 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632106 9.740518 9.747871 8.641035 7.374941 43 H 8.488634 9.694623 9.918448 8.981523 7.667507 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071465 5.609847 6.085946 0.000000 35 H 10.100500 8.019545 6.977648 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961066 5.186519 37 H 6.628317 9.737198 9.759496 5.031798 7.667880 38 H 4.579088 11.772760 11.295615 6.810942 8.526406 39 H 2.673641 14.052288 13.176604 8.979853 9.941927 40 H 2.673776 13.254802 11.196081 8.609026 8.220171 41 H 4.593491 10.782644 8.885075 6.286977 6.419678 42 H 11.050440 5.198708 2.576512 4.789810 6.249699 43 H 11.273965 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634291 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514522 6.336643 4.950947 4.298020 0.000000 41 H 4.098029 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476495 8.882447 10.717454 8.887537 43 H 3.194805 6.906398 8.552358 10.579218 9.395722 41 42 43 41 H 0.000000 42 H 6.536431 0.000000 43 H 7.011085 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406413892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2826. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2841 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2826. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2669 1784. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000087 -0.000000495 2 9 0.000000595 0.000001896 -0.000000480 3 9 0.000001406 -0.000000068 0.000000655 4 8 -0.000000432 0.000000017 -0.000000233 5 1 -0.000000378 0.000000063 -0.000000210 6 7 0.000000888 -0.000000091 0.000000436 7 7 0.000000085 -0.000000100 0.000000046 8 7 0.000000393 -0.000000347 0.000000351 9 7 -0.000000272 -0.000000253 -0.000000052 10 7 -0.000000646 -0.000000640 -0.000000162 11 6 0.000000356 0.000000046 0.000000184 12 6 0.000000933 -0.000000447 0.000000617 13 6 0.000000233 -0.000000647 0.000000419 14 6 -0.000000028 -0.000000222 0.000000112 15 6 0.000000552 0.000000271 0.000000146 16 6 0.000000339 0.000000922 -0.000000184 17 6 0.000000803 0.000001378 -0.000000187 18 6 0.000001319 0.000001274 0.000000122 19 6 0.000001377 0.000000818 0.000000371 20 6 0.000001082 0.000000250 0.000000462 21 6 0.000000128 -0.000000228 0.000000128 22 6 -0.000000295 -0.000000110 -0.000000116 23 6 -0.000001113 0.000000053 -0.000000574 24 6 -0.000000765 -0.000000145 -0.000000280 25 6 -0.000000723 -0.000000235 -0.000000252 26 6 -0.000001157 -0.000000137 -0.000000538 27 6 -0.000001169 -0.000000233 -0.000000467 28 6 -0.000000703 -0.000000456 -0.000000182 29 6 -0.000000206 -0.000000494 0.000000096 30 6 -0.000000257 -0.000000460 0.000000040 31 6 -0.000000683 -0.000000447 0.000000013 32 1 0.000000214 0.000000351 -0.000000041 33 1 0.000001232 -0.000000630 0.000000858 34 1 -0.000000089 0.000000961 -0.000000432 35 1 0.000001547 0.000001561 0.000000104 36 1 0.000000362 -0.000000554 0.000000402 37 1 -0.000001576 0.000000151 -0.000000817 38 1 -0.000001576 0.000000014 -0.000000759 39 1 -0.000001540 -0.000000151 -0.000000677 40 1 0.000000151 -0.000000673 0.000000344 41 1 0.000000118 -0.000000500 0.000000261 42 1 0.000000601 -0.000000841 0.000000622 43 1 -0.000000104 -0.000001004 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000018 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -1.50D-11 DEPred=-1.08D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.41447259D-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: 0.58388 0.41612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.406750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734442 5.275619 7.319856 2 9 0 -1.123712 7.877774 3.771954 3 9 0 3.834761 9.718644 3.963118 4 8 0 3.139281 5.677172 4.877658 5 1 0 3.376051 5.429665 3.957820 6 7 0 5.317172 7.407693 0.969218 7 7 0 4.494003 6.002642 2.518426 8 7 0 4.996588 7.113328 3.109804 9 7 0 2.017304 7.547415 8.471934 10 7 0 -0.449374 9.374773 15.437100 11 6 0 4.706588 6.229371 1.236529 12 6 0 5.477586 7.936972 2.169238 13 6 0 4.934305 7.259649 4.554738 14 6 0 3.530825 6.986904 5.059492 15 6 0 2.381041 8.044354 4.920955 16 6 0 1.044950 7.519993 4.567170 17 6 0 0.091349 8.347379 4.105523 18 6 0 0.283922 9.777842 4.192994 19 6 0 1.559352 10.217590 4.182324 20 6 0 2.589795 9.395659 4.384940 21 6 0 3.040288 7.614707 6.291617 22 6 0 2.291245 6.927542 7.363599 23 6 0 1.091194 5.481708 8.896187 24 6 0 1.333754 6.743507 9.357613 25 6 0 0.942744 7.293563 10.668696 26 6 0 0.246009 6.522721 11.606145 27 6 0 -0.114157 7.052542 12.832156 28 6 0 0.220524 8.374472 13.142549 29 6 0 0.916248 9.154822 12.215219 30 6 0 1.271284 8.614228 10.991323 31 6 0 -0.150222 8.927972 14.412035 32 1 0 4.411142 5.520665 0.476185 33 1 0 5.924892 8.892574 2.399247 34 1 0 0.837910 6.466518 4.696112 35 1 0 -0.579232 10.398155 4.428321 36 1 0 3.647492 8.419847 6.691303 37 1 0 0.581980 4.666744 9.388052 38 1 0 -0.021267 5.496608 11.382652 39 1 0 -0.653695 6.447285 13.551183 40 1 0 1.175466 10.179289 12.456061 41 1 0 1.810137 9.212316 10.267605 42 1 0 5.279395 8.256010 4.810996 43 1 0 5.595636 6.521766 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596861 7.039979 4.062200 4.797272 4.075818 7 N 5.585469 6.053609 4.041089 2.739922 1.910491 8 N 5.634120 6.203298 2.977525 2.938953 2.485960 9 N 2.562880 5.662591 5.324172 4.204219 5.168005 10 N 9.352100 11.780126 12.252524 11.749575 12.726807 11 C 6.837408 6.567954 4.513246 4.002398 3.132935 12 C 6.900926 6.793331 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958761 16 C 3.617996 2.337407 3.603053 2.806887 3.189798 17 C 4.739979 1.344683 3.989208 4.125056 4.395923 18 C 5.670211 2.401868 3.558765 5.043544 5.340713 19 C 5.856436 3.583570 2.339762 4.857475 5.125917 20 C 5.130311 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046265 4.662184 2.909037 3.875535 23 C 1.714952 6.074925 7.057901 4.514581 5.441576 24 C 2.543167 6.206874 6.648838 4.946412 5.920719 25 C 3.989188 7.223338 7.694775 6.401064 7.377734 26 C 4.705632 8.067643 9.028229 7.372822 8.335994 27 C 6.079492 9.153549 10.067864 8.703479 9.673113 28 C 6.767466 9.479543 9.956479 9.170769 10.148324 29 C 6.299385 8.779580 8.771134 8.418773 9.386803 30 C 4.984025 7.641836 7.562197 7.035099 8.002603 31 C 8.196991 10.736011 11.210938 10.596834 11.574254 32 H 7.352591 6.859495 5.487617 4.584222 3.633384 33 H 7.406391 7.252377 2.738016 4.923511 4.573563 34 H 3.017622 2.587214 4.482714 2.439741 2.839419 35 H 6.320952 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282462 6.154372 38 H 4.431440 8.050346 9.367178 7.234405 8.165438 39 H 6.775355 9.894470 11.080569 9.497883 10.454999 40 H 7.123134 9.273452 8.911460 9.030937 9.981062 41 H 4.918592 7.251342 6.640936 6.581444 7.521564 42 H 5.267238 6.497881 2.223772 3.351856 3.512670 43 H 4.666093 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149553 0.000000 10 N 15.698474 14.237288 13.665097 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795436 3.314839 3.603985 10.971353 16 C 5.586569 4.289017 4.231399 4.024103 11.127829 17 C 6.166737 5.234503 5.155163 4.838883 11.390898 18 C 6.429926 5.897550 5.521065 5.127256 11.275199 19 C 5.686896 5.398751 4.754086 5.073491 11.463652 20 C 4.801849 4.315373 3.553542 4.521865 11.462427 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579219 2.458635 5.385824 26 C 11.817110 10.045026 9.752160 3.743095 4.826384 27 C 13.052003 11.345062 10.983967 4.878479 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805756 10.184570 4.219985 3.506254 30 C 10.875088 9.433784 8.845843 2.835835 4.827424 31 C 14.591538 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902486 4.280714 4.497704 4.100749 11.201959 35 H 7.461624 6.978964 6.604419 5.587443 11.057006 36 H 6.046036 4.896157 4.044031 2.566962 9.704904 37 H 10.040499 8.017499 8.055491 3.346295 7.734352 38 H 11.857099 9.960834 9.809825 4.102908 5.626898 39 H 13.959924 12.182701 11.890824 5.843226 3.488354 40 H 12.521303 11.278902 10.552421 4.848579 3.489119 41 H 10.100296 8.806527 8.111309 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123717 43 H 4.151342 2.778082 2.083249 5.079798 12.381218 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568245 0.000000 16 C 5.115317 5.056897 3.898079 2.589621 1.478262 17 C 5.832454 5.738395 4.983891 3.819809 2.449376 18 C 6.394709 5.870139 5.300775 4.368356 2.816526 19 C 5.872707 4.960473 4.503156 3.885030 2.437971 20 C 4.941527 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808651 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655028 7.301658 6.185093 5.972347 26 C 11.292110 10.882311 8.499736 7.339219 7.180912 27 C 12.584743 12.072598 9.697707 8.585132 8.354448 28 C 12.902695 12.175454 9.859669 8.844165 8.507140 29 C 11.977336 11.100032 8.855476 7.920878 7.522304 30 C 10.613428 9.796981 7.528761 6.552887 6.197233 31 C 14.299126 13.510751 11.216151 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195346 5.483969 4.174865 2.766702 2.218417 35 H 7.450248 6.917075 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003624 8.618957 7.404099 7.349532 39 H 13.432454 13.013855 10.621756 9.482099 9.286608 40 H 12.407601 11.373431 9.224103 8.393346 7.923963 41 H 9.942219 8.981104 6.797808 5.919262 5.502431 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179777 4.712356 4.634716 3.879837 23 C 4.785094 5.671174 6.420941 6.698377 6.157610 24 C 4.861551 5.630312 6.081334 6.237288 5.773995 25 C 6.106582 6.701541 6.967095 7.141650 6.827677 26 C 7.154021 7.720921 8.096423 8.395835 8.117444 27 C 8.358949 8.824565 9.067571 9.361504 9.173712 28 C 8.657190 9.037990 9.059140 9.245279 9.129731 29 C 7.821885 8.191434 8.071189 8.128374 8.010745 30 C 6.520607 6.991258 6.967508 7.001158 6.781843 31 C 10.016597 10.325679 10.263507 10.451447 10.405242 32 H 5.662572 6.310548 6.998012 6.627916 5.797521 33 H 5.513412 6.102364 5.985129 4.898262 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718500 37 H 5.621056 6.457004 7.293887 7.672467 7.171128 38 H 7.188998 7.816404 8.373368 8.753899 8.425450 39 H 9.205899 9.663640 9.977346 10.338679 10.160371 40 H 8.326072 8.617579 8.320714 8.282726 8.231487 41 H 5.995367 6.455510 6.288884 6.172853 5.936938 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010432 6.458292 8.786858 8.609059 9.785828 34 H 2.952024 3.072494 4.321416 4.695974 6.030486 35 H 4.931570 5.375932 6.850080 6.427587 7.134226 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351565 43 H 3.058295 4.074052 6.035940 6.088350 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643397 12.776006 11.401622 33 H 11.073973 12.194319 12.174843 11.023095 9.775343 34 H 6.935565 8.212495 8.681231 7.985618 6.665595 35 H 8.198851 9.057254 8.981797 8.026090 7.048389 36 H 6.270952 7.330048 7.305118 6.205928 4.916739 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632109 9.740521 9.747871 8.641033 7.374939 43 H 8.488640 9.694629 9.918449 8.981520 7.667504 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071461 5.609849 6.085945 0.000000 35 H 10.100497 8.019546 6.977647 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186520 37 H 6.628317 9.737198 9.759495 5.031798 7.667882 38 H 4.579088 11.772759 11.295616 6.810927 8.526382 39 H 2.673641 14.052287 13.176605 8.979841 9.941907 40 H 2.673776 13.254803 11.196079 8.609031 8.220186 41 H 4.593491 10.782645 8.885073 6.286985 6.419699 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273966 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514521 6.336643 4.950947 4.298020 0.000000 41 H 4.098026 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882453 10.717458 8.887533 43 H 3.194805 6.906397 8.552369 10.579227 9.395716 41 42 43 41 H 0.000000 42 H 6.536426 0.000000 43 H 7.011077 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406633151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000014 -0.000010 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2002 760. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000099 -0.000000525 2 9 0.000000602 0.000001912 -0.000000477 3 9 0.000001195 -0.000000140 0.000000699 4 8 -0.000000439 0.000000003 -0.000000206 5 1 -0.000000382 0.000000093 -0.000000219 6 7 0.000000888 -0.000000128 0.000000498 7 7 0.000000054 -0.000000098 0.000000057 8 7 0.000000418 -0.000000389 0.000000372 9 7 -0.000000229 -0.000000263 -0.000000023 10 7 -0.000000620 -0.000000642 -0.000000186 11 6 0.000000372 0.000000085 0.000000138 12 6 0.000000914 -0.000000406 0.000000582 13 6 0.000000260 -0.000000638 0.000000402 14 6 0.000000052 -0.000000219 0.000000062 15 6 0.000000499 0.000000396 0.000000107 16 6 0.000000378 0.000000880 -0.000000179 17 6 0.000000729 0.000001307 -0.000000188 18 6 0.000001274 0.000001271 0.000000083 19 6 0.000001611 0.000000742 0.000000407 20 6 0.000001226 0.000000345 0.000000423 21 6 0.000000102 -0.000000229 0.000000177 22 6 -0.000000369 -0.000000132 -0.000000105 23 6 -0.000001166 0.000000047 -0.000000579 24 6 -0.000000740 -0.000000126 -0.000000284 25 6 -0.000000722 -0.000000227 -0.000000243 26 6 -0.000001149 -0.000000139 -0.000000525 27 6 -0.000001165 -0.000000320 -0.000000492 28 6 -0.000000668 -0.000000455 -0.000000235 29 6 -0.000000202 -0.000000476 0.000000021 30 6 -0.000000264 -0.000000445 0.000000028 31 6 -0.000000758 -0.000000408 0.000000151 32 1 0.000000212 0.000000337 -0.000000038 33 1 0.000001239 -0.000000633 0.000000855 34 1 -0.000000095 0.000000952 -0.000000433 35 1 0.000001486 0.000001595 0.000000116 36 1 0.000000374 -0.000000552 0.000000398 37 1 -0.000001568 0.000000155 -0.000000816 38 1 -0.000001534 0.000000010 -0.000000740 39 1 -0.000001508 -0.000000160 -0.000000645 40 1 0.000000120 -0.000000652 0.000000344 41 1 0.000000082 -0.000000498 0.000000254 42 1 0.000000598 -0.000000848 0.000000625 43 1 -0.000000115 -0.000001006 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000033 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.46D-11 DEPred=-3.41D-12 R= 4.27D+00 Trust test= 4.27D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.39648020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30148 0.69852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 -0.00000 0.00000 -0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 -0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 0.00000 1.79618 A5 1.90789 -0.00000 -0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A7 2.28026 -0.00000 -0.00000 0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 -0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 -0.00000 0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A13 2.21203 0.00000 -0.00000 0.00000 -0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93099 0.00000 -0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 0.00000 -0.00000 0.00000 1.88971 A17 1.90192 -0.00000 -0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 0.00000 1.96159 A19 1.87383 -0.00000 -0.00000 0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 -0.00000 0.00000 1.90501 A21 1.97117 -0.00000 -0.00000 0.00000 -0.00000 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2.12016 A59 2.08867 0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 -0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 -0.00000 0.00000 -0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 0.00000 0.00000 0.00000 2.09874 A66 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A67 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 0.00000 2.09014 A71 2.09373 -0.00000 -0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 -0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 -0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 A77 3.14183 0.00000 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0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.136286D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734436 5.275620 7.319853 2 9 0 -1.123711 7.877780 3.771950 3 9 0 3.834764 9.718643 3.963119 4 8 0 3.139278 5.677172 4.877657 5 1 0 3.376048 5.429665 3.957819 6 7 0 5.317175 7.407692 0.969219 7 7 0 4.494002 6.002642 2.518427 8 7 0 4.996589 7.113327 3.109805 9 7 0 2.017304 7.547414 8.471934 10 7 0 -0.449372 9.374772 15.437101 11 6 0 4.706589 6.229370 1.236530 12 6 0 5.477588 7.936969 2.169240 13 6 0 4.934305 7.259646 4.554739 14 6 0 3.530824 6.986904 5.059492 15 6 0 2.381042 8.044354 4.920954 16 6 0 1.044950 7.519995 4.567169 17 6 0 0.091351 8.347383 4.105521 18 6 0 0.283925 9.777846 4.192992 19 6 0 1.559356 10.217592 4.182324 20 6 0 2.589797 9.395659 4.384941 21 6 0 3.040287 7.614707 6.291617 22 6 0 2.291243 6.927542 7.363599 23 6 0 1.091189 5.481709 8.896185 24 6 0 1.333752 6.743507 9.357612 25 6 0 0.942744 7.293562 10.668697 26 6 0 0.246020 6.522716 11.606150 27 6 0 -0.114146 7.052537 12.832161 28 6 0 0.220525 8.374471 13.142550 29 6 0 0.916238 9.154826 12.215215 30 6 0 1.271273 8.614231 10.991319 31 6 0 -0.150220 8.927971 14.412037 32 1 0 4.411141 5.520665 0.476185 33 1 0 5.924896 8.892571 2.399249 34 1 0 0.837908 6.466520 4.696109 35 1 0 -0.579228 10.398159 4.428319 36 1 0 3.647492 8.419845 6.691304 37 1 0 0.581973 4.666746 9.388049 38 1 0 -0.021247 5.496601 11.382661 39 1 0 -0.653675 6.447278 13.551192 40 1 0 1.175448 10.179295 12.456053 41 1 0 1.810119 9.212322 10.267597 42 1 0 5.279396 8.256007 4.810998 43 1 0 5.595634 6.521763 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596862 7.039978 4.062200 4.797272 4.075818 7 N 5.585469 6.053608 4.041089 2.739922 1.910491 8 N 5.634120 6.203297 2.977525 2.938953 2.485960 9 N 2.562880 5.662594 5.324172 4.204219 5.168005 10 N 9.352100 11.780131 12.252524 11.749576 12.726807 11 C 6.837409 6.567953 4.513246 4.002398 3.132935 12 C 6.900927 6.793331 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958761 16 C 3.617995 2.337407 3.603053 2.806887 3.189797 17 C 4.739978 1.344683 3.989208 4.125056 4.395922 18 C 5.670210 2.401868 3.558765 5.043544 5.340712 19 C 5.856435 3.583570 2.339762 4.857474 5.125916 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514581 5.441576 24 C 2.543167 6.206877 6.648839 4.946412 5.920719 25 C 3.989188 7.223341 7.694776 6.401064 7.377734 26 C 4.705632 8.067654 9.028231 7.372822 8.335994 27 C 6.079492 9.153561 10.067866 8.703478 9.673113 28 C 6.767467 9.479547 9.956480 9.170769 10.148325 29 C 6.299385 8.779577 8.771133 8.418774 9.386803 30 C 4.984025 7.641832 7.562196 7.035099 8.002603 31 C 8.196991 10.736015 11.210939 10.596834 11.574255 32 H 7.352592 6.859494 5.487617 4.584222 3.633384 33 H 7.406391 7.252377 2.738017 4.923511 4.573563 34 H 3.017622 2.587214 4.482714 2.439741 2.839418 35 H 6.320951 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282462 6.154372 38 H 4.431440 8.050364 9.367181 7.234404 8.165438 39 H 6.775355 9.894486 11.080572 9.497883 10.454999 40 H 7.123134 9.273443 8.911458 9.030937 9.981062 41 H 4.918592 7.251331 6.640934 6.581445 7.521564 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795436 3.314839 3.603985 10.971354 16 C 5.586569 4.289017 4.231399 4.024104 11.127832 17 C 6.166737 5.234503 5.155163 4.838885 11.390901 18 C 6.429925 5.897549 5.521065 5.127258 11.275202 19 C 5.686896 5.398751 4.754085 5.073492 11.463654 20 C 4.801849 4.315373 3.553542 4.521866 11.462428 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752159 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878480 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805756 10.184570 4.219985 3.506254 30 C 10.875088 9.433784 8.845843 2.835835 4.827424 31 C 14.591539 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902486 4.280713 4.497704 4.100751 11.201961 35 H 7.461624 6.978963 6.604418 5.587445 11.057010 36 H 6.046036 4.896157 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809823 4.102908 5.626899 39 H 13.959925 12.182701 11.890823 5.843226 3.488354 40 H 12.521303 11.278903 10.552422 4.848579 3.489119 41 H 10.100296 8.806528 8.111311 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151342 2.778082 2.083249 5.079797 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568245 0.000000 16 C 5.115317 5.056897 3.898079 2.589621 1.478262 17 C 5.832453 5.738395 4.983891 3.819809 2.449376 18 C 6.394709 5.870139 5.300775 4.368356 2.816526 19 C 5.872707 4.960473 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655027 7.301657 6.185093 5.972347 26 C 11.292110 10.882311 8.499734 7.339219 7.180915 27 C 12.584743 12.072597 9.697705 8.585132 8.354451 28 C 12.902696 12.175453 9.859669 8.844165 8.507141 29 C 11.977336 11.100032 8.855477 7.920879 7.522303 30 C 10.613428 9.796981 7.528762 6.552887 6.197231 31 C 14.299126 13.510751 11.216150 10.236597 9.862490 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195346 5.483969 4.174865 2.766702 2.218417 35 H 7.450247 6.917075 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003623 8.618953 7.404098 7.349537 39 H 13.432454 13.013855 10.621753 9.482099 9.286612 40 H 12.407601 11.373432 9.224105 8.393346 7.923960 41 H 9.942219 8.981105 6.797811 5.919263 5.502426 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634716 3.879837 23 C 4.785095 5.671175 6.420942 6.698377 6.157610 24 C 4.861552 5.630315 6.081336 6.237289 5.773995 25 C 6.106584 6.701543 6.967098 7.141652 6.827678 26 C 7.154028 7.720930 8.096432 8.395841 8.117448 27 C 8.358955 8.824574 9.067580 9.361510 9.173716 28 C 8.657192 9.037993 9.059143 9.245281 9.129732 29 C 7.821883 8.191431 8.071186 8.128371 8.010743 30 C 6.520604 6.991254 6.967503 7.001155 6.781841 31 C 10.016599 10.325682 10.263510 10.451450 10.405243 32 H 5.662571 6.310547 6.998011 6.627916 5.797521 33 H 5.513412 6.102364 5.985130 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672467 7.171128 38 H 7.189008 7.816419 8.373382 8.753909 8.425456 39 H 9.205908 9.663652 9.977359 10.338688 10.160376 40 H 8.326067 8.617572 8.320706 8.282720 8.231483 41 H 5.995360 6.455499 6.288872 6.172844 5.936932 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478683 10.911473 33 H 5.010432 6.458292 8.786858 8.609059 9.785828 34 H 2.952025 3.072494 4.321417 4.695976 6.030488 35 H 4.931570 5.375933 6.850081 6.427590 7.134230 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351564 43 H 3.058295 4.074052 6.035940 6.088349 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643398 12.776005 11.401621 33 H 11.073972 12.194318 12.174843 11.023095 9.775343 34 H 6.935572 8.212500 8.681233 7.985617 6.665593 35 H 8.198863 9.057265 8.981801 8.026086 7.048384 36 H 6.270950 7.330046 7.305118 6.205928 4.916740 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632106 9.740518 9.747871 8.641034 7.374940 43 H 8.488636 9.694625 9.918448 8.981522 7.667506 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071464 5.609849 6.085945 0.000000 35 H 10.100501 8.019545 6.977647 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961065 5.186520 37 H 6.628317 9.737199 9.759495 5.031798 7.667881 38 H 4.579089 11.772760 11.295615 6.810937 8.526400 39 H 2.673642 14.052288 13.176604 8.979849 9.941922 40 H 2.673776 13.254802 11.196080 8.609027 8.220176 41 H 4.593491 10.782644 8.885074 6.286979 6.419685 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273965 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514522 6.336643 4.950947 4.298020 0.000000 41 H 4.098028 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882449 10.717455 8.887536 43 H 3.194805 6.906398 8.552361 10.579221 9.395720 41 42 43 41 H 0.000000 42 H 6.536429 0.000000 43 H 7.011083 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406101817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000010 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2428 2011. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000089 -0.000000510 2 9 0.000000622 0.000001911 -0.000000470 3 9 0.000001293 -0.000000105 0.000000693 4 8 -0.000000435 0.000000013 -0.000000211 5 1 -0.000000380 0.000000080 -0.000000217 6 7 0.000000879 -0.000000105 0.000000471 7 7 0.000000085 -0.000000091 0.000000064 8 7 0.000000406 -0.000000388 0.000000352 9 7 -0.000000280 -0.000000236 -0.000000056 10 7 -0.000000659 -0.000000601 -0.000000086 11 6 0.000000367 0.000000067 0.000000165 12 6 0.000000908 -0.000000420 0.000000603 13 6 0.000000259 -0.000000653 0.000000389 14 6 0.000000042 -0.000000239 0.000000085 15 6 0.000000529 0.000000352 0.000000127 16 6 0.000000337 0.000000893 -0.000000194 17 6 0.000000742 0.000001365 -0.000000189 18 6 0.000001309 0.000001253 0.000000128 19 6 0.000001532 0.000000747 0.000000408 20 6 0.000001121 0.000000334 0.000000379 21 6 0.000000105 -0.000000242 0.000000163 22 6 -0.000000338 -0.000000131 -0.000000095 23 6 -0.000001151 0.000000038 -0.000000580 24 6 -0.000000734 -0.000000140 -0.000000296 25 6 -0.000000718 -0.000000232 -0.000000250 26 6 -0.000001210 -0.000000128 -0.000000516 27 6 -0.000001185 -0.000000177 -0.000000467 28 6 -0.000000694 -0.000000423 -0.000000149 29 6 -0.000000220 -0.000000551 0.000000140 30 6 -0.000000222 -0.000000431 0.000000074 31 6 -0.000000656 -0.000000537 -0.000000158 32 1 0.000000211 0.000000341 -0.000000040 33 1 0.000001237 -0.000000629 0.000000854 34 1 -0.000000094 0.000000944 -0.000000426 35 1 0.000001510 0.000001580 0.000000100 36 1 0.000000370 -0.000000546 0.000000399 37 1 -0.000001563 0.000000151 -0.000000814 38 1 -0.000001580 0.000000015 -0.000000766 39 1 -0.000001546 -0.000000144 -0.000000690 40 1 0.000000165 -0.000000684 0.000000345 41 1 0.000000133 -0.000000511 0.000000264 42 1 0.000000601 -0.000000833 0.000000628 43 1 -0.000000119 -0.000001000 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000653 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 0.000000034 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 8.64D-12 DEPred=-6.14D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.86908470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43851 0.56149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 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-0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.938098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734437 5.275620 7.319854 2 9 0 -1.123712 7.877775 3.771950 3 9 0 3.834762 9.718643 3.963117 4 8 0 3.139280 5.677172 4.877658 5 1 0 3.376050 5.429665 3.957820 6 7 0 5.317175 7.407692 0.969219 7 7 0 4.494004 6.002642 2.518427 8 7 0 4.996589 7.113328 3.109805 9 7 0 2.017304 7.547415 8.471934 10 7 0 -0.449370 9.374771 15.437103 11 6 0 4.706590 6.229370 1.236530 12 6 0 5.477588 7.936971 2.169240 13 6 0 4.934305 7.259648 4.554739 14 6 0 3.530824 6.986905 5.059492 15 6 0 2.381041 8.044354 4.920954 16 6 0 1.044950 7.519994 4.567168 17 6 0 0.091349 8.347380 4.105520 18 6 0 0.283923 9.777843 4.192991 19 6 0 1.559353 10.217590 4.182322 20 6 0 2.589795 9.395659 4.384939 21 6 0 3.040287 7.614708 6.291617 22 6 0 2.291243 6.927543 7.363599 23 6 0 1.091190 5.481709 8.896185 24 6 0 1.333752 6.743508 9.357612 25 6 0 0.942744 7.293563 10.668697 26 6 0 0.246014 6.522719 11.606147 27 6 0 -0.114152 7.052540 12.832158 28 6 0 0.220525 8.374471 13.142551 29 6 0 0.916245 9.154823 12.215219 30 6 0 1.271280 8.614229 10.991322 31 6 0 -0.150219 8.927971 14.412038 32 1 0 4.411144 5.520664 0.476186 33 1 0 5.924895 8.892572 2.399249 34 1 0 0.837909 6.466518 4.696110 35 1 0 -0.579231 10.398156 4.428318 36 1 0 3.647491 8.419847 6.691303 37 1 0 0.581975 4.666746 9.388050 38 1 0 -0.021260 5.496606 11.382655 39 1 0 -0.653686 6.447282 13.551187 40 1 0 1.175461 10.179290 12.456059 41 1 0 1.810131 9.212318 10.267603 42 1 0 5.279395 8.256009 4.810997 43 1 0 5.595635 6.521766 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313442 0.981540 0.000000 6 N 7.596861 7.039979 4.062200 4.797272 4.075818 7 N 5.585469 6.053608 4.041088 2.739922 1.910491 8 N 5.634120 6.203298 2.977524 2.938953 2.485960 9 N 2.562880 5.662594 5.324173 4.204219 5.168005 10 N 9.352100 11.780132 12.252526 11.749576 12.726807 11 C 6.837409 6.567954 4.513246 4.002398 3.132935 12 C 6.900927 6.793331 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720041 3.692053 2.415368 2.486031 2.958761 16 C 3.617994 2.337407 3.603053 2.806887 3.189797 17 C 4.739977 1.344683 3.989208 4.125056 4.395922 18 C 5.670209 2.401868 3.558764 5.043544 5.340712 19 C 5.856435 3.583570 2.339762 4.857474 5.125916 20 C 5.130310 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074925 7.057901 4.514581 5.441576 24 C 2.543167 6.206877 6.648839 4.946412 5.920719 25 C 3.989188 7.223341 7.694777 6.401064 7.377734 26 C 4.705632 8.067649 9.028231 7.372822 8.335994 27 C 6.079492 9.153557 10.067866 8.703479 9.673113 28 C 6.767467 9.479549 9.956481 9.170769 10.148325 29 C 6.299385 8.779582 8.771136 8.418773 9.386803 30 C 4.984025 7.641838 7.562198 7.035099 8.002603 31 C 8.196991 10.736017 11.210940 10.596834 11.574255 32 H 7.352591 6.859495 5.487616 4.584222 3.633384 33 H 7.406391 7.252378 2.738016 4.923511 4.573563 34 H 3.017620 2.587214 4.482714 2.439741 2.839418 35 H 6.320950 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282462 6.154372 38 H 4.431440 8.050354 9.367180 7.234404 8.165438 39 H 6.775355 9.894479 11.080572 9.497883 10.454999 40 H 7.123134 9.273452 8.911461 9.030937 9.981062 41 H 4.918592 7.251341 6.640937 6.581444 7.521564 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324104 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795436 3.314839 3.603986 10.971355 16 C 5.586570 4.289017 4.231399 4.024105 11.127833 17 C 6.166738 5.234503 5.155163 4.838885 11.390903 18 C 6.429926 5.897549 5.521065 5.127258 11.275205 19 C 5.686896 5.398751 4.754085 5.073493 11.463656 20 C 4.801849 4.315373 3.553542 4.521867 11.462429 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045026 9.752159 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878480 3.505833 28 C 13.232555 11.694451 11.182900 5.072188 2.591202 29 C 12.202179 10.805756 10.184570 4.219985 3.506254 30 C 10.875088 9.433784 8.845843 2.835835 4.827424 31 C 14.591539 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902487 4.280714 4.497704 4.100751 11.201962 35 H 7.461625 6.978964 6.604419 5.587446 11.057013 36 H 6.046036 4.896157 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960834 9.809824 4.102908 5.626899 39 H 13.959925 12.182701 11.890823 5.843226 3.488354 40 H 12.521304 11.278903 10.552422 4.848579 3.489119 41 H 10.100296 8.806527 8.111310 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123716 43 H 4.151342 2.778082 2.083249 5.079797 12.381216 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568245 0.000000 16 C 5.115317 5.056898 3.898079 2.589621 1.478262 17 C 5.832454 5.738396 4.983891 3.819809 2.449376 18 C 6.394709 5.870140 5.300775 4.368356 2.816526 19 C 5.872707 4.960473 4.503156 3.885030 2.437971 20 C 4.941527 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655028 7.301657 6.185093 5.972348 26 C 11.292110 10.882311 8.499735 7.339219 7.180914 27 C 12.584743 12.072597 9.697705 8.585132 8.354450 28 C 12.902696 12.175453 9.859668 8.844165 8.507142 29 C 11.977337 11.100032 8.855475 7.920878 7.522305 30 C 10.613429 9.796981 7.528761 6.552887 6.197233 31 C 14.299127 13.510751 11.216150 10.236597 9.862491 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195347 5.483970 4.174865 2.766702 2.218418 35 H 7.450248 6.917075 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003624 8.618955 7.404099 7.349534 39 H 13.432454 13.013855 10.621754 9.482099 9.286611 40 H 12.407601 11.373432 9.224103 8.393346 7.923963 41 H 9.942220 8.981105 6.797809 5.919263 5.502430 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118376 4.179778 4.712356 4.634716 3.879838 23 C 4.785094 5.671175 6.420941 6.698377 6.157610 24 C 4.861552 5.630314 6.081336 6.237289 5.773996 25 C 6.106584 6.701544 6.967099 7.141653 6.827679 26 C 7.154025 7.720927 8.096429 8.395839 8.117446 27 C 8.358953 8.824571 9.067578 9.361508 9.173715 28 C 8.657193 9.037994 9.059145 9.245283 9.129733 29 C 7.821887 8.191436 8.071192 8.128376 8.010746 30 C 6.520608 6.991259 6.967509 7.001160 6.781844 31 C 10.016600 10.325683 10.263512 10.451451 10.405244 32 H 5.662572 6.310548 6.998012 6.627916 5.797521 33 H 5.513412 6.102364 5.985130 4.898263 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621055 6.457004 7.293887 7.672466 7.171128 38 H 7.189003 7.816411 8.373375 8.753904 8.425453 39 H 9.205904 9.663647 9.977354 10.338685 10.160374 40 H 8.326073 8.617580 8.320715 8.282727 8.231488 41 H 5.995367 6.455508 6.288883 6.172853 5.936937 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609059 9.785828 34 H 2.952024 3.072494 4.321416 4.695976 6.030488 35 H 4.931570 5.375933 6.850080 6.427590 7.134230 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351564 43 H 3.058295 4.074052 6.035940 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643398 12.776006 11.401622 33 H 11.073973 12.194319 12.174843 11.023095 9.775343 34 H 6.935569 8.212498 8.681233 7.985620 6.665596 35 H 8.198858 9.057262 8.981802 8.026093 7.048391 36 H 6.270951 7.330047 7.305118 6.205927 4.916739 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632108 9.740519 9.747870 8.641032 7.374939 43 H 8.488637 9.694626 9.918447 8.981520 7.667503 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071464 5.609849 6.085946 0.000000 35 H 10.100503 8.019546 6.977647 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961065 5.186520 37 H 6.628317 9.737199 9.759495 5.031797 7.667881 38 H 4.579089 11.772759 11.295616 6.810932 8.526391 39 H 2.673642 14.052288 13.176605 8.979845 9.941916 40 H 2.673776 13.254803 11.196080 8.609032 8.220188 41 H 4.593491 10.782645 8.885073 6.286984 6.419698 42 H 11.050439 5.198708 2.576512 4.789809 6.249699 43 H 11.273964 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634293 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514521 6.336643 4.950947 4.298020 0.000000 41 H 4.098027 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882451 10.717456 8.887534 43 H 3.194804 6.906398 8.552365 10.579223 9.395716 41 42 43 41 H 0.000000 42 H 6.536426 0.000000 43 H 7.011078 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405932540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2225 2132. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000993 0.000000094 -0.000000508 2 9 0.000000631 0.000001917 -0.000000471 3 9 0.000001342 -0.000000095 0.000000686 4 8 -0.000000435 0.000000007 -0.000000213 5 1 -0.000000384 0.000000077 -0.000000219 6 7 0.000000883 -0.000000111 0.000000459 7 7 0.000000070 -0.000000082 0.000000062 8 7 0.000000412 -0.000000392 0.000000360 9 7 -0.000000265 -0.000000236 -0.000000043 10 7 -0.000000689 -0.000000560 0.000000001 11 6 0.000000360 0.000000068 0.000000160 12 6 0.000000918 -0.000000421 0.000000611 13 6 0.000000252 -0.000000650 0.000000389 14 6 0.000000046 -0.000000219 0.000000098 15 6 0.000000517 0.000000303 0.000000129 16 6 0.000000343 0.000000887 -0.000000188 17 6 0.000000748 0.000001390 -0.000000201 18 6 0.000001318 0.000001260 0.000000139 19 6 0.000001445 0.000000767 0.000000412 20 6 0.000001118 0.000000322 0.000000385 21 6 0.000000111 -0.000000244 0.000000159 22 6 -0.000000330 -0.000000133 -0.000000106 23 6 -0.000001161 0.000000037 -0.000000585 24 6 -0.000000722 -0.000000149 -0.000000300 25 6 -0.000000719 -0.000000235 -0.000000260 26 6 -0.000001172 -0.000000156 -0.000000466 27 6 -0.000001113 -0.000000111 -0.000000418 28 6 -0.000000718 -0.000000387 -0.000000079 29 6 -0.000000322 -0.000000576 0.000000185 30 6 -0.000000272 -0.000000388 0.000000067 31 6 -0.000000582 -0.000000640 -0.000000395 32 1 0.000000207 0.000000345 -0.000000038 33 1 0.000001245 -0.000000631 0.000000854 34 1 -0.000000091 0.000000955 -0.000000429 35 1 0.000001530 0.000001567 0.000000093 36 1 0.000000367 -0.000000548 0.000000397 37 1 -0.000001568 0.000000152 -0.000000815 38 1 -0.000001530 -0.000000007 -0.000000749 39 1 -0.000001492 -0.000000163 -0.000000685 40 1 0.000000121 -0.000000679 0.000000310 41 1 0.000000092 -0.000000494 0.000000236 42 1 0.000000604 -0.000000837 0.000000628 43 1 -0.000000121 -0.000001003 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000037 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -5.00D-12 DEPred=-4.94D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.56185437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53258 0.46742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 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0.00000 2.52010 R32 2.79169 0.00000 -0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 -0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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-0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.919280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734444 5.275617 7.319856 2 9 0 -1.123712 7.877781 3.771959 3 9 0 3.834765 9.718643 3.963119 4 8 0 3.139279 5.677171 4.877656 5 1 0 3.376048 5.429665 3.957818 6 7 0 5.317170 7.407693 0.969216 7 7 0 4.494000 6.002642 2.518424 8 7 0 4.996587 7.113327 3.109803 9 7 0 2.017306 7.547413 8.471934 10 7 0 -0.449381 9.374775 15.437096 11 6 0 4.706585 6.229371 1.236527 12 6 0 5.477586 7.936970 2.169237 13 6 0 4.934306 7.259645 4.554736 14 6 0 3.530825 6.986903 5.059492 15 6 0 2.381044 8.044354 4.920956 16 6 0 1.044951 7.519996 4.567173 17 6 0 0.091351 8.347384 4.105527 18 6 0 0.283927 9.777847 4.192998 19 6 0 1.559357 10.217592 4.182328 20 6 0 2.589798 9.395659 4.384943 21 6 0 3.040291 7.614705 6.291618 22 6 0 2.291247 6.927541 7.363600 23 6 0 1.091195 5.481706 8.896187 24 6 0 1.333755 6.743506 9.357613 25 6 0 0.942744 7.293562 10.668696 26 6 0 0.246018 6.522717 11.606148 27 6 0 -0.114150 7.052539 12.832158 28 6 0 0.220520 8.374472 13.142547 29 6 0 0.916236 9.154826 12.215214 30 6 0 1.271274 8.614231 10.991318 31 6 0 -0.150227 8.927974 14.412032 32 1 0 4.411136 5.520667 0.476182 33 1 0 5.924894 8.892571 2.399246 34 1 0 0.837909 6.466521 4.696114 35 1 0 -0.579226 10.398161 4.428327 36 1 0 3.647497 8.419843 6.691304 37 1 0 0.581981 4.666743 9.388052 38 1 0 -0.021249 5.496602 11.382659 39 1 0 -0.653681 6.447280 13.551189 40 1 0 1.175447 10.179295 12.456051 41 1 0 1.810121 9.212321 10.267598 42 1 0 5.279397 8.256006 4.810995 43 1 0 5.595636 6.521761 5.015352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246703 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596861 7.039979 4.062200 4.797272 4.075818 7 N 5.585469 6.053609 4.041089 2.739922 1.910491 8 N 5.634120 6.203298 2.977524 2.938953 2.485960 9 N 2.562880 5.662588 5.324172 4.204220 5.168006 10 N 9.352100 11.780116 12.252522 11.749576 12.726808 11 C 6.837409 6.567954 4.513246 4.002398 3.132935 12 C 6.900926 6.793331 3.015167 4.232009 3.728547 13 C 4.671335 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720043 3.692052 2.415368 2.486031 2.958762 16 C 3.617997 2.337407 3.603053 2.806887 3.189798 17 C 4.739981 1.344683 3.989208 4.125056 4.395923 18 C 5.670213 2.401868 3.558765 5.043544 5.340713 19 C 5.856438 3.583570 2.339762 4.857474 5.125917 20 C 5.130312 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046265 4.662184 2.909037 3.875535 23 C 1.714952 6.074924 7.057901 4.514581 5.441576 24 C 2.543167 6.206872 6.648838 4.946413 5.920719 25 C 3.989188 7.223333 7.694775 6.401065 7.377734 26 C 4.705632 8.067644 9.028230 7.372823 8.335994 27 C 6.079492 9.153549 10.067865 8.703479 9.673113 28 C 6.767467 9.479535 9.956478 9.170770 10.148325 29 C 6.299385 8.779566 8.771132 8.418774 9.386804 30 C 4.984025 7.641823 7.562195 7.035100 8.002603 31 C 8.196991 10.736002 11.210937 10.596834 11.574255 32 H 7.352592 6.859495 5.487617 4.584222 3.633384 33 H 7.406391 7.252377 2.738016 4.923511 4.573563 34 H 3.017623 2.587214 4.482714 2.439741 2.839419 35 H 6.320954 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282462 6.154372 38 H 4.431440 8.050354 9.367180 7.234405 8.165438 39 H 6.775355 9.894473 11.080570 9.497883 10.455000 40 H 7.123134 9.273433 8.911457 9.030938 9.981062 41 H 4.918592 7.251324 6.640933 6.581445 7.521565 42 H 5.267238 6.497881 2.223772 3.351856 3.512670 43 H 4.666092 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149553 0.000000 10 N 15.698474 14.237289 13.665098 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433207 1.453658 4.892457 12.324107 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795436 3.314839 3.603984 10.971350 16 C 5.586570 4.289018 4.231399 4.024101 11.127824 17 C 6.166737 5.234504 5.155163 4.838880 11.390890 18 C 6.429925 5.897549 5.521064 5.127253 11.275191 19 C 5.686895 5.398751 4.754085 5.073489 11.463646 20 C 4.801849 4.315373 3.553541 4.521865 11.462423 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251775 1.377656 6.860268 25 C 10.640890 8.983586 8.579219 2.458635 5.385824 26 C 11.817110 10.045026 9.752159 3.743095 4.826384 27 C 13.052003 11.345063 10.983967 4.878480 3.505832 28 C 13.232554 11.694452 11.182901 5.072188 2.591202 29 C 12.202178 10.805757 10.184571 4.219985 3.506254 30 C 10.875088 9.433785 8.845844 2.835835 4.827424 31 C 14.591538 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195917 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902487 4.280714 4.497705 4.100747 11.201953 35 H 7.461624 6.978964 6.604418 5.587441 11.056996 36 H 6.046036 4.896157 4.044031 2.566963 9.704905 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960834 9.809824 4.102908 5.626898 39 H 13.959924 12.182701 11.890824 5.843226 3.488354 40 H 12.521303 11.278903 10.552424 4.848579 3.489119 41 H 10.100296 8.806528 8.111312 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123719 43 H 4.151342 2.778082 2.083249 5.079799 12.381222 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696114 1.568245 0.000000 16 C 5.115318 5.056898 3.898079 2.589621 1.478262 17 C 5.832454 5.738395 4.983891 3.819809 2.449376 18 C 6.394709 5.870139 5.300775 4.368356 2.816526 19 C 5.872707 4.960472 4.503156 3.885030 2.437971 20 C 4.941526 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687348 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024781 4.833239 4.740563 25 C 10.211014 9.655028 7.301659 6.185093 5.972345 26 C 11.292110 10.882311 8.499736 7.339219 7.180912 27 C 12.584743 12.072598 9.697707 8.585132 8.354448 28 C 12.902695 12.175454 9.859671 8.844165 8.507138 29 C 11.977336 11.100033 8.855479 7.920879 7.522300 30 C 10.613428 9.796982 7.528764 6.552887 6.197228 31 C 14.299126 13.510751 11.216153 10.236597 9.862486 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195347 5.483970 4.174865 2.766702 2.218417 35 H 7.450248 6.917075 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882162 38 H 11.217547 11.003623 8.618955 7.404099 7.349535 39 H 13.432454 13.013855 10.621755 9.482099 9.286609 40 H 12.407601 11.373432 9.224107 8.393347 7.923957 41 H 9.942219 8.981106 6.797813 5.919263 5.502424 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179777 4.712355 4.634716 3.879837 23 C 4.785094 5.671174 6.420942 6.698378 6.157610 24 C 4.861549 5.630311 6.081333 6.237287 5.773994 25 C 6.106579 6.701537 6.967092 7.141648 6.827676 26 C 7.154022 7.720923 8.096425 8.395837 8.117445 27 C 8.358948 8.824565 9.067571 9.361504 9.173713 28 C 8.657186 9.037984 9.059134 9.245275 9.129728 29 C 7.821877 8.191423 8.071178 8.128366 8.010740 30 C 6.520599 6.991247 6.967496 7.001151 6.781839 31 C 10.016592 10.325671 10.263500 10.451443 10.405239 32 H 5.662572 6.310548 6.998012 6.627916 5.797521 33 H 5.513412 6.102364 5.985129 4.898262 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621056 6.457004 7.293888 7.672467 7.171128 38 H 7.189003 7.816412 8.373375 8.753905 8.425453 39 H 9.205901 9.663642 9.977350 10.338682 10.160372 40 H 8.326062 8.617564 8.320698 8.282714 8.231480 41 H 5.995356 6.455494 6.288867 6.172841 5.936930 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478682 10.911473 33 H 5.010432 6.458292 8.786858 8.609059 9.785829 34 H 2.952024 3.072493 4.321415 4.695972 6.030483 35 H 4.931570 5.375932 6.850081 6.427586 7.134223 36 H 1.084756 2.125643 4.475358 3.908031 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207050 7.351566 43 H 3.058295 4.074053 6.035940 6.088351 7.362430 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643397 12.776005 11.401621 33 H 11.073973 12.194319 12.174844 11.023096 9.775344 34 H 6.935565 8.212494 8.681226 7.985611 6.665588 35 H 8.198854 9.057254 8.981789 8.026075 7.048376 36 H 6.270952 7.330048 7.305119 6.205930 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632108 9.740521 9.747873 8.641036 7.374942 43 H 8.488639 9.694629 9.918453 8.981526 7.667509 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071456 5.609850 6.085945 0.000000 35 H 10.100488 8.019546 6.977646 4.187812 0.000000 36 H 8.619196 6.900443 4.881779 3.961065 5.186520 37 H 6.628317 9.737199 9.759495 5.031797 7.667882 38 H 4.579088 11.772760 11.295616 6.810931 8.526392 39 H 2.673641 14.052288 13.176605 8.979842 9.941911 40 H 2.673776 13.254802 11.196081 8.609022 8.220166 41 H 4.593491 10.782644 8.885074 6.286974 6.419679 42 H 11.050442 5.198708 2.576512 4.789809 6.249699 43 H 11.273970 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634294 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514523 6.336643 4.950947 4.298020 0.000000 41 H 4.098030 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882451 10.717457 8.887538 43 H 3.194804 6.906398 8.552365 10.579225 9.395724 41 42 43 41 H 0.000000 42 H 6.536431 0.000000 43 H 7.011085 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407419321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3213 1085. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001000 0.000000096 -0.000000529 2 9 0.000000626 0.000001911 -0.000000478 3 9 0.000001317 -0.000000104 0.000000671 4 8 -0.000000433 0.000000006 -0.000000201 5 1 -0.000000386 0.000000087 -0.000000226 6 7 0.000000897 -0.000000136 0.000000482 7 7 0.000000071 -0.000000077 0.000000075 8 7 0.000000414 -0.000000406 0.000000373 9 7 -0.000000246 -0.000000253 -0.000000002 10 7 -0.000000628 -0.000000617 -0.000000105 11 6 0.000000386 0.000000077 0.000000132 12 6 0.000000881 -0.000000396 0.000000595 13 6 0.000000245 -0.000000651 0.000000376 14 6 0.000000072 -0.000000196 0.000000112 15 6 0.000000484 0.000000292 0.000000139 16 6 0.000000344 0.000000892 -0.000000194 17 6 0.000000755 0.000001371 -0.000000188 18 6 0.000001306 0.000001274 0.000000098 19 6 0.000001463 0.000000751 0.000000400 20 6 0.000001157 0.000000329 0.000000446 21 6 0.000000107 -0.000000225 0.000000138 22 6 -0.000000349 -0.000000140 -0.000000114 23 6 -0.000001175 0.000000059 -0.000000572 24 6 -0.000000731 -0.000000135 -0.000000296 25 6 -0.000000729 -0.000000237 -0.000000256 26 6 -0.000001192 -0.000000130 -0.000000542 27 6 -0.000001194 -0.000000308 -0.000000505 28 6 -0.000000666 -0.000000437 -0.000000197 29 6 -0.000000167 -0.000000495 0.000000046 30 6 -0.000000233 -0.000000445 0.000000040 31 6 -0.000000738 -0.000000449 0.000000041 32 1 0.000000217 0.000000334 -0.000000034 33 1 0.000001244 -0.000000631 0.000000854 34 1 -0.000000090 0.000000953 -0.000000430 35 1 0.000001521 0.000001567 0.000000096 36 1 0.000000364 -0.000000549 0.000000395 37 1 -0.000001561 0.000000159 -0.000000818 38 1 -0.000001567 0.000000026 -0.000000757 39 1 -0.000001539 -0.000000150 -0.000000663 40 1 0.000000159 -0.000000666 0.000000356 41 1 0.000000114 -0.000000512 0.000000266 42 1 0.000000602 -0.000000838 0.000000631 43 1 -0.000000123 -0.000001002 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000030 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.73D-11 DEPred=-3.92D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.50339863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65465 0.34535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-6.492055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734419 5.275627 7.319848 2 9 0 -1.123711 7.877769 3.771929 3 9 0 3.834759 9.718645 3.963117 4 8 0 3.139279 5.677174 4.877660 5 1 0 3.376052 5.429666 3.957823 6 7 0 5.317185 7.407691 0.969226 7 7 0 4.494010 6.002641 2.518433 8 7 0 4.996592 7.113329 3.109811 9 7 0 2.017298 7.547417 8.471934 10 7 0 -0.449347 9.374764 15.437115 11 6 0 4.706601 6.229368 1.236537 12 6 0 5.477593 7.936971 2.169246 13 6 0 4.934303 7.259652 4.554744 14 6 0 3.530820 6.986907 5.059494 15 6 0 2.381036 8.044355 4.920949 16 6 0 1.044947 7.519991 4.567158 17 6 0 0.091348 8.347376 4.105505 18 6 0 0.283918 9.777839 4.192975 19 6 0 1.559348 10.217588 4.182311 20 6 0 2.589790 9.395659 4.384934 21 6 0 3.040278 7.614711 6.291615 22 6 0 2.291233 6.927547 7.363596 23 6 0 1.091175 5.481715 8.896181 24 6 0 1.333745 6.743510 9.357611 25 6 0 0.942742 7.293564 10.668698 26 6 0 0.246013 6.522720 11.606149 27 6 0 -0.114146 7.052538 12.832163 28 6 0 0.220536 8.374467 13.142558 29 6 0 0.916254 9.154820 12.215225 30 6 0 1.271283 8.614228 10.991326 31 6 0 -0.150201 8.927965 14.412047 32 1 0 4.411158 5.520660 0.476192 33 1 0 5.924897 8.892574 2.399255 34 1 0 0.837908 6.466516 4.696100 35 1 0 -0.579238 10.398151 4.428297 36 1 0 3.647479 8.419852 6.691303 37 1 0 0.581957 4.666753 9.388044 38 1 0 -0.021263 5.496607 11.382656 39 1 0 -0.653679 6.447280 13.551193 40 1 0 1.175474 10.179286 12.456067 41 1 0 1.810132 9.212318 10.267606 42 1 0 5.279390 8.256014 4.811002 43 1 0 5.595632 6.521771 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246692 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125976 4.313442 0.981540 0.000000 6 N 7.596862 7.039976 4.062202 4.797272 4.075818 7 N 5.585470 6.053606 4.041090 2.739922 1.910491 8 N 5.634122 6.203296 2.977526 2.938953 2.485960 9 N 2.562880 5.662607 5.324173 4.204219 5.168005 10 N 9.352100 11.780166 12.252528 11.749574 12.726807 11 C 6.837409 6.567951 4.513247 4.002398 3.132936 12 C 6.900928 6.793329 3.015168 4.232009 3.728547 13 C 4.671339 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959191 1.379047 1.913800 15 C 3.720038 3.692052 2.415368 2.486031 2.958761 16 C 3.617989 2.337407 3.603053 2.806887 3.189796 17 C 4.739971 1.344683 3.989208 4.125056 4.395921 18 C 5.670203 2.401868 3.558764 5.043544 5.340711 19 C 5.856430 3.583570 2.339762 4.857474 5.125916 20 C 5.130306 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874097 3.237227 2.400650 3.214615 22 C 1.743788 5.046269 4.662184 2.909037 3.875535 23 C 1.714952 6.074928 7.057900 4.514582 5.441576 24 C 2.543167 6.206889 6.648839 4.946412 5.920719 25 C 3.989188 7.223361 7.694778 6.401064 7.377734 26 C 4.705632 8.067670 9.028232 7.372822 8.335994 27 C 6.079492 9.153582 10.067868 8.703478 9.673113 28 C 6.767466 9.479577 9.956483 9.170768 10.148324 29 C 6.299385 8.779611 8.771138 8.418772 9.386803 30 C 4.984025 7.641862 7.562199 7.035098 8.002602 31 C 8.196991 10.736049 11.210942 10.596833 11.574254 32 H 7.352591 6.859491 5.487618 4.584222 3.633384 33 H 7.406393 7.252375 2.738017 4.923511 4.573563 34 H 3.017616 2.587213 4.482714 2.439741 2.839416 35 H 6.320944 2.660751 4.490154 6.026352 6.368007 36 H 3.733768 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095194 5.282463 6.154372 38 H 4.431440 8.050372 9.367180 7.234404 8.165438 39 H 6.775355 9.894505 11.080573 9.497882 10.454999 40 H 7.123134 9.273483 8.911464 9.030936 9.981061 41 H 4.918592 7.251364 6.640938 6.581443 7.521564 42 H 5.267241 6.497881 2.223772 3.351856 3.512671 43 H 4.666099 6.966666 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149551 0.000000 10 N 15.698474 14.237286 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602473 13 C 3.608941 2.433207 1.453658 4.892453 12.324097 14 C 4.483129 2.890242 2.442484 3.774873 11.368316 15 C 4.964114 3.795436 3.314840 3.603990 10.971363 16 C 5.586568 4.289016 4.231398 4.024113 11.127850 17 C 6.166735 5.234502 5.155162 4.838896 11.390929 18 C 6.429925 5.897549 5.521064 5.127268 11.275231 19 C 5.686896 5.398751 4.754086 5.073499 11.463674 20 C 4.801850 4.315373 3.553542 4.521870 11.462439 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251773 1.377656 6.860268 25 C 10.640890 8.983585 8.579217 2.458635 5.385824 26 C 11.817110 10.045025 9.752157 3.743095 4.826384 27 C 13.052003 11.345061 10.983964 4.878479 3.505833 28 C 13.232554 11.694450 11.182897 5.072188 2.591202 29 C 12.202178 10.805755 10.184567 4.219985 3.506254 30 C 10.875088 9.433783 8.845840 2.835835 4.827424 31 C 14.591539 13.099018 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128933 7.345489 14.520651 34 H 5.902484 4.280712 4.497703 4.100760 11.201979 35 H 7.461623 6.978963 6.604418 5.587458 11.057046 36 H 6.046036 4.896158 4.044031 2.566959 9.704900 37 H 10.040499 8.017500 8.055492 3.346295 7.734353 38 H 11.857099 9.960834 9.809822 4.102908 5.626899 39 H 13.959925 12.182700 11.890821 5.843226 3.488354 40 H 12.521303 11.278901 10.552418 4.848579 3.489118 41 H 10.100296 8.806526 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123708 43 H 4.151342 2.778082 2.083249 5.079792 12.381203 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143919 2.696115 1.568245 0.000000 16 C 5.115316 5.056897 3.898078 2.589621 1.478262 17 C 5.832452 5.738394 4.983891 3.819809 2.449376 18 C 6.394708 5.870139 5.300775 4.368356 2.816526 19 C 5.872707 4.960473 4.503156 3.885030 2.437971 20 C 4.941527 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687350 23 C 8.502967 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024778 4.833239 4.740568 25 C 10.211014 9.655026 7.301653 6.185092 5.972353 26 C 11.292110 10.882310 8.499731 7.339218 7.180919 27 C 12.584743 12.072596 9.697701 8.585132 8.354456 28 C 12.902696 12.175451 9.859663 8.844164 8.507149 29 C 11.977337 11.100030 8.855470 7.920877 7.522312 30 C 10.613429 9.796979 7.528756 6.552886 6.197239 31 C 14.299127 13.510748 11.216143 10.236596 9.862498 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195344 5.483968 4.174865 2.766702 2.218418 35 H 7.450247 6.917074 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268308 9.315182 7.001916 5.728461 5.882161 38 H 11.217547 11.003623 8.618952 7.404098 7.349538 39 H 13.432455 13.013854 10.621750 9.482098 9.286616 40 H 12.407601 11.373429 9.224097 8.393345 7.923971 41 H 9.942220 8.981103 6.797804 5.919262 5.502437 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662961 2.647668 22 C 3.118378 4.179781 4.712358 4.634717 3.879838 23 C 4.785096 5.671177 6.420943 6.698377 6.157610 24 C 4.861560 5.630324 6.081345 6.237295 5.773999 25 C 6.106595 6.701559 6.967114 7.141662 6.827684 26 C 7.154036 7.720943 8.096444 8.395849 8.117452 27 C 8.358966 8.824590 9.067596 9.361521 9.173722 28 C 8.657208 9.038017 9.059167 9.245298 9.129741 29 C 7.821902 8.191459 8.071215 8.128392 8.010754 30 C 6.520621 6.991279 6.967529 7.001173 6.781851 31 C 10.016616 10.325708 10.263537 10.451468 10.405253 32 H 5.662571 6.310546 6.998011 6.627916 5.797522 33 H 5.513411 6.102363 5.985129 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397462 4.404465 3.726551 2.718500 37 H 5.621056 6.457004 7.293887 7.672465 7.171127 38 H 7.189012 7.816424 8.373387 8.753911 8.425457 39 H 9.205917 9.663666 9.977373 10.338697 10.160381 40 H 8.326089 8.617605 8.320741 8.282745 8.231497 41 H 5.995380 6.455527 6.288902 6.172866 5.936945 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911475 33 H 5.010432 6.458292 8.786859 8.609058 9.785827 34 H 2.952026 3.072498 4.321419 4.695984 6.030500 35 H 4.931570 5.375935 6.850082 6.427600 7.134248 36 H 1.084756 2.125643 4.475358 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207047 7.351560 43 H 3.058295 4.074051 6.035941 6.088345 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643399 12.776007 11.401623 33 H 11.073971 12.194317 12.174840 11.023092 9.775341 34 H 6.935581 8.212512 8.681249 7.985635 6.665609 35 H 8.198876 9.057285 8.981831 8.026121 7.048415 36 H 6.270949 7.330044 7.305114 6.205924 4.916735 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632104 9.740514 9.747864 8.641026 7.374933 43 H 8.488630 9.694617 9.918437 8.981509 7.667494 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461622 4.166459 0.000000 34 H 10.071481 5.609847 6.085944 0.000000 35 H 10.100535 8.019545 6.977646 4.187812 0.000000 36 H 8.619191 6.900443 4.881780 3.961066 5.186521 37 H 6.628317 9.737199 9.759496 5.031799 7.667881 38 H 4.579088 11.772761 11.295615 6.810942 8.526405 39 H 2.673641 14.052289 13.176602 8.979859 9.941939 40 H 2.673776 13.254805 11.196076 8.609048 8.220220 41 H 4.593491 10.782646 8.885071 6.286997 6.419722 42 H 11.050432 5.198708 2.576512 4.789809 6.249699 43 H 11.273952 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098023 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882448 10.717451 8.887526 43 H 3.194805 6.906399 8.552360 10.579215 9.395704 41 42 43 41 H 0.000000 42 H 6.536421 0.000000 43 H 7.011068 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402963161 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000011 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2439 2413. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000991 0.000000043 -0.000000479 2 9 0.000000675 0.000001926 -0.000000442 3 9 0.000001328 -0.000000105 0.000000680 4 8 -0.000000439 0.000000019 -0.000000240 5 1 -0.000000383 0.000000070 -0.000000203 6 7 0.000000883 -0.000000055 0.000000370 7 7 0.000000133 -0.000000001 0.000000087 8 7 0.000000379 -0.000000406 0.000000289 9 7 -0.000000324 -0.000000230 -0.000000032 10 7 -0.000000681 -0.000000613 -0.000000138 11 6 0.000000310 0.000000000 0.000000223 12 6 0.000000926 -0.000000477 0.000000743 13 6 0.000000270 -0.000000650 0.000000346 14 6 0.000000013 -0.000000284 0.000000084 15 6 0.000000633 0.000000382 0.000000115 16 6 0.000000322 0.000000898 -0.000000197 17 6 0.000000639 0.000001401 -0.000000224 18 6 0.000001353 0.000001246 0.000000144 19 6 0.000001494 0.000000739 0.000000414 20 6 0.000001052 0.000000350 0.000000367 21 6 0.000000131 -0.000000236 0.000000151 22 6 -0.000000311 -0.000000115 -0.000000081 23 6 -0.000001110 0.000000064 -0.000000568 24 6 -0.000000744 -0.000000165 -0.000000317 25 6 -0.000000709 -0.000000239 -0.000000258 26 6 -0.000001162 -0.000000143 -0.000000517 27 6 -0.000001159 -0.000000182 -0.000000448 28 6 -0.000000718 -0.000000435 -0.000000155 29 6 -0.000000253 -0.000000520 0.000000127 30 6 -0.000000250 -0.000000443 0.000000053 31 6 -0.000000637 -0.000000508 -0.000000094 32 1 0.000000202 0.000000352 -0.000000059 33 1 0.000001242 -0.000000623 0.000000846 34 1 -0.000000096 0.000000913 -0.000000421 35 1 0.000001527 0.000001571 0.000000110 36 1 0.000000372 -0.000000545 0.000000408 37 1 -0.000001562 0.000000158 -0.000000824 38 1 -0.000001550 0.000000002 -0.000000749 39 1 -0.000001522 -0.000000156 -0.000000680 40 1 0.000000129 -0.000000669 0.000000327 41 1 0.000000107 -0.000000497 0.000000252 42 1 0.000000599 -0.000000838 0.000000631 43 1 -0.000000116 -0.000000997 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000651 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 0.000000034 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -4.82D-11 DEPred=-6.49D-12 R= 7.42D+00 Trust test= 7.42D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.89992532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806422D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 -0.00000 -0.00000 2.10836 A26 2.03154 -0.00000 0.00000 -0.00000 -0.00000 2.03154 A27 2.15130 0.00000 0.00000 0.00000 0.00000 2.15130 A28 1.94711 -0.00000 0.00000 0.00000 0.00000 1.94711 A29 2.08074 -0.00000 0.00000 -0.00000 -0.00000 2.08074 A30 2.10291 0.00000 0.00000 0.00000 0.00000 2.10291 A31 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A32 2.08299 0.00000 0.00000 -0.00000 -0.00000 2.08299 A33 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A34 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A35 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A36 2.08705 -0.00000 0.00000 -0.00000 -0.00000 2.08705 A37 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 A38 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 A39 2.17186 -0.00000 0.00000 -0.00000 -0.00000 2.17186 A40 2.12748 0.00000 0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 -0.00000 0.00000 0.00000 0.00000 2.05333 A42 2.11329 0.00000 0.00000 0.00000 0.00000 2.11329 A43 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A44 2.18932 -0.00000 0.00000 -0.00000 -0.00000 2.18932 A45 2.02622 0.00000 0.00000 0.00000 0.00000 2.02623 A46 2.14630 0.00000 0.00000 -0.00000 -0.00000 2.14630 A47 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 0.00000 0.00000 0.00000 0.00000 1.94089 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 -0.00000 0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 0.00000 0.00000 0.00000 0.00000 2.09908 A52 1.93380 0.00000 0.00000 0.00000 0.00000 1.93380 A53 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 -0.00000 0.00000 -0.00000 -0.00000 2.24918 A55 1.99346 0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A57 2.21199 -0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14013 -0.00000 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0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 0.00000 -0.00000 -0.00000 2.31323 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 -0.00000 0.00000 -0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 -0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 0.00000 0.00000 0.00000 0.00000 0.48373 D70 -2.48230 0.00000 0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 0.00000 -0.00000 -0.00000 -0.25662 D72 2.69707 -0.00000 0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 0.00000 0.00000 0.00000 0.00000 2.76796 D74 -0.23982 0.00000 0.00000 0.00000 0.00000 -0.23982 D75 -0.09039 0.00000 0.00000 0.00004 0.00004 -0.09035 D76 3.02404 0.00000 0.00000 0.00004 0.00004 3.02408 D77 1.24877 0.00000 0.00000 0.00003 0.00003 1.24880 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-0.00000 -0.00000 -3.14150 D97 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D100 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.322068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734477 5.275603 7.319866 2 9 0 -1.123713 7.877805 3.772004 3 9 0 3.834777 9.718638 3.963121 4 8 0 3.139278 5.677167 4.877650 5 1 0 3.376041 5.429663 3.957810 6 7 0 5.317151 7.407695 0.969202 7 7 0 4.493984 6.002641 2.518410 8 7 0 4.996581 7.113321 3.109790 9 7 0 2.017318 7.547407 8.471934 10 7 0 -0.449432 9.374791 15.437069 11 6 0 4.706562 6.229374 1.236513 12 6 0 5.477577 7.936966 2.169224 13 6 0 4.934310 7.259634 4.554724 14 6 0 3.530832 6.986896 5.059489 15 6 0 2.381055 8.044354 4.920966 16 6 0 1.044956 7.520005 4.567194 17 6 0 0.091356 8.347399 4.105561 18 6 0 0.283940 9.777861 4.193036 19 6 0 1.559373 10.217599 4.182353 20 6 0 2.589812 9.395660 4.384955 21 6 0 3.040310 7.614696 6.291621 22 6 0 2.291268 6.927532 7.363604 23 6 0 1.091222 5.481695 8.896195 24 6 0 1.333770 6.743499 9.357615 25 6 0 0.942748 7.293559 10.668693 26 6 0 0.246033 6.522710 11.606150 27 6 0 -0.114149 7.052537 12.832154 28 6 0 0.220497 8.374479 13.142532 29 6 0 0.916202 9.154837 12.215193 30 6 0 1.271253 8.614237 10.991304 31 6 0 -0.150265 8.927986 14.412010 32 1 0 4.411105 5.520674 0.476167 33 1 0 5.924890 8.892564 2.399234 34 1 0 0.837910 6.466530 4.696134 35 1 0 -0.579207 10.398179 4.428376 36 1 0 3.647523 8.419829 6.691307 37 1 0 0.582011 4.666731 9.388061 38 1 0 -0.021215 5.496588 11.382670 39 1 0 -0.653671 6.447275 13.551188 40 1 0 1.175393 10.179313 12.456022 41 1 0 1.810091 9.212331 10.267580 42 1 0 5.279407 8.255992 4.810985 43 1 0 5.595640 6.521746 5.015333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246716 0.000000 3 F 5.951434 5.292619 0.000000 4 O 2.845899 4.923246 4.201615 0.000000 5 H 3.744582 5.125983 4.313441 0.981540 0.000000 6 N 7.596861 7.039988 4.062197 4.797272 4.075818 7 N 5.585467 6.053615 4.041087 2.739922 1.910490 8 N 5.634117 6.203302 2.977523 2.938952 2.485959 9 N 2.562880 5.662560 5.324171 4.204221 5.168006 10 N 9.352100 11.780041 12.252516 11.749578 12.726809 11 C 6.837409 6.567963 4.513243 4.002398 3.132935 12 C 6.900925 6.793337 3.015164 4.232009 3.728546 13 C 4.671330 6.139579 2.757838 2.414668 2.476551 14 C 3.356296 4.910817 2.959193 1.379046 1.913800 15 C 3.720049 3.692053 2.415368 2.486032 2.958763 16 C 3.618008 2.337407 3.603053 2.806887 3.189801 17 C 4.739993 1.344683 3.989208 4.125056 4.395927 18 C 5.670225 2.401868 3.558765 5.043544 5.340715 19 C 5.856447 3.583570 2.339762 4.857474 5.125918 20 C 5.130319 4.058308 1.353586 3.791022 4.065679 21 C 2.869467 4.874093 3.237231 2.400651 3.214616 22 C 1.743788 5.046257 4.662186 2.909038 3.875536 23 C 1.714952 6.074917 7.057903 4.514581 5.441576 24 C 2.543167 6.206845 6.648838 4.946413 5.920720 25 C 3.989188 7.223290 7.694773 6.401066 7.377735 26 C 4.705632 8.067610 9.028230 7.372823 8.335995 27 C 6.079492 9.153503 10.067863 8.703480 9.673114 28 C 6.767467 9.479472 9.956474 9.170772 10.148326 29 C 6.299385 8.779494 8.771126 8.418777 9.386805 30 C 4.984025 7.641759 7.562190 7.035102 8.002605 31 C 8.196991 10.735932 11.210931 10.596837 11.574256 32 H 7.352593 6.859505 5.487614 4.584222 3.633384 33 H 7.406389 7.252382 2.738013 4.923511 4.573563 34 H 3.017633 2.587214 4.482714 2.439741 2.839423 35 H 6.320967 2.660751 4.490154 6.026352 6.368011 36 H 3.733763 5.619681 3.027370 3.327139 4.060394 37 H 2.444654 6.690335 8.095198 5.282462 6.154372 38 H 4.431440 8.050338 9.367182 7.234405 8.165438 39 H 6.775355 9.894433 11.080569 9.497884 10.455000 40 H 7.123134 9.273349 8.911449 9.030941 9.981064 41 H 4.918593 7.251253 6.640926 6.581448 7.521567 42 H 5.267232 6.497881 2.223773 3.351856 3.512670 43 H 4.666083 6.966669 3.798409 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630583 6.149556 0.000000 10 N 15.698475 14.237293 13.665106 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200646 14.602482 13 C 3.608941 2.433206 1.453658 4.892463 12.324122 14 C 4.483130 2.890242 2.442484 3.774875 11.368321 15 C 4.964115 3.795437 3.314839 3.603975 10.971332 16 C 5.586574 4.289021 4.231401 4.024082 11.127785 17 C 6.166744 5.234508 5.155166 4.838857 11.390832 18 C 6.429930 5.897553 5.521066 5.127231 11.275131 19 C 5.686897 5.398752 4.754086 5.073475 11.463605 20 C 4.801849 4.315373 3.553541 4.521857 11.462402 21 C 5.792667 4.353046 3.768610 2.409317 9.945625 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251777 1.377656 6.860268 25 C 10.640890 8.983588 8.579223 2.458635 5.385824 26 C 11.817110 10.045027 9.752162 3.743095 4.826383 27 C 13.052003 11.345064 10.983971 4.878480 3.505832 28 C 13.232555 11.694455 11.182907 5.072188 2.591202 29 C 12.202179 10.805761 10.184579 4.219985 3.506254 30 C 10.875089 9.433788 8.845851 2.835835 4.827424 31 C 14.591539 13.099024 12.550826 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195914 33 H 2.149227 3.226972 2.128932 7.345492 14.520663 34 H 5.902492 4.280719 4.497707 4.100728 11.201916 35 H 7.461629 6.978968 6.604420 5.587414 11.056920 36 H 6.046036 4.896157 4.044030 2.566968 9.704914 37 H 10.040499 8.017499 8.055490 3.346295 7.734352 38 H 11.857099 9.960834 9.809824 4.102908 5.626898 39 H 13.959925 12.182703 11.890827 5.843226 3.488354 40 H 12.521304 11.278908 10.552433 4.848579 3.489119 41 H 10.100297 8.806532 8.111320 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954379 12.123736 43 H 4.151341 2.778082 2.083250 5.079810 12.381250 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143919 2.696114 1.568245 0.000000 16 C 5.115322 5.056901 3.898079 2.589621 1.478262 17 C 5.832460 5.738400 4.983892 3.819809 2.449376 18 C 6.394714 5.870142 5.300776 4.368356 2.816526 19 C 5.872709 4.960473 4.503156 3.885030 2.437971 20 C 4.941526 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871146 2.617057 2.687347 23 C 8.502966 8.397654 6.064549 4.789325 4.902380 24 C 8.808651 8.382628 6.024785 4.833240 4.740557 25 C 10.211014 9.655030 7.301666 6.185094 5.972335 26 C 11.292109 10.882313 8.499741 7.339220 7.180905 27 C 12.584742 12.072600 9.697715 8.585134 8.354438 28 C 12.902695 12.175458 9.859683 8.844167 8.507123 29 C 11.977336 11.100038 8.855494 7.920882 7.522281 30 C 10.613428 9.796986 7.528777 6.552890 6.197211 31 C 14.299126 13.510756 11.216166 10.236599 9.862469 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195353 5.483973 4.174866 2.766701 2.218417 35 H 7.450253 6.917078 6.345493 5.378435 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315181 7.001914 5.728459 5.882162 38 H 11.217547 11.003624 8.618956 7.404099 7.349533 39 H 13.432453 13.013857 10.621762 9.482100 9.286601 40 H 12.407601 11.373439 9.224125 8.393350 7.923934 41 H 9.942220 8.981111 6.797829 5.919267 5.502403 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345198 1.333580 0.000000 21 C 2.638949 3.743266 4.084228 3.662962 2.647670 22 C 3.118369 4.179770 4.712350 4.634714 3.879837 23 C 4.785091 5.671169 6.420938 6.698377 6.157611 24 C 4.861533 5.630289 6.081313 6.237275 5.773988 25 C 6.106555 6.701503 6.967059 7.141627 6.827665 26 C 7.154004 7.720897 8.096401 8.395822 8.117438 27 C 8.358924 8.824530 9.067537 9.361482 9.173702 28 C 8.657152 9.037934 9.059083 9.245241 9.129711 29 C 7.821838 8.191365 8.071117 8.128324 8.010718 30 C 6.520563 6.991195 6.967442 7.001114 6.781819 31 C 10.016555 10.325617 10.263443 10.451404 10.405219 32 H 5.662578 6.310556 6.998017 6.627918 5.797521 33 H 5.513413 6.102367 5.985131 4.898262 3.913942 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477771 4.397460 4.404464 3.726553 2.718503 37 H 5.621054 6.457001 7.293886 7.672468 7.171130 38 H 7.188995 7.816400 8.373366 8.753900 8.425452 39 H 9.205880 9.663613 9.977321 10.338664 10.160363 40 H 8.326016 8.617496 8.320625 8.282663 8.231453 41 H 5.995314 6.455434 6.288803 6.172795 5.936905 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680393 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478682 10.911472 33 H 5.010432 6.458292 8.786858 8.609061 9.785832 34 H 2.952021 3.072486 4.321409 4.695955 6.030458 35 H 4.931568 5.375926 6.850076 6.427562 7.134182 36 H 1.084756 2.125644 4.475359 3.908034 4.940030 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759909 4.148451 6.475072 6.207055 7.351574 43 H 3.058294 4.074054 6.035940 6.088359 7.362444 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247451 13.643394 12.776002 11.401619 33 H 11.073975 12.194323 12.174850 11.023103 9.775350 34 H 6.935546 8.212469 8.681193 7.985573 6.665553 35 H 8.198824 9.057211 8.981725 8.025999 7.048309 36 H 6.270955 7.330053 7.305127 6.205939 4.916750 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867048 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632114 9.740529 9.747887 8.641053 7.374957 43 H 8.488649 9.694644 9.918475 8.981554 7.667534 31 32 33 34 35 31 C 0.000000 32 H 15.054023 0.000000 33 H 13.461633 4.166458 0.000000 34 H 10.071420 5.609856 6.085948 0.000000 35 H 10.100416 8.019552 6.977648 4.187812 0.000000 36 H 8.619205 6.900443 4.881779 3.961063 5.186518 37 H 6.628317 9.737199 9.759494 5.031793 7.667880 38 H 4.579088 11.772759 11.295616 6.810921 8.526380 39 H 2.673642 14.052286 13.176608 8.979820 9.941875 40 H 2.673776 13.254799 11.196090 8.608979 8.220074 41 H 4.593491 10.782642 8.885082 6.286936 6.419601 42 H 11.050457 5.198708 2.576512 4.789809 6.249697 43 H 11.273995 4.796801 3.545865 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333620 4.693493 2.450771 0.000000 40 H 6.514534 6.336643 4.950947 4.298020 0.000000 41 H 4.098041 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882452 10.717464 8.887558 43 H 3.194803 6.906396 8.552368 10.579237 9.395757 41 42 43 41 H 0.000000 42 H 6.536449 0.000000 43 H 7.011114 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202538 0.0637676 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4413684991 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000021 -0.000007 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1998 1914. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 0.000000131 -0.000000567 2 9 0.000000550 0.000001908 -0.000000502 3 9 0.000001395 -0.000000087 0.000000623 4 8 -0.000000427 -0.000000019 -0.000000164 5 1 -0.000000404 0.000000091 -0.000000265 6 7 0.000000877 -0.000000213 0.000000605 7 7 -0.000000013 -0.000000143 0.000000080 8 7 0.000000516 -0.000000445 0.000000486 9 7 -0.000000207 -0.000000251 0.000000030 10 7 -0.000000659 -0.000000511 0.000000112 11 6 0.000000437 0.000000154 -0.000000009 12 6 0.000000844 -0.000000279 0.000000462 13 6 0.000000231 -0.000000635 0.000000382 14 6 0.000000173 -0.000000029 0.000000149 15 6 0.000000260 0.000000080 0.000000140 16 6 0.000000408 0.000000860 -0.000000201 17 6 0.000000913 0.000001335 -0.000000134 18 6 0.000001239 0.000001321 0.000000079 19 6 0.000001407 0.000000834 0.000000401 20 6 0.000001206 0.000000260 0.000000545 21 6 0.000000087 -0.000000213 0.000000099 22 6 -0.000000433 -0.000000184 -0.000000151 23 6 -0.000001251 0.000000032 -0.000000582 24 6 -0.000000693 -0.000000088 -0.000000301 25 6 -0.000000742 -0.000000244 -0.000000251 26 6 -0.000001211 -0.000000127 -0.000000493 27 6 -0.000001184 -0.000000306 -0.000000512 28 6 -0.000000646 -0.000000362 -0.000000146 29 6 -0.000000208 -0.000000542 0.000000061 30 6 -0.000000232 -0.000000391 0.000000062 31 6 -0.000000697 -0.000000623 -0.000000277 32 1 0.000000215 0.000000316 -0.000000006 33 1 0.000001260 -0.000000653 0.000000858 34 1 -0.000000079 0.000001044 -0.000000441 35 1 0.000001522 0.000001546 0.000000084 36 1 0.000000369 -0.000000550 0.000000390 37 1 -0.000001545 0.000000154 -0.000000804 38 1 -0.000001546 0.000000034 -0.000000756 39 1 -0.000001525 -0.000000144 -0.000000661 40 1 0.000000160 -0.000000677 0.000000356 41 1 0.000000112 -0.000000525 0.000000263 42 1 0.000000610 -0.000000847 0.000000635 43 1 -0.000000140 -0.000001013 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000042 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 4.14D-11 DEPred=-1.32D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.63496518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 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2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02623 A46 2.14630 -0.00000 0.00000 0.00000 0.00000 2.14630 A47 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 0.00000 0.00000 0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.839746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734432 5.275625 7.319852 2 9 0 -1.123715 7.877752 3.771936 3 9 0 3.834747 9.718646 3.963108 4 8 0 3.139286 5.677175 4.877662 5 1 0 3.376058 5.429666 3.957825 6 7 0 5.317185 7.407693 0.969224 7 7 0 4.494011 6.002646 2.518434 8 7 0 4.996592 7.113335 3.109810 9 7 0 2.017299 7.547419 8.471933 10 7 0 -0.449348 9.374765 15.437114 11 6 0 4.706602 6.229370 1.236537 12 6 0 5.477593 7.936976 2.169243 13 6 0 4.934303 7.259660 4.554743 14 6 0 3.530822 6.986910 5.059493 15 6 0 2.381034 8.044352 4.920949 16 6 0 1.044947 7.519984 4.567161 17 6 0 0.091343 8.347364 4.105509 18 6 0 0.283908 9.777829 4.192977 19 6 0 1.559336 10.217582 4.182310 20 6 0 2.589782 9.395657 4.384931 21 6 0 3.040278 7.614714 6.291615 22 6 0 2.291237 6.927548 7.363597 23 6 0 1.091186 5.481713 8.896185 24 6 0 1.333748 6.743511 9.357612 25 6 0 0.942743 7.293565 10.668698 26 6 0 0.245984 6.522732 11.606135 27 6 0 -0.114176 7.052550 12.832149 28 6 0 0.220536 8.374469 13.142557 29 6 0 0.916284 9.154811 12.215238 30 6 0 1.271313 8.614219 10.991338 31 6 0 -0.150202 8.927966 14.412047 32 1 0 4.411160 5.520661 0.476193 33 1 0 5.924897 8.892579 2.399251 34 1 0 0.837912 6.466508 4.696103 35 1 0 -0.579250 10.398137 4.428301 36 1 0 3.647477 8.419857 6.691301 37 1 0 0.581974 4.666749 9.388051 38 1 0 -0.021318 5.496629 11.382630 39 1 0 -0.653733 6.447300 13.551168 40 1 0 1.175526 10.179269 12.456090 41 1 0 1.810185 9.212301 10.267629 42 1 0 5.279387 8.256024 4.810999 43 1 0 5.595636 6.521782 5.015365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246692 0.000000 3 F 5.951428 5.292616 0.000000 4 O 2.845901 4.923246 4.201615 0.000000 5 H 3.744582 5.125976 4.313441 0.981540 0.000000 6 N 7.596862 7.039982 4.062200 4.797273 4.075819 7 N 5.585469 6.053605 4.041086 2.739921 1.910490 8 N 5.634122 6.203298 2.977524 2.938953 2.485961 9 N 2.562880 5.662602 5.324176 4.204219 5.168005 10 N 9.352100 11.780162 12.252532 11.749574 12.726807 11 C 6.837409 6.567953 4.513244 4.002398 3.132935 12 C 6.900928 6.793335 3.015169 4.232010 3.728548 13 C 4.671338 6.139577 2.757838 2.414668 2.476553 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720038 3.692053 2.415368 2.486031 2.958760 16 C 3.617990 2.337407 3.603052 2.806887 3.189796 17 C 4.739971 1.344683 3.989207 4.125056 4.395921 18 C 5.670204 2.401868 3.558764 5.043544 5.340712 19 C 5.856430 3.583570 2.339762 4.857474 5.125916 20 C 5.130307 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237230 2.400651 3.214616 22 C 1.743788 5.046267 4.662186 2.909037 3.875535 23 C 1.714952 6.074925 7.057902 4.514582 5.441576 24 C 2.543167 6.206884 6.648842 4.946412 5.920719 25 C 3.989188 7.223354 7.694780 6.401064 7.377734 26 C 4.705632 8.067641 9.028231 7.372823 8.335994 27 C 6.079492 9.153556 10.067867 8.703479 9.673113 28 C 6.767466 9.479572 9.956487 9.170768 10.148324 29 C 6.299385 8.779626 8.771145 8.418772 9.386802 30 C 4.984025 7.641879 7.562207 7.035097 8.002602 31 C 8.196991 10.736044 11.210946 10.596833 11.574254 32 H 7.352590 6.859492 5.487614 4.584221 3.633383 33 H 7.406394 7.252384 2.738022 4.923512 4.573565 34 H 3.017617 2.587214 4.482713 2.439741 2.839416 35 H 6.320943 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027368 3.327139 4.060394 37 H 2.444654 6.690341 8.095196 5.282463 6.154372 38 H 4.431440 8.050323 9.367176 7.234406 8.165438 39 H 6.775356 9.894466 11.080571 9.497884 10.455000 40 H 7.123134 9.273512 8.911474 9.030935 9.981061 41 H 4.918592 7.251401 6.640951 6.581442 7.521563 42 H 5.267241 6.497881 2.223773 3.351856 3.512671 43 H 4.666098 6.966667 3.798409 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630580 6.149552 0.000000 10 N 15.698475 14.237285 13.665093 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602474 13 C 3.608941 2.433207 1.453658 4.892454 12.324097 14 C 4.483130 2.890241 2.442484 3.774874 11.368316 15 C 4.964116 3.795434 3.314840 3.603989 10.971362 16 C 5.586572 4.289014 4.231399 4.024111 11.127849 17 C 6.166741 5.234501 5.155164 4.838892 11.390925 18 C 6.429930 5.897548 5.521066 5.127264 11.275227 19 C 5.686900 5.398749 4.754087 5.073496 11.463671 20 C 4.801852 4.315371 3.553543 4.521870 11.462438 21 C 5.792668 4.353044 3.768611 2.409316 9.945624 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169137 2.303219 7.766135 24 C 9.309885 7.570370 7.251774 1.377656 6.860268 25 C 10.640891 8.983584 8.579217 2.458635 5.385824 26 C 11.817111 10.045026 9.752160 3.743095 4.826384 27 C 13.052004 11.345061 10.983967 4.878479 3.505833 28 C 13.232556 11.694449 11.182897 5.072188 2.591202 29 C 12.202180 10.805753 10.184565 4.219985 3.506254 30 C 10.875089 9.433780 8.845838 2.835835 4.827424 31 C 14.591540 13.099017 12.550814 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128933 7.345492 14.520654 34 H 5.902487 4.280710 4.497704 4.100758 11.201978 35 H 7.461630 6.978962 6.604420 5.587452 11.057040 36 H 6.046037 4.896157 4.044031 2.566960 9.704900 37 H 10.040500 8.017499 8.055491 3.346295 7.734353 38 H 11.857100 9.960835 9.809828 4.102908 5.626899 39 H 13.959926 12.182701 11.890825 5.843226 3.488354 40 H 12.521305 11.278898 10.552415 4.848579 3.489118 41 H 10.100297 8.806522 8.111302 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954370 12.123709 43 H 4.151341 2.778083 2.083249 5.079793 12.381203 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143922 2.696114 1.568245 0.000000 16 C 5.115316 5.056900 3.898079 2.589621 1.478262 17 C 5.832454 5.738399 4.983891 3.819809 2.449376 18 C 6.394710 5.870145 5.300776 4.368356 2.816526 19 C 5.872708 4.960478 4.503156 3.885029 2.437971 20 C 4.941527 3.921285 3.176177 2.672575 1.468644 21 C 5.499966 4.799823 2.594247 1.467274 1.580480 22 C 6.622863 6.176821 3.871145 2.617058 2.687349 23 C 8.502966 8.397656 6.064550 4.789326 4.902380 24 C 8.808652 8.382627 6.024778 4.833239 4.740567 25 C 10.211014 9.655028 7.301654 6.185092 5.972351 26 C 11.292110 10.882313 8.499737 7.339219 7.180911 27 C 12.584743 12.072599 9.697706 8.585132 8.354450 28 C 12.902696 12.175453 9.859663 8.844164 8.507148 29 C 11.977337 11.100030 8.855465 7.920877 7.522318 30 C 10.613429 9.796980 7.528751 6.552885 6.197246 31 C 14.299127 13.510750 11.216144 10.236596 9.862498 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054634 4.431412 34 H 5.195344 5.483971 4.174865 2.766702 2.218418 35 H 7.450249 6.917081 6.345494 5.378436 3.813959 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268307 9.315183 7.001915 5.728461 5.882161 38 H 11.217547 11.003627 8.618962 7.404100 7.349525 39 H 13.432454 13.013857 10.621758 9.482100 9.286606 40 H 12.407602 11.373428 9.224089 8.393344 7.923981 41 H 9.942220 8.981101 6.797793 5.919260 5.502450 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892998 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647668 22 C 3.118377 4.179778 4.712356 4.634715 3.879838 23 C 4.785095 5.671174 6.420940 6.698375 6.157610 24 C 4.861557 5.630320 6.081340 6.237291 5.773998 25 C 6.106592 6.701554 6.967108 7.141659 6.827683 26 C 7.154021 7.720919 8.096419 8.395831 8.117442 27 C 8.358953 8.824570 9.067575 9.361505 9.173714 28 C 8.657206 9.038012 9.059162 9.245295 9.129741 29 C 7.821911 8.191471 8.071228 8.128402 8.010762 30 C 6.520633 6.991294 6.967544 7.001185 6.781860 31 C 10.016615 10.325704 10.263533 10.451466 10.405253 32 H 5.662570 6.310546 6.998011 6.627916 5.797520 33 H 5.513417 6.102371 5.985138 4.898271 3.913950 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477773 4.397461 4.404464 3.726551 2.718500 37 H 5.621056 6.457004 7.293886 7.672465 7.171128 38 H 7.188985 7.816385 8.373348 8.753883 8.425441 39 H 9.205897 9.663636 9.977341 10.338674 10.160368 40 H 8.326107 8.617629 8.320768 8.282766 8.231511 41 H 5.995404 6.455560 6.288938 6.172894 5.936963 42 H 4.304846 5.236588 5.258579 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911473 33 H 5.010435 6.458295 8.786861 8.609061 9.785830 34 H 2.952025 3.072497 4.321418 4.695982 6.030498 35 H 4.931569 5.375932 6.850078 6.427593 7.134240 36 H 1.084756 2.125643 4.475358 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207048 7.351561 43 H 3.058294 4.074051 6.035941 6.088346 7.362421 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643398 12.776008 11.401623 33 H 11.073976 12.194322 12.174843 11.023093 9.775341 34 H 6.935566 8.212500 8.681247 7.985644 6.665620 35 H 8.198846 9.057257 8.981823 8.026137 7.048433 36 H 6.270952 7.330047 7.305114 6.205921 4.916732 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632110 9.740520 9.747865 8.641021 7.374928 43 H 8.488641 9.694626 9.918437 8.981500 7.667485 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071480 5.609846 6.085949 0.000000 35 H 10.100528 8.019546 6.977656 4.187812 0.000000 36 H 8.619191 6.900443 4.881782 3.961066 5.186519 37 H 6.628317 9.737198 9.759497 5.031800 7.667879 38 H 4.579088 11.772757 11.295621 6.810917 8.526357 39 H 2.673641 14.052286 13.176608 8.979841 9.941899 40 H 2.673776 13.254806 11.196076 8.609064 8.220252 41 H 4.593491 10.782648 8.885069 6.287018 6.419763 42 H 11.050433 5.198708 2.576512 4.789809 6.249699 43 H 11.273952 4.796802 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634297 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514512 6.336643 4.950947 4.298020 0.000000 41 H 4.098016 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882459 10.717460 8.887518 43 H 3.194804 6.906398 8.552379 10.579229 9.395689 41 42 43 41 H 0.000000 42 H 6.536409 0.000000 43 H 7.011049 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403121544 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000005 -0.000013 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2758 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2871 894. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001048 0.000000118 -0.000000492 2 9 0.000000636 0.000001896 -0.000000474 3 9 0.000001225 -0.000000090 0.000000776 4 8 -0.000000462 0.000000017 -0.000000206 5 1 -0.000000355 0.000000143 -0.000000172 6 7 0.000000882 -0.000000046 0.000000404 7 7 0.000000129 -0.000000153 0.000000048 8 7 0.000000329 -0.000000352 0.000000237 9 7 -0.000000327 -0.000000228 -0.000000154 10 7 -0.000000631 -0.000000709 -0.000000285 11 6 0.000000362 0.000000119 0.000000306 12 6 0.000000944 -0.000000519 0.000000598 13 6 0.000000228 -0.000000720 0.000000437 14 6 0.000000006 -0.000000269 0.000000064 15 6 0.000000619 0.000000447 0.000000073 16 6 0.000000321 0.000000956 -0.000000178 17 6 0.000000688 0.000001401 -0.000000211 18 6 0.000001352 0.000001187 0.000000187 19 6 0.000001660 0.000000682 0.000000428 20 6 0.000001034 0.000000347 0.000000221 21 6 0.000000093 -0.000000273 0.000000233 22 6 -0.000000174 -0.000000120 -0.000000066 23 6 -0.000001105 0.000000034 -0.000000579 24 6 -0.000000727 -0.000000187 -0.000000250 25 6 -0.000000708 -0.000000220 -0.000000249 26 6 -0.000001172 -0.000000148 -0.000000521 27 6 -0.000001137 -0.000000158 -0.000000437 28 6 -0.000000720 -0.000000489 -0.000000162 29 6 -0.000000244 -0.000000517 0.000000137 30 6 -0.000000263 -0.000000445 0.000000052 31 6 -0.000000675 -0.000000382 0.000000059 32 1 0.000000215 0.000000366 -0.000000043 33 1 0.000001230 -0.000000617 0.000000852 34 1 -0.000000109 0.000000873 -0.000000415 35 1 0.000001496 0.000001617 0.000000092 36 1 0.000000346 -0.000000551 0.000000386 37 1 -0.000001589 0.000000146 -0.000000820 38 1 -0.000001558 -0.000000018 -0.000000752 39 1 -0.000001513 -0.000000167 -0.000000680 40 1 0.000000123 -0.000000661 0.000000320 41 1 0.000000096 -0.000000480 0.000000244 42 1 0.000000598 -0.000000828 0.000000620 43 1 -0.000000095 -0.000001002 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000038 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 3.55D-11 DEPred=-1.84D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.86795196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806423D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98668 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 -0.00000 0.00000 -0.00000 -0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 0.00000 0.00000 0.00000 0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 -0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 -0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 -0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 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2.18932 -0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 0.00000 0.00000 -0.00000 -0.00000 2.14630 A47 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A48 1.94089 0.00000 0.00000 0.00000 0.00000 1.94089 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19487 -0.00000 0.00000 -0.00000 -0.00000 2.19487 A51 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A52 1.93380 -0.00000 0.00000 0.00000 0.00000 1.93380 A53 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 -0.00000 -0.00000 1.99346 A56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A57 2.21199 -0.00000 0.00000 0.00000 0.00000 2.21199 A58 2.12016 -0.00000 0.00000 -0.00000 -0.00000 2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 0.00000 0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A65 2.09874 -0.00000 0.00000 -0.00000 -0.00000 2.09873 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 0.00000 -0.00000 -0.00000 3.14183 D1 0.00916 -0.00000 0.00000 -0.00000 -0.00000 0.00916 D2 3.12508 -0.00000 0.00000 -0.00000 -0.00000 3.12508 D3 -0.00778 0.00000 0.00000 0.00000 0.00000 -0.00778 D4 3.14014 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 -0.00000 0.00000 -0.00000 -0.00000 -0.07545 D43 0.10062 0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 0.00000 0.00000 0.00000 0.00000 2.67406 D45 -2.36192 0.00000 0.00000 -0.00000 -0.00000 -2.36192 D46 0.21152 0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 -0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 -0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25663 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 0.00000 0.00000 0.00000 0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32272 D52 -0.80443 0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02925 -0.00000 0.00000 -0.00001 -0.00001 0.02924 D54 3.04149 0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 -0.00000 0.00000 -0.00001 -0.00001 -2.52228 D56 0.48998 0.00000 0.00000 -0.00000 -0.00000 0.48997 D57 1.18967 -0.00000 0.00000 -0.00001 -0.00001 1.18966 D58 -2.08127 0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 -0.00000 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-1.91998 0.00000 0.00000 0.00001 0.00001 -1.91998 D79 -2.68708 0.00000 0.00000 0.00000 0.00000 -2.68708 D80 0.42735 0.00000 0.00000 0.00000 0.00000 0.42735 D81 0.00529 -0.00000 0.00000 0.00000 0.00000 0.00529 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.13986 0.00000 0.00000 0.00001 0.00001 3.13987 D84 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D85 3.14026 0.00000 0.00000 0.00008 0.00008 3.14034 D86 -0.00134 0.00000 0.00000 0.00008 0.00008 -0.00126 D87 -0.00209 0.00000 0.00000 0.00008 0.00008 -0.00201 D88 3.13949 0.00000 0.00000 0.00008 0.00008 3.13957 D89 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D90 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D91 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D92 -3.14143 -0.00000 0.00000 0.00001 0.00001 -3.14142 D93 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D96 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 0.00000 0.00000 -0.00001 -0.00001 3.14128 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.388844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734420 5.275622 7.319848 2 9 0 -1.123706 7.877800 3.771942 3 9 0 3.834779 9.718642 3.963132 4 8 0 3.139270 5.677171 4.877655 5 1 0 3.376041 5.429664 3.957817 6 7 0 5.317172 7.407691 0.969221 7 7 0 4.494000 6.002636 2.518426 8 7 0 4.996588 7.113320 3.109807 9 7 0 2.017304 7.547411 8.471935 10 7 0 -0.449374 9.374771 15.437101 11 6 0 4.706585 6.229369 1.236529 12 6 0 5.477587 7.936965 2.169243 13 6 0 4.934305 7.259636 4.554740 14 6 0 3.530822 6.986900 5.059493 15 6 0 2.381045 8.044356 4.920955 16 6 0 1.044952 7.520004 4.567166 17 6 0 0.091358 8.347397 4.105517 18 6 0 0.283939 9.777859 4.192990 19 6 0 1.559372 10.217600 4.182326 20 6 0 2.589808 9.395661 4.384945 21 6 0 3.040287 7.614703 6.291618 22 6 0 2.291239 6.927541 7.363598 23 6 0 1.091176 5.481711 8.896181 24 6 0 1.333749 6.743506 9.357612 25 6 0 0.942743 7.293560 10.668697 26 6 0 0.246057 6.522701 11.606168 27 6 0 -0.114109 7.052523 12.832179 28 6 0 0.220524 8.374470 13.142551 29 6 0 0.916201 9.154837 12.215199 30 6 0 1.271237 8.614242 10.991303 31 6 0 -0.150221 8.927971 14.412037 32 1 0 4.411137 5.520666 0.476183 33 1 0 5.924895 8.892565 2.399254 34 1 0 0.837904 6.466530 4.696105 35 1 0 -0.579213 10.398176 4.428314 36 1 0 3.647495 8.419839 6.691306 37 1 0 0.581951 4.666752 9.388041 38 1 0 -0.021178 5.496574 11.382694 39 1 0 -0.653608 6.447253 13.551223 40 1 0 1.175383 10.179317 12.456024 41 1 0 1.810054 9.212344 10.267569 42 1 0 5.279401 8.255994 4.811002 43 1 0 5.595630 6.521747 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246699 0.000000 3 F 5.951426 5.292620 0.000000 4 O 2.845901 4.923244 4.201616 0.000000 5 H 3.744582 5.125977 4.313444 0.981540 0.000000 6 N 7.596860 7.039968 4.062202 4.797271 4.075817 7 N 5.585471 6.053607 4.041094 2.739924 1.910491 8 N 5.634121 6.203293 2.977527 2.938953 2.485959 9 N 2.562880 5.662599 5.324168 4.204219 5.168005 10 N 9.352100 11.780135 12.252517 11.749575 12.726807 11 C 6.837409 6.567948 4.513251 4.002399 3.132935 12 C 6.900926 6.793321 3.015166 4.232008 3.728545 13 C 4.671337 6.139576 2.757837 2.414668 2.476550 14 C 3.356298 4.910817 2.959191 1.379046 1.913800 15 C 3.720040 3.692052 2.415367 2.486031 2.958761 16 C 3.617993 2.337407 3.603054 2.806886 3.189797 17 C 4.739977 1.344683 3.989209 4.125055 4.395921 18 C 5.670209 2.401868 3.558765 5.043543 5.340711 19 C 5.856435 3.583571 2.339762 4.857474 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874097 3.237225 2.400650 3.214615 22 C 1.743788 5.046269 4.662181 2.909037 3.875535 23 C 1.714952 6.074929 7.057897 4.514581 5.441576 24 C 2.543167 6.206884 6.648834 4.946412 5.920719 25 C 3.989188 7.223349 7.694771 6.401064 7.377734 26 C 4.705632 8.067691 9.028231 7.372821 8.335994 27 C 6.079492 9.153592 10.067865 8.703477 9.673113 28 C 6.767467 9.479554 9.956474 9.170769 10.148325 29 C 6.299385 8.779558 8.771123 8.418774 9.386804 30 C 4.984025 7.641810 7.562185 7.035100 8.002603 31 C 8.196991 10.736020 11.210932 10.596834 11.574255 32 H 7.352592 6.859490 5.487623 4.584223 3.633385 33 H 7.406389 7.252365 2.738011 4.923509 4.573561 34 H 3.017620 2.587213 4.482716 2.439740 2.839418 35 H 6.320951 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027358 3.327139 4.060393 37 H 2.444654 6.690341 8.095192 5.282463 6.154373 38 H 4.431440 8.050425 9.367185 7.234402 8.165437 39 H 6.775355 9.894534 11.080573 9.497881 10.454999 40 H 7.123134 9.273406 8.911443 9.030938 9.981062 41 H 4.918593 7.251284 6.640917 6.581447 7.521565 42 H 5.267240 6.497881 2.223771 3.351855 3.512669 43 H 4.666096 6.966666 3.798408 2.601149 2.690281 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197522 6.630582 6.149552 0.000000 10 N 15.698472 14.237289 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200641 14.602473 13 C 3.608941 2.433206 1.453658 4.892456 12.324105 14 C 4.483128 2.890244 2.442484 3.774874 11.368317 15 C 4.964110 3.795437 3.314838 3.603987 10.971354 16 C 5.586563 4.289018 4.231397 4.024107 11.127833 17 C 6.166728 5.234503 5.155160 4.838890 11.390904 18 C 6.429916 5.897549 5.521061 5.127262 11.275206 19 C 5.686888 5.398752 4.754083 5.073495 11.463655 20 C 4.801844 4.315375 3.553541 4.521867 11.462427 21 C 5.792665 4.353047 3.768610 2.409316 9.945624 22 C 7.090477 5.402156 5.044618 1.299112 8.870251 23 C 9.187227 7.247505 7.169137 2.303219 7.766135 24 C 9.309882 7.570372 7.251774 1.377656 6.860268 25 C 10.640888 8.983587 8.579218 2.458635 5.385824 26 C 11.817108 10.045026 9.752155 3.743095 4.826383 27 C 13.052001 11.345062 10.983963 4.878480 3.505832 28 C 13.232552 11.694453 11.182899 5.072188 2.591202 29 C 12.202176 10.805759 10.184573 4.219985 3.506254 30 C 10.875086 9.433787 8.845846 2.835835 4.827424 31 C 14.591536 13.099021 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128933 7.345486 14.520650 34 H 5.902481 4.280715 4.497703 4.100753 11.201962 35 H 7.461613 6.978963 6.604415 5.587453 11.057016 36 H 6.046034 4.896159 4.044031 2.566961 9.704904 37 H 10.040498 8.017501 8.055492 3.346295 7.734352 38 H 11.857097 9.960832 9.809817 4.102909 5.626898 39 H 13.959923 12.182700 11.890818 5.843226 3.488354 40 H 12.521300 11.278906 10.552427 4.848579 3.489119 41 H 10.100293 8.806532 8.111317 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123717 43 H 4.151343 2.778080 2.083250 5.079797 12.381219 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611933 1.516220 0.000000 15 C 4.719885 4.143914 2.696115 1.568246 0.000000 16 C 5.115314 5.056891 3.898078 2.589621 1.478261 17 C 5.832449 5.738386 4.983890 3.819809 2.449376 18 C 6.394704 5.870130 5.300775 4.368355 2.816526 19 C 5.872704 4.960465 4.503156 3.885030 2.437972 20 C 4.941525 3.921275 3.176177 2.672575 1.468644 21 C 5.499966 4.799819 2.594247 1.467274 1.580481 22 C 6.622863 6.176817 3.871145 2.617057 2.687349 23 C 8.502966 8.397653 6.064550 4.789326 4.902381 24 C 8.808652 8.382624 6.024779 4.833239 4.740566 25 C 10.211014 9.655025 7.301657 6.185093 5.972349 26 C 11.292110 10.882306 8.499727 7.339217 7.180925 27 C 12.584743 12.072593 9.697699 8.585131 8.354459 28 C 12.902695 12.175451 9.859669 8.844165 8.507142 29 C 11.977336 11.100031 8.855483 7.920879 7.522296 30 C 10.613428 9.796981 7.528769 6.552888 6.197223 31 C 14.299126 13.510748 11.216150 10.236596 9.862490 32 H 1.080591 3.137239 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054629 4.431400 34 H 5.195345 5.483965 4.174865 2.766702 2.218417 35 H 7.450242 6.917065 6.345494 5.378437 3.813960 36 H 5.972807 4.902189 2.750793 2.174797 2.208852 37 H 9.268308 9.315181 7.001916 5.728460 5.882161 38 H 11.217548 11.003617 8.618941 7.404096 7.349554 39 H 13.432455 13.013849 10.621744 9.482097 9.286624 40 H 12.407600 11.373432 9.224116 8.393348 7.923947 41 H 9.942219 8.981107 6.797825 5.919265 5.502409 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892996 3.180744 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378786 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662963 2.647668 22 C 3.118377 4.179780 4.712358 4.634718 3.879837 23 C 4.785096 5.671178 6.420944 6.698379 6.157610 24 C 4.861556 5.630320 6.081342 6.237293 5.773996 25 C 6.106587 6.701550 6.967105 7.141656 6.827679 26 C 7.154047 7.720959 8.096462 8.395862 8.117458 27 C 8.358971 8.824599 9.067606 9.361528 9.173725 28 C 8.657194 9.037998 9.059148 9.245284 9.129732 29 C 7.821871 8.191415 8.071168 8.128357 8.010733 30 C 6.520590 6.991235 6.967483 7.001139 6.781830 31 C 10.016600 10.325685 10.263514 10.451451 10.405242 32 H 5.662570 6.310544 6.998008 6.627914 5.797521 33 H 5.513403 6.102352 5.985117 4.898250 3.913934 34 H 1.081343 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726551 2.718499 37 H 5.621055 6.457004 7.293887 7.672466 7.171126 38 H 7.189042 7.816467 8.373430 8.753943 8.425474 39 H 9.205932 9.663690 9.977398 10.338716 10.160390 40 H 8.326045 8.617541 8.320671 8.282692 8.231466 41 H 5.995331 6.455458 6.288827 6.172809 5.936909 42 H 4.304846 5.236589 5.258579 4.252265 2.951996 43 H 4.680392 5.870079 6.284315 5.535761 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010428 6.458288 8.786856 8.609055 9.785824 34 H 2.952025 3.072495 4.321417 4.695979 6.030491 35 H 4.931572 5.375937 6.850085 6.427598 7.134240 36 H 1.084756 2.125643 4.475359 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306987 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064184 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673958 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351563 43 H 3.058296 4.074053 6.035941 6.088349 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247456 13.643398 12.776005 11.401620 33 H 11.073966 12.194312 12.174839 11.023093 9.775342 34 H 6.935590 8.212515 8.681234 7.985606 6.665580 35 H 8.198900 9.057299 8.981809 8.026066 7.048362 36 H 6.270947 7.330043 7.305118 6.205931 4.916744 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632099 9.740512 9.747870 8.641040 7.374947 43 H 8.488624 9.694615 9.918449 8.981535 7.667520 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461621 4.166458 0.000000 34 H 10.071465 5.609848 6.085939 0.000000 35 H 10.100508 8.019541 6.977633 4.187813 0.000000 36 H 8.619195 6.900443 4.881776 3.961065 5.186522 37 H 6.628318 9.737200 9.759493 5.031797 7.667883 38 H 4.579088 11.772764 11.295607 6.810969 8.526459 39 H 2.673642 14.052292 13.176596 8.979872 9.941972 40 H 2.673776 13.254800 11.196080 8.609007 8.220135 41 H 4.593491 10.782642 8.885075 6.286953 6.419633 42 H 11.050440 5.198708 2.576512 4.789810 6.249700 43 H 11.273967 4.796799 3.545869 4.768745 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634286 2.242991 0.000000 39 H 8.333609 4.693493 2.450771 0.000000 40 H 6.514527 6.336644 4.950947 4.298020 0.000000 41 H 4.098037 4.790012 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882436 10.717444 8.887547 43 H 3.194807 6.906400 8.552339 10.579204 9.395740 41 42 43 41 H 0.000000 42 H 6.536444 0.000000 43 H 7.011108 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406880931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000052 0.000042 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1732. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1732. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000918 0.000000057 -0.000000485 2 9 0.000000627 0.000001928 -0.000000460 3 9 0.000001323 -0.000000155 0.000000596 4 8 -0.000000379 -0.000000007 -0.000000285 5 1 -0.000000428 -0.000000060 -0.000000253 6 7 0.000000864 -0.000000169 0.000000530 7 7 0.000000051 0.000000020 0.000000055 8 7 0.000000492 -0.000000373 0.000000506 9 7 -0.000000165 -0.000000277 0.000000029 10 7 -0.000000692 -0.000000526 0.000000024 11 6 0.000000361 -0.000000033 0.000000006 12 6 0.000000903 -0.000000359 0.000000609 13 6 0.000000269 -0.000000543 0.000000352 14 6 -0.000000059 -0.000000238 0.000000170 15 6 0.000000587 0.000000380 0.000000159 16 6 0.000000328 0.000000869 -0.000000205 17 6 0.000000739 0.000001275 -0.000000170 18 6 0.000001284 0.000001364 -0.000000010 19 6 0.000001353 0.000000842 0.000000371 20 6 0.000001255 0.000000282 0.000000647 21 6 0.000000161 -0.000000170 0.000000056 22 6 -0.000000493 -0.000000096 -0.000000144 23 6 -0.000001145 0.000000052 -0.000000577 24 6 -0.000000829 -0.000000113 -0.000000320 25 6 -0.000000727 -0.000000235 -0.000000257 26 6 -0.000001151 -0.000000138 -0.000000537 27 6 -0.000001200 -0.000000294 -0.000000470 28 6 -0.000000679 -0.000000402 -0.000000209 29 6 -0.000000200 -0.000000482 0.000000062 30 6 -0.000000247 -0.000000459 0.000000034 31 6 -0.000000662 -0.000000581 -0.000000118 32 1 0.000000196 0.000000322 -0.000000041 33 1 0.000001244 -0.000000641 0.000000878 34 1 -0.000000079 0.000000987 -0.000000445 35 1 0.000001535 0.000001527 0.000000140 36 1 0.000000385 -0.000000567 0.000000425 37 1 -0.000001554 0.000000161 -0.000000812 38 1 -0.000001558 0.000000036 -0.000000754 39 1 -0.000001536 -0.000000137 -0.000000667 40 1 0.000000150 -0.000000681 0.000000356 41 1 0.000000119 -0.000000518 0.000000262 42 1 0.000000609 -0.000000837 0.000000628 43 1 -0.000000133 -0.000001006 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000037 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -6.64D-11 DEPred=-1.39D-11 R= 4.78D+00 Trust test= 4.78D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.56404039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50028 0.49972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98668 -0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000021 0.000004 NO Predicted change in Energy=-8.293466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734441 5.275618 7.319855 2 9 0 -1.123711 7.877784 3.771956 3 9 0 3.834767 9.718643 3.963120 4 8 0 3.139278 5.677171 4.877656 5 1 0 3.376047 5.429665 3.957818 6 7 0 5.317171 7.407692 0.969217 7 7 0 4.494001 6.002640 2.518425 8 7 0 4.996588 7.113326 3.109803 9 7 0 2.017305 7.547413 8.471934 10 7 0 -0.449379 9.374774 15.437098 11 6 0 4.706586 6.229370 1.236528 12 6 0 5.477586 7.936969 2.169238 13 6 0 4.934305 7.259644 4.554737 14 6 0 3.530824 6.986903 5.059492 15 6 0 2.381044 8.044355 4.920956 16 6 0 1.044951 7.519997 4.567172 17 6 0 0.091352 8.347386 4.105525 18 6 0 0.283928 9.777849 4.192996 19 6 0 1.559359 10.217593 4.182327 20 6 0 2.589800 9.395660 4.384943 21 6 0 3.040290 7.614705 6.291618 22 6 0 2.291246 6.927541 7.363599 23 6 0 1.091192 5.481707 8.896186 24 6 0 1.333754 6.743506 9.357612 25 6 0 0.942744 7.293562 10.668696 26 6 0 0.246024 6.522715 11.606151 27 6 0 -0.114145 7.052537 12.832161 28 6 0 0.220521 8.374472 13.142548 29 6 0 0.916232 9.154827 12.215212 30 6 0 1.271269 8.614232 10.991316 31 6 0 -0.150225 8.927973 14.412034 32 1 0 4.411138 5.520665 0.476183 33 1 0 5.924893 8.892570 2.399247 34 1 0 0.837908 6.466523 4.696113 35 1 0 -0.579225 10.398163 4.428325 36 1 0 3.647496 8.419843 6.691304 37 1 0 0.581977 4.666745 9.388050 38 1 0 -0.021240 5.496598 11.382664 39 1 0 -0.653671 6.447276 13.551194 40 1 0 1.175438 10.179298 12.456048 41 1 0 1.810112 9.212324 10.267594 42 1 0 5.279397 8.256004 4.810996 43 1 0 5.595635 6.521760 5.015353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125979 4.313442 0.981540 0.000000 6 N 7.596861 7.039978 4.062200 4.797272 4.075818 7 N 5.585469 6.053609 4.041090 2.739922 1.910491 8 N 5.634120 6.203297 2.977525 2.938952 2.485960 9 N 2.562880 5.662590 5.324172 4.204220 5.168005 10 N 9.352100 11.780120 12.252523 11.749576 12.726808 11 C 6.837409 6.567954 4.513247 4.002398 3.132935 12 C 6.900926 6.793330 3.015166 4.232009 3.728547 13 C 4.671335 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958762 16 C 3.617997 2.337407 3.603053 2.806887 3.189798 17 C 4.739980 1.344683 3.989208 4.125056 4.395923 18 C 5.670213 2.401868 3.558765 5.043544 5.340713 19 C 5.856437 3.583571 2.339762 4.857474 5.125917 20 C 5.130311 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046265 4.662184 2.909037 3.875535 23 C 1.714952 6.074925 7.057901 4.514581 5.441576 24 C 2.543167 6.206874 6.648838 4.946412 5.920719 25 C 3.989188 7.223336 7.694775 6.401065 7.377734 26 C 4.705632 8.067651 9.028231 7.372822 8.335994 27 C 6.079492 9.153555 10.067865 8.703479 9.673113 28 C 6.767467 9.479539 9.956479 9.170769 10.148325 29 C 6.299385 8.779566 8.771132 8.418774 9.386804 30 C 4.984025 7.641822 7.562194 7.035100 8.002603 31 C 8.196991 10.736006 11.210937 10.596834 11.574255 32 H 7.352592 6.859496 5.487618 4.584222 3.633384 33 H 7.406390 7.252375 2.738014 4.923510 4.573563 34 H 3.017623 2.587214 4.482714 2.439741 2.839419 35 H 6.320954 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282462 6.154372 38 H 4.431440 8.050364 9.367181 7.234404 8.165438 39 H 6.775355 9.894482 11.080571 9.497883 10.454999 40 H 7.123134 9.273430 8.911456 9.030938 9.981062 41 H 4.918592 7.251319 6.640932 6.581445 7.521565 42 H 5.267238 6.497881 2.223772 3.351856 3.512670 43 H 4.666092 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149553 0.000000 10 N 15.698474 14.237289 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433206 1.453658 4.892457 12.324107 14 C 4.483129 2.890243 2.442484 3.774874 11.368318 15 C 4.964114 3.795437 3.314839 3.603984 10.971351 16 C 5.586569 4.289019 4.231399 4.024102 11.127826 17 C 6.166736 5.234504 5.155163 4.838882 11.390893 18 C 6.429924 5.897550 5.521064 5.127255 11.275195 19 C 5.686894 5.398752 4.754085 5.073491 11.463649 20 C 4.801849 4.315374 3.553542 4.521865 11.462425 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309883 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579219 2.458635 5.385824 26 C 11.817110 10.045026 9.752159 3.743095 4.826384 27 C 13.052002 11.345062 10.983966 4.878480 3.505833 28 C 13.232554 11.694452 11.182901 5.072188 2.591202 29 C 12.202178 10.805757 10.184572 4.219985 3.506254 30 C 10.875088 9.433785 8.845845 2.835835 4.827424 31 C 14.591538 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345489 14.520655 34 H 5.902486 4.280715 4.497705 4.100747 11.201955 35 H 7.461623 6.978965 6.604418 5.587443 11.057001 36 H 6.046036 4.896158 4.044031 2.566963 9.704905 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857098 9.960834 9.809823 4.102908 5.626898 39 H 13.959924 12.182701 11.890823 5.843226 3.488354 40 H 12.521303 11.278904 10.552424 4.848579 3.489119 41 H 10.100296 8.806529 8.111312 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123719 43 H 4.151342 2.778081 2.083249 5.079799 12.381221 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696114 1.568245 0.000000 16 C 5.115318 5.056897 3.898079 2.589621 1.478262 17 C 5.832454 5.738394 4.983891 3.819809 2.449376 18 C 6.394709 5.870138 5.300775 4.368356 2.816526 19 C 5.872707 4.960471 4.503156 3.885030 2.437971 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655027 7.301658 6.185093 5.972346 26 C 11.292110 10.882311 8.499735 7.339219 7.180914 27 C 12.584743 12.072597 9.697705 8.585132 8.354450 28 C 12.902696 12.175454 9.859670 8.844165 8.507139 29 C 11.977336 11.100033 8.855479 7.920879 7.522300 30 C 10.613429 9.796982 7.528765 6.552887 6.197228 31 C 14.299127 13.510751 11.216152 10.236597 9.862487 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054631 4.431406 34 H 5.195347 5.483969 4.174865 2.766702 2.218418 35 H 7.450248 6.917073 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882162 38 H 11.217547 11.003622 8.618953 7.404098 7.349537 39 H 13.432454 13.013854 10.621754 9.482099 9.286611 40 H 12.407601 11.373433 9.224108 8.393347 7.923956 41 H 9.942220 8.981106 6.797814 5.919264 5.502422 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118375 4.179777 4.712356 4.634717 3.879838 23 C 4.785095 5.671175 6.420942 6.698378 6.157611 24 C 4.861550 5.630312 6.081335 6.237288 5.773995 25 C 6.106580 6.701539 6.967095 7.141650 6.827677 26 C 7.154026 7.720928 8.096431 8.395841 8.117447 27 C 8.358952 8.824570 9.067577 9.361508 9.173715 28 C 8.657187 9.037987 9.059137 9.245277 9.129730 29 C 7.821877 8.191423 8.071178 8.128366 8.010740 30 C 6.520598 6.991246 6.967496 7.001150 6.781838 31 C 10.016593 10.325674 10.263503 10.451445 10.405240 32 H 5.662573 6.310549 6.998012 6.627917 5.797522 33 H 5.513410 6.102361 5.985127 4.898260 3.913941 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621056 6.457004 7.293888 7.672468 7.171128 38 H 7.189008 7.816420 8.373384 8.753910 8.425456 39 H 9.205905 9.663650 9.977357 10.338688 10.160375 40 H 8.326060 8.617562 8.320695 8.282712 8.231479 41 H 5.995353 6.455489 6.288862 6.172837 5.936928 42 H 4.304845 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478683 10.911473 33 H 5.010431 6.458291 8.786858 8.609058 9.785828 34 H 2.952024 3.072493 4.321415 4.695973 6.030484 35 H 4.931570 5.375933 6.850082 6.427588 7.134226 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475072 6.207050 7.351565 43 H 3.058295 4.074052 6.035940 6.088350 7.362429 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247453 13.643397 12.776005 11.401621 33 H 11.073972 12.194318 12.174843 11.023096 9.775344 34 H 6.935569 8.212497 8.681227 7.985610 6.665587 35 H 8.198861 9.057262 8.981793 8.026076 7.048375 36 H 6.270951 7.330047 7.305119 6.205930 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632107 9.740519 9.747873 8.641036 7.374943 43 H 8.488637 9.694627 9.918452 8.981527 7.667510 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071458 5.609851 6.085944 0.000000 35 H 10.100492 8.019547 6.977644 4.187812 0.000000 36 H 8.619196 6.900443 4.881779 3.961065 5.186521 37 H 6.628317 9.737199 9.759494 5.031797 7.667883 38 H 4.579088 11.772760 11.295614 6.810936 8.526402 39 H 2.673641 14.052288 13.176603 8.979846 9.941921 40 H 2.673776 13.254802 11.196081 8.609020 8.220163 41 H 4.593491 10.782644 8.885074 6.286972 6.419674 42 H 11.050442 5.198708 2.576512 4.789809 6.249699 43 H 11.273969 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333615 4.693493 2.450771 0.000000 40 H 6.514524 6.336643 4.950947 4.298020 0.000000 41 H 4.098031 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882449 10.717455 8.887539 43 H 3.194804 6.906398 8.552361 10.579222 9.395725 41 42 43 41 H 0.000000 42 H 6.536432 0.000000 43 H 7.011088 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406967577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000032 -0.000023 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2312 1533. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 0.000000122 -0.000000529 2 9 0.000000502 0.000001883 -0.000000508 3 9 0.000001397 -0.000000066 0.000000651 4 8 -0.000000426 0.000000029 -0.000000185 5 1 -0.000000379 0.000000075 -0.000000244 6 7 0.000000892 -0.000000106 0.000000503 7 7 0.000000051 -0.000000105 0.000000070 8 7 0.000000440 -0.000000387 0.000000369 9 7 -0.000000233 -0.000000239 -0.000000039 10 7 -0.000000667 -0.000000567 -0.000000017 11 6 0.000000366 0.000000065 0.000000131 12 6 0.000000903 -0.000000387 0.000000585 13 6 0.000000241 -0.000000663 0.000000403 14 6 0.000000056 -0.000000135 0.000000092 15 6 0.000000366 0.000000199 0.000000089 16 6 0.000000413 0.000000888 -0.000000164 17 6 0.000000961 0.000001336 -0.000000124 18 6 0.000001267 0.000001289 0.000000127 19 6 0.000001471 0.000000830 0.000000391 20 6 0.000001084 0.000000228 0.000000464 21 6 0.000000090 -0.000000253 0.000000131 22 6 -0.000000356 -0.000000154 -0.000000112 23 6 -0.000001185 0.000000019 -0.000000595 24 6 -0.000000716 -0.000000120 -0.000000286 25 6 -0.000000720 -0.000000233 -0.000000246 26 6 -0.000001199 -0.000000145 -0.000000478 27 6 -0.000001142 -0.000000173 -0.000000454 28 6 -0.000000692 -0.000000395 -0.000000124 29 6 -0.000000275 -0.000000563 0.000000140 30 6 -0.000000246 -0.000000392 0.000000069 31 6 -0.000000639 -0.000000597 -0.000000276 32 1 0.000000211 0.000000335 -0.000000035 33 1 0.000001240 -0.000000647 0.000000851 34 1 -0.000000085 0.000001030 -0.000000436 35 1 0.000001515 0.000001571 0.000000088 36 1 0.000000375 -0.000000546 0.000000400 37 1 -0.000001570 0.000000148 -0.000000808 38 1 -0.000001534 0.000000002 -0.000000751 39 1 -0.000001499 -0.000000160 -0.000000675 40 1 0.000000128 -0.000000673 0.000000323 41 1 0.000000092 -0.000000501 0.000000242 42 1 0.000000605 -0.000000844 0.000000627 43 1 -0.000000123 -0.000001000 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000025 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.09D-11 DEPred=-8.29D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.01622305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43587 0.56413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 0.00000 -0.00000 2.79169 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 -0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 -0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64083 -0.00000 -0.00000 0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.595039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734430 5.275620 7.319851 2 9 0 -1.123709 7.877794 3.771950 3 9 0 3.834773 9.718641 3.963124 4 8 0 3.139273 5.677171 4.877655 5 1 0 3.376042 5.429665 3.957817 6 7 0 5.317173 7.407690 0.969219 7 7 0 4.493999 6.002639 2.518425 8 7 0 4.996588 7.113322 3.109805 9 7 0 2.017304 7.547412 8.471934 10 7 0 -0.449376 9.374773 15.437100 11 6 0 4.706585 6.229369 1.236529 12 6 0 5.477589 7.936965 2.169241 13 6 0 4.934305 7.259640 4.554739 14 6 0 3.530823 6.986901 5.059492 15 6 0 2.381044 8.044356 4.920956 16 6 0 1.044951 7.520002 4.567169 17 6 0 0.091355 8.347393 4.105521 18 6 0 0.283934 9.777855 4.192994 19 6 0 1.559366 10.217597 4.182327 20 6 0 2.589804 9.395661 4.384944 21 6 0 3.040288 7.614704 6.291618 22 6 0 2.291242 6.927541 7.363598 23 6 0 1.091183 5.481709 8.896183 24 6 0 1.333751 6.743506 9.357612 25 6 0 0.942743 7.293561 10.668697 26 6 0 0.246043 6.522707 11.606161 27 6 0 -0.114124 7.052528 12.832171 28 6 0 0.220522 8.374470 13.142550 29 6 0 0.916213 9.154833 12.215204 30 6 0 1.271249 8.614238 10.991308 31 6 0 -0.150223 8.927971 14.412035 32 1 0 4.411136 5.520666 0.476182 33 1 0 5.924898 8.892565 2.399251 34 1 0 0.837906 6.466528 4.696109 35 1 0 -0.579218 10.398171 4.428320 36 1 0 3.647496 8.419840 6.691306 37 1 0 0.581963 4.666748 9.388045 38 1 0 -0.021203 5.496584 11.382681 39 1 0 -0.653634 6.447262 13.551211 40 1 0 1.175405 10.179309 12.456033 41 1 0 1.810077 9.212336 10.267579 42 1 0 5.279399 8.255999 4.810999 43 1 0 5.595632 6.521753 5.015355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923244 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596861 7.039975 4.062200 4.797272 4.075818 7 N 5.585469 6.053607 4.041090 2.739922 1.910491 8 N 5.634120 6.203296 2.977525 2.938952 2.485960 9 N 2.562880 5.662594 5.324171 4.204219 5.168005 10 N 9.352100 11.780127 12.252522 11.749576 12.726808 11 C 6.837409 6.567952 4.513247 4.002398 3.132935 12 C 6.900926 6.793328 3.015166 4.232009 3.728547 13 C 4.671336 6.139576 2.757837 2.414668 2.476551 14 C 3.356298 4.910816 2.959191 1.379046 1.913800 15 C 3.720042 3.692052 2.415368 2.486031 2.958761 16 C 3.617995 2.337407 3.603053 2.806886 3.189797 17 C 4.739979 1.344683 3.989208 4.125055 4.395922 18 C 5.670211 2.401868 3.558765 5.043544 5.340712 19 C 5.856436 3.583571 2.339762 4.857474 5.125916 20 C 5.130310 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237227 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074927 7.057900 4.514582 5.441576 24 C 2.543168 6.206878 6.648838 4.946412 5.920719 25 C 3.989188 7.223342 7.694775 6.401065 7.377734 26 C 4.705632 8.067673 9.028233 7.372822 8.335994 27 C 6.079492 9.153576 10.067867 8.703478 9.673113 28 C 6.767467 9.479546 9.956478 9.170770 10.148325 29 C 6.299385 8.779559 8.771129 8.418774 9.386804 30 C 4.984025 7.641813 7.562191 7.035100 8.002603 31 C 8.196991 10.736013 11.210937 10.596834 11.574255 32 H 7.352592 6.859493 5.487618 4.584222 3.633384 33 H 7.406391 7.252373 2.738014 4.923510 4.573563 34 H 3.017622 2.587213 4.482714 2.439740 2.839418 35 H 6.320953 2.660751 4.490154 6.026352 6.368007 36 H 3.733766 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690341 8.095194 5.282463 6.154373 38 H 4.431440 8.050399 9.367185 7.234403 8.165437 39 H 6.775355 9.894511 11.080575 9.497882 10.454999 40 H 7.123134 9.273414 8.911451 9.030938 9.981063 41 H 4.918592 7.251297 6.640926 6.581446 7.521565 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630582 6.149552 0.000000 10 N 15.698473 14.237289 13.665097 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602475 13 C 3.608941 2.433206 1.453658 4.892456 12.324106 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964113 3.795437 3.314839 3.603985 10.971352 16 C 5.586568 4.289017 4.231398 4.024104 11.127829 17 C 6.166734 5.234503 5.155162 4.838886 11.390898 18 C 6.429922 5.897549 5.521063 5.127259 11.275200 19 C 5.686893 5.398751 4.754085 5.073493 11.463652 20 C 4.801848 4.315374 3.553542 4.521866 11.462426 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309883 7.570372 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752157 3.743095 4.826384 27 C 13.052002 11.345062 10.983965 4.878480 3.505833 28 C 13.232554 11.694452 11.182900 5.072188 2.591202 29 C 12.202178 10.805758 10.184573 4.219985 3.506254 30 C 10.875087 9.433786 8.845846 2.835835 4.827424 31 C 14.591538 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345489 14.520654 34 H 5.902485 4.280714 4.497704 4.100750 11.201958 35 H 7.461621 6.978963 6.604417 5.587448 11.057008 36 H 6.046035 4.896158 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960832 9.809819 4.102908 5.626899 39 H 13.959924 12.182700 11.890820 5.843226 3.488354 40 H 12.521303 11.278905 10.552426 4.848579 3.489119 41 H 10.100295 8.806530 8.111315 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123718 43 H 4.151342 2.778081 2.083249 5.079798 12.381220 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696115 1.568246 0.000000 16 C 5.115316 5.056896 3.898078 2.589621 1.478262 17 C 5.832452 5.738393 4.983891 3.819809 2.449376 18 C 6.394707 5.870136 5.300775 4.368356 2.816526 19 C 5.872706 4.960470 4.503156 3.885030 2.437972 20 C 4.941527 3.921279 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655027 7.301657 6.185093 5.972347 26 C 11.292110 10.882309 8.499730 7.339218 7.180920 27 C 12.584743 12.072596 9.697702 8.585132 8.354455 28 C 12.902696 12.175453 9.859670 8.844165 8.507140 29 C 11.977336 11.100033 8.855481 7.920879 7.522297 30 C 10.613428 9.796982 7.528767 6.552888 6.197224 31 C 14.299127 13.510750 11.216151 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195346 5.483968 4.174865 2.766702 2.218417 35 H 7.450246 6.917072 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217548 11.003620 8.618946 7.404097 7.349547 39 H 13.432455 13.013852 10.621748 9.482098 9.286619 40 H 12.407600 11.373434 9.224113 8.393348 7.923950 41 H 9.942219 8.981107 6.797820 5.919265 5.502414 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118376 4.179778 4.712357 4.634717 3.879837 23 C 4.785096 5.671176 6.420943 6.698379 6.157610 24 C 4.861553 5.630316 6.081338 6.237290 5.773996 25 C 6.106584 6.701544 6.967100 7.141653 6.827678 26 C 7.154038 7.720946 8.096448 8.395853 8.117454 27 C 8.358963 8.824586 9.067593 9.361519 9.173721 28 C 8.657191 9.037992 9.059142 9.245281 9.129731 29 C 7.821873 8.191417 8.071171 8.128360 8.010736 30 C 6.520593 6.991239 6.967487 7.001143 6.781833 31 C 10.016597 10.325680 10.263509 10.451448 10.405241 32 H 5.662572 6.310547 6.998010 6.627916 5.797522 33 H 5.513409 6.102360 5.985126 4.898259 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621055 6.457004 7.293888 7.672467 7.171127 38 H 7.189028 7.816447 8.373411 8.753929 8.425467 39 H 9.205921 9.663672 9.977380 10.338704 10.160384 40 H 8.326050 8.617548 8.320680 8.282700 8.231471 41 H 5.995339 6.455470 6.288840 6.172820 5.936917 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211310 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762270 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786858 8.609058 9.785827 34 H 2.952024 3.072494 4.321417 4.695976 6.030488 35 H 4.931571 5.375934 6.850083 6.427592 7.134232 36 H 1.084756 2.125643 4.475358 3.908030 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351564 43 H 3.058295 4.074053 6.035940 6.088349 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643398 12.776005 11.401621 33 H 11.073970 12.194316 12.174842 11.023096 9.775344 34 H 6.935581 8.212507 8.681231 7.985607 6.665582 35 H 8.198883 9.057282 8.981801 8.026068 7.048365 36 H 6.270948 7.330045 7.305118 6.205931 4.916743 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632102 9.740515 9.747872 8.641039 7.374945 43 H 8.488629 9.694620 9.918450 8.981531 7.667516 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071461 5.609849 6.085943 0.000000 35 H 10.100499 8.019544 6.977643 4.187812 0.000000 36 H 8.619196 6.900443 4.881779 3.961065 5.186521 37 H 6.628318 9.737199 9.759495 5.031797 7.667883 38 H 4.579088 11.772762 11.295611 6.810955 8.526434 39 H 2.673642 14.052290 13.176601 8.979861 9.941949 40 H 2.673776 13.254801 11.196083 8.609012 8.220145 41 H 4.593491 10.782643 8.885077 6.286960 6.419648 42 H 11.050441 5.198708 2.576512 4.789809 6.249699 43 H 11.273967 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514526 6.336644 4.950947 4.298020 0.000000 41 H 4.098035 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882441 10.717449 8.887544 43 H 3.194805 6.906399 8.552348 10.579211 9.395734 41 42 43 41 H 0.000000 42 H 6.536439 0.000000 43 H 7.011100 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406540031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000018 0.000013 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3309 1211. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 0.000000071 -0.000000507 2 9 0.000000707 0.000001937 -0.000000450 3 9 0.000001347 -0.000000091 0.000000698 4 8 -0.000000438 -0.000000014 -0.000000230 5 1 -0.000000387 0.000000079 -0.000000200 6 7 0.000000882 -0.000000120 0.000000433 7 7 0.000000088 -0.000000064 0.000000076 8 7 0.000000395 -0.000000408 0.000000369 9 7 -0.000000307 -0.000000224 -0.000000022 10 7 -0.000000669 -0.000000590 -0.000000056 11 6 0.000000377 0.000000083 0.000000165 12 6 0.000000899 -0.000000434 0.000000611 13 6 0.000000257 -0.000000646 0.000000367 14 6 0.000000052 -0.000000235 0.000000119 15 6 0.000000607 0.000000332 0.000000193 16 6 0.000000302 0.000000893 -0.000000209 17 6 0.000000618 0.000001414 -0.000000242 18 6 0.000001339 0.000001276 0.000000156 19 6 0.000001442 0.000000714 0.000000436 20 6 0.000001092 0.000000344 0.000000316 21 6 0.000000122 -0.000000225 0.000000139 22 6 -0.000000308 -0.000000130 -0.000000107 23 6 -0.000001149 0.000000069 -0.000000566 24 6 -0.000000724 -0.000000171 -0.000000302 25 6 -0.000000722 -0.000000245 -0.000000260 26 6 -0.000001184 -0.000000130 -0.000000534 27 6 -0.000001179 -0.000000253 -0.000000477 28 6 -0.000000687 -0.000000430 -0.000000173 29 6 -0.000000206 -0.000000503 0.000000091 30 6 -0.000000242 -0.000000441 0.000000057 31 6 -0.000000667 -0.000000512 -0.000000113 32 1 0.000000208 0.000000345 -0.000000035 33 1 0.000001249 -0.000000620 0.000000858 34 1 -0.000000096 0.000000904 -0.000000420 35 1 0.000001539 0.000001554 0.000000082 36 1 0.000000355 -0.000000553 0.000000396 37 1 -0.000001558 0.000000162 -0.000000823 38 1 -0.000001564 0.000000019 -0.000000754 39 1 -0.000001535 -0.000000148 -0.000000674 40 1 0.000000150 -0.000000674 0.000000345 41 1 0.000000116 -0.000000504 0.000000262 42 1 0.000000603 -0.000000830 0.000000628 43 1 -0.000000125 -0.000001001 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 2.50D-11 DEPred=-6.60D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.33728011D-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: 0.57034 0.42966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 -0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 -0.00000 -0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 -0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 0.00000 -0.00000 0.00000 0.00000 2.64304 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 R41 2.64282 0.00000 -0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 -0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 0.00000 -0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 -0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000006 0.000004 NO Predicted change in Energy=-2.516224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734432 5.275620 7.319852 2 9 0 -1.123710 7.877788 3.771950 3 9 0 3.834770 9.718642 3.963122 4 8 0 3.139275 5.677171 4.877656 5 1 0 3.376045 5.429664 3.957818 6 7 0 5.317174 7.407691 0.969219 7 7 0 4.494000 6.002640 2.518426 8 7 0 4.996588 7.113324 3.109805 9 7 0 2.017304 7.547413 8.471934 10 7 0 -0.449374 9.374772 15.437101 11 6 0 4.706587 6.229369 1.236529 12 6 0 5.477588 7.936967 2.169241 13 6 0 4.934305 7.259643 4.554739 14 6 0 3.530823 6.986902 5.059492 15 6 0 2.381043 8.044355 4.920955 16 6 0 1.044951 7.519999 4.567169 17 6 0 0.091353 8.347389 4.105521 18 6 0 0.283930 9.777851 4.192993 19 6 0 1.559362 10.217595 4.182325 20 6 0 2.589801 9.395660 4.384942 21 6 0 3.040288 7.614705 6.291617 22 6 0 2.291242 6.927542 7.363598 23 6 0 1.091185 5.481709 8.896184 24 6 0 1.333751 6.743506 9.357612 25 6 0 0.942743 7.293561 10.668697 26 6 0 0.246034 6.522711 11.606156 27 6 0 -0.114133 7.052532 12.832167 28 6 0 0.220524 8.374470 13.142550 29 6 0 0.916223 9.154830 12.215209 30 6 0 1.271259 8.614235 10.991312 31 6 0 -0.150221 8.927971 14.412036 32 1 0 4.411139 5.520665 0.476184 33 1 0 5.924897 8.892568 2.399250 34 1 0 0.837907 6.466525 4.696109 35 1 0 -0.579222 10.398166 4.428320 36 1 0 3.647494 8.419842 6.691305 37 1 0 0.581966 4.666748 9.388047 38 1 0 -0.021221 5.496591 11.382673 39 1 0 -0.653650 6.447268 13.551204 40 1 0 1.175422 10.179303 12.456041 41 1 0 1.810094 9.212330 10.267586 42 1 0 5.279398 8.256002 4.810999 43 1 0 5.595633 6.521757 5.015356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125978 4.313443 0.981540 0.000000 6 N 7.596861 7.039977 4.062201 4.797272 4.075818 7 N 5.585469 6.053608 4.041090 2.739922 1.910491 8 N 5.634120 6.203297 2.977525 2.938952 2.485960 9 N 2.562880 5.662594 5.324171 4.204219 5.168005 10 N 9.352100 11.780129 12.252523 11.749576 12.726807 11 C 6.837409 6.567953 4.513247 4.002398 3.132935 12 C 6.900926 6.793329 3.015167 4.232009 3.728547 13 C 4.671336 6.139577 2.757837 2.414668 2.476551 14 C 3.356298 4.910817 2.959192 1.379046 1.913800 15 C 3.720041 3.692052 2.415368 2.486031 2.958762 16 C 3.617995 2.337407 3.603053 2.806887 3.189798 17 C 4.739978 1.344683 3.989208 4.125056 4.395922 18 C 5.670210 2.401868 3.558765 5.043544 5.340713 19 C 5.856436 3.583571 2.339762 4.857475 5.125917 20 C 5.130310 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046266 4.662184 2.909037 3.875535 23 C 1.714952 6.074926 7.057900 4.514581 5.441576 24 C 2.543167 6.206878 6.648838 4.946412 5.920719 25 C 3.989188 7.223342 7.694775 6.401064 7.377734 26 C 4.705632 8.067666 9.028232 7.372822 8.335994 27 C 6.079492 9.153570 10.067866 8.703478 9.673113 28 C 6.767467 9.479547 9.956478 9.170769 10.148325 29 C 6.299385 8.779566 8.771130 8.418774 9.386804 30 C 4.984025 7.641821 7.562193 7.035100 8.002603 31 C 8.196991 10.736014 11.210937 10.596834 11.574255 32 H 7.352591 6.859494 5.487619 4.584222 3.633384 33 H 7.406391 7.252374 2.738015 4.923510 4.573563 34 H 3.017621 2.587214 4.482714 2.439741 2.839419 35 H 6.320952 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027364 3.327139 4.060394 37 H 2.444654 6.690340 8.095194 5.282463 6.154372 38 H 4.431440 8.050385 9.367183 7.234404 8.165437 39 H 6.775355 9.894501 11.080573 9.497882 10.454999 40 H 7.123134 9.273426 8.911454 9.030938 9.981062 41 H 4.918592 7.251310 6.640928 6.581445 7.521565 42 H 5.267239 6.497881 2.223772 3.351856 3.512670 43 H 4.666094 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433206 1.453658 4.892456 12.324105 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964113 3.795436 3.314839 3.603985 10.971353 16 C 5.586568 4.289018 4.231399 4.024104 11.127830 17 C 6.166735 5.234503 5.155162 4.838885 11.390900 18 C 6.429924 5.897549 5.521064 5.127258 11.275201 19 C 5.686894 5.398751 4.754085 5.073493 11.463653 20 C 4.801849 4.315373 3.553542 4.521866 11.462427 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309883 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752157 3.743095 4.826384 27 C 13.052002 11.345062 10.983965 4.878480 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805757 10.184572 4.219985 3.506254 30 C 10.875088 9.433785 8.845845 2.835835 4.827424 31 C 14.591538 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345489 14.520654 34 H 5.902485 4.280714 4.497704 4.100750 11.201959 35 H 7.461622 6.978964 6.604418 5.587447 11.057009 36 H 6.046036 4.896158 4.044031 2.566962 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809820 4.102908 5.626898 39 H 13.959924 12.182700 11.890821 5.843226 3.488354 40 H 12.521303 11.278904 10.552425 4.848579 3.489119 41 H 10.100295 8.806529 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123717 43 H 4.151342 2.778081 2.083249 5.079797 12.381218 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696114 1.568245 0.000000 16 C 5.115317 5.056896 3.898078 2.589621 1.478262 17 C 5.832453 5.738393 4.983891 3.819809 2.449376 18 C 6.394708 5.870137 5.300775 4.368356 2.816526 19 C 5.872707 4.960471 4.503156 3.885030 2.437971 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655027 7.301657 6.185093 5.972347 26 C 11.292110 10.882310 8.499732 7.339218 7.180918 27 C 12.584743 12.072596 9.697703 8.585132 8.354454 28 C 12.902696 12.175453 9.859669 8.844165 8.507141 29 C 11.977336 11.100032 8.855479 7.920879 7.522300 30 C 10.613428 9.796982 7.528765 6.552887 6.197227 31 C 14.299126 13.510750 11.216150 10.236597 9.862489 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195346 5.483969 4.174865 2.766702 2.218417 35 H 7.450247 6.917073 6.345494 5.378436 3.813960 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003621 8.618948 7.404098 7.349543 39 H 13.432454 13.013853 10.621750 9.482098 9.286616 40 H 12.407601 11.373433 9.224109 8.393347 7.923954 41 H 9.942219 8.981107 6.797817 5.919264 5.502419 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662962 2.647669 22 C 3.118376 4.179778 4.712357 4.634717 3.879837 23 C 4.785095 5.671176 6.420942 6.698378 6.157610 24 C 4.861553 5.630315 6.081337 6.237290 5.773996 25 C 6.106584 6.701544 6.967099 7.141653 6.827678 26 C 7.154034 7.720940 8.096442 8.395848 8.117451 27 C 8.358959 8.824581 9.067588 9.361516 9.173719 28 C 8.657191 9.037992 9.059143 9.245281 9.129731 29 C 7.821877 8.191423 8.071177 8.128365 8.010739 30 C 6.520597 6.991245 6.967494 7.001148 6.781836 31 C 10.016598 10.325681 10.263509 10.451449 10.405242 32 H 5.662572 6.310547 6.998011 6.627916 5.797522 33 H 5.513410 6.102361 5.985127 4.898260 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718500 37 H 5.621055 6.457004 7.293887 7.672467 7.171127 38 H 7.189020 7.816436 8.373399 8.753921 8.425463 39 H 9.205916 9.663664 9.977372 10.338698 10.160381 40 H 8.326057 8.617558 8.320690 8.282708 8.231476 41 H 5.995347 6.455481 6.288853 6.172830 5.936923 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478683 10.911473 33 H 5.010431 6.458291 8.786858 8.609058 9.785828 34 H 2.952024 3.072494 4.321416 4.695976 6.030488 35 H 4.931570 5.375934 6.850082 6.427591 7.134231 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351564 43 H 3.058295 4.074052 6.035940 6.088349 7.362427 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643398 12.776005 11.401621 33 H 11.073971 12.194317 12.174842 11.023096 9.775344 34 H 6.935577 8.212504 8.681232 7.985611 6.665586 35 H 8.198875 9.057275 8.981801 8.026075 7.048373 36 H 6.270949 7.330045 7.305118 6.205930 4.916742 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632104 9.740516 9.747871 8.641037 7.374943 43 H 8.488631 9.694622 9.918449 8.981527 7.667512 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071462 5.609849 6.085944 0.000000 35 H 10.100500 8.019545 6.977644 4.187812 0.000000 36 H 8.619195 6.900443 4.881779 3.961065 5.186521 37 H 6.628317 9.737199 9.759495 5.031797 7.667882 38 H 4.579088 11.772761 11.295613 6.810948 8.526421 39 H 2.673641 14.052289 13.176602 8.979856 9.941939 40 H 2.673776 13.254801 11.196081 8.609018 8.220158 41 H 4.593491 10.782643 8.885075 6.286967 6.419663 42 H 11.050440 5.198708 2.576512 4.789809 6.249699 43 H 11.273966 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634290 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514524 6.336644 4.950947 4.298020 0.000000 41 H 4.098032 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882444 10.717451 8.887541 43 H 3.194805 6.906399 8.552353 10.579215 9.395728 41 42 43 41 H 0.000000 42 H 6.536435 0.000000 43 H 7.011093 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406460976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000007 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1732. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1155 225. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001014 0.000000058 -0.000000505 2 9 0.000000785 0.000001954 -0.000000421 3 9 0.000001337 -0.000000114 0.000000662 4 8 -0.000000451 -0.000000013 -0.000000235 5 1 -0.000000392 0.000000103 -0.000000196 6 7 0.000000876 -0.000000136 0.000000435 7 7 0.000000088 -0.000000050 0.000000075 8 7 0.000000401 -0.000000424 0.000000374 9 7 -0.000000271 -0.000000236 0.000000027 10 7 -0.000000672 -0.000000582 -0.000000054 11 6 0.000000367 0.000000085 0.000000148 12 6 0.000000901 -0.000000426 0.000000631 13 6 0.000000269 -0.000000636 0.000000347 14 6 0.000000086 -0.000000277 0.000000107 15 6 0.000000641 0.000000295 0.000000198 16 6 0.000000274 0.000000877 -0.000000233 17 6 0.000000494 0.000001475 -0.000000289 18 6 0.000001340 0.000001213 0.000000120 19 6 0.000001382 0.000000749 0.000000418 20 6 0.000001160 0.000000413 0.000000416 21 6 0.000000138 -0.000000210 0.000000155 22 6 -0.000000348 -0.000000133 -0.000000124 23 6 -0.000001149 0.000000087 -0.000000566 24 6 -0.000000738 -0.000000177 -0.000000315 25 6 -0.000000720 -0.000000247 -0.000000267 26 6 -0.000001141 -0.000000147 -0.000000506 27 6 -0.000001131 -0.000000229 -0.000000452 28 6 -0.000000700 -0.000000411 -0.000000141 29 6 -0.000000270 -0.000000511 0.000000100 30 6 -0.000000280 -0.000000422 0.000000041 31 6 -0.000000652 -0.000000545 -0.000000168 32 1 0.000000208 0.000000342 -0.000000037 33 1 0.000001253 -0.000000617 0.000000857 34 1 -0.000000092 0.000000877 -0.000000418 35 1 0.000001557 0.000001545 0.000000097 36 1 0.000000370 -0.000000541 0.000000398 37 1 -0.000001557 0.000000168 -0.000000828 38 1 -0.000001522 0.000000004 -0.000000738 39 1 -0.000001493 -0.000000165 -0.000000660 40 1 0.000000110 -0.000000662 0.000000322 41 1 0.000000080 -0.000000492 0.000000241 42 1 0.000000602 -0.000000836 0.000000634 43 1 -0.000000126 -0.000001004 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000046 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.41D-11 DEPred=-2.52D-12 R= 5.60D+00 Trust test= 5.60D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.84406882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24702 0.75298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 -0.00000 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0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-7.739648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734434 5.275619 7.319852 2 9 0 -1.123709 7.877795 3.771955 3 9 0 3.834773 9.718641 3.963123 4 8 0 3.139274 5.677171 4.877654 5 1 0 3.376043 5.429664 3.957817 6 7 0 5.317172 7.407690 0.969218 7 7 0 4.493998 6.002639 2.518424 8 7 0 4.996588 7.113322 3.109804 9 7 0 2.017305 7.547412 8.471934 10 7 0 -0.449381 9.374774 15.437097 11 6 0 4.706584 6.229369 1.236527 12 6 0 5.477588 7.936965 2.169239 13 6 0 4.934305 7.259640 4.554737 14 6 0 3.530824 6.986901 5.059492 15 6 0 2.381045 8.044356 4.920956 16 6 0 1.044951 7.520002 4.567171 17 6 0 0.091354 8.347394 4.105525 18 6 0 0.283934 9.777856 4.192999 19 6 0 1.559366 10.217597 4.182330 20 6 0 2.589805 9.395661 4.384944 21 6 0 3.040290 7.614704 6.291618 22 6 0 2.291244 6.927540 7.363599 23 6 0 1.091187 5.481708 8.896184 24 6 0 1.333752 6.743505 9.357612 25 6 0 0.942743 7.293561 10.668696 26 6 0 0.246042 6.522707 11.606160 27 6 0 -0.114126 7.052529 12.832170 28 6 0 0.220520 8.374471 13.142548 29 6 0 0.916212 9.154833 12.215203 30 6 0 1.271250 8.614238 10.991308 31 6 0 -0.150227 8.927972 14.412033 32 1 0 4.411134 5.520666 0.476181 33 1 0 5.924898 8.892565 2.399249 34 1 0 0.837906 6.466528 4.696110 35 1 0 -0.579217 10.398172 4.428328 36 1 0 3.647498 8.419839 6.691306 37 1 0 0.581967 4.666747 9.388047 38 1 0 -0.021205 5.496584 11.382680 39 1 0 -0.653638 6.447263 13.551209 40 1 0 1.175404 10.179309 12.456032 41 1 0 1.810079 9.212335 10.267579 42 1 0 5.279400 8.255999 4.810998 43 1 0 5.595633 6.521753 5.015353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951429 5.292618 0.000000 4 O 2.845900 4.923245 4.201616 0.000000 5 H 3.744582 5.125979 4.313443 0.981540 0.000000 6 N 7.596861 7.039978 4.062200 4.797272 4.075818 7 N 5.585469 6.053609 4.041090 2.739922 1.910491 8 N 5.634120 6.203297 2.977525 2.938952 2.485960 9 N 2.562880 5.662590 5.324172 4.204220 5.168005 10 N 9.352100 11.780119 12.252522 11.749576 12.726808 11 C 6.837409 6.567954 4.513247 4.002398 3.132935 12 C 6.900926 6.793330 3.015167 4.232009 3.728547 13 C 4.671335 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379047 1.913800 15 C 3.720042 3.692053 2.415368 2.486031 2.958762 16 C 3.617997 2.337407 3.603053 2.806887 3.189798 17 C 4.739980 1.344683 3.989208 4.125056 4.395923 18 C 5.670212 2.401868 3.558765 5.043544 5.340713 19 C 5.856437 3.583570 2.339762 4.857474 5.125917 20 C 5.130311 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046265 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514581 5.441576 24 C 2.543167 6.206875 6.648839 4.946412 5.920719 25 C 3.989188 7.223337 7.694775 6.401064 7.377734 26 C 4.705632 8.067667 9.028233 7.372822 8.335994 27 C 6.079492 9.153568 10.067867 8.703478 9.673113 28 C 6.767467 9.479539 9.956479 9.170769 10.148325 29 C 6.299385 8.779553 8.771129 8.418774 9.386804 30 C 4.984025 7.641808 7.562192 7.035100 8.002603 31 C 8.196991 10.736005 11.210937 10.596834 11.574255 32 H 7.352592 6.859495 5.487618 4.584222 3.633384 33 H 7.406391 7.252375 2.738015 4.923511 4.573563 34 H 3.017623 2.587214 4.482714 2.439741 2.839419 35 H 6.320953 2.660751 4.490154 6.026352 6.368008 36 H 3.733766 5.619683 3.027365 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282462 6.154372 38 H 4.431440 8.050393 9.367185 7.234403 8.165437 39 H 6.775355 9.894503 11.080575 9.497882 10.454999 40 H 7.123134 9.273408 8.911452 9.030938 9.981063 41 H 4.918592 7.251292 6.640926 6.581446 7.521565 42 H 5.267238 6.497881 2.223772 3.351856 3.512670 43 H 4.666093 6.966667 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630582 6.149553 0.000000 10 N 15.698474 14.237289 13.665098 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433206 1.453658 4.892457 12.324107 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795436 3.314839 3.603984 10.971351 16 C 5.586569 4.289018 4.231399 4.024102 11.127825 17 C 6.166737 5.234504 5.155163 4.838882 11.390892 18 C 6.429925 5.897550 5.521065 5.127255 11.275193 19 C 5.686895 5.398752 4.754085 5.073490 11.463647 20 C 4.801849 4.315374 3.553542 4.521865 11.462424 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579219 2.458635 5.385824 26 C 11.817110 10.045025 9.752157 3.743095 4.826384 27 C 13.052003 11.345062 10.983965 4.878480 3.505833 28 C 13.232554 11.694452 11.182901 5.072188 2.591202 29 C 12.202178 10.805758 10.184573 4.219985 3.506254 30 C 10.875088 9.433786 8.845846 2.835835 4.827424 31 C 14.591538 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902486 4.280714 4.497704 4.100749 11.201955 35 H 7.461624 6.978965 6.604418 5.587443 11.056998 36 H 6.046036 4.896158 4.044031 2.566962 9.704905 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960832 9.809820 4.102908 5.626899 39 H 13.959924 12.182700 11.890821 5.843226 3.488354 40 H 12.521303 11.278905 10.552427 4.848579 3.489119 41 H 10.100296 8.806530 8.111316 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123719 43 H 4.151342 2.778081 2.083249 5.079799 12.381222 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696114 1.568245 0.000000 16 C 5.115318 5.056897 3.898079 2.589621 1.478262 17 C 5.832454 5.738394 4.983891 3.819809 2.449376 18 C 6.394710 5.870139 5.300775 4.368356 2.816526 19 C 5.872708 4.960472 4.503156 3.885030 2.437971 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902381 24 C 8.808652 8.382626 6.024780 4.833239 4.740564 25 C 10.211014 9.655027 7.301658 6.185093 5.972346 26 C 11.292110 10.882310 8.499731 7.339218 7.180919 27 C 12.584743 12.072596 9.697703 8.585132 8.354454 28 C 12.902696 12.175454 9.859671 8.844165 8.507139 29 C 11.977336 11.100034 8.855482 7.920879 7.522296 30 C 10.613428 9.796983 7.528768 6.552888 6.197223 31 C 14.299126 13.510751 11.216152 10.236597 9.862487 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195347 5.483969 4.174865 2.766702 2.218418 35 H 7.450248 6.917074 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003621 8.618947 7.404097 7.349545 39 H 13.432454 13.013853 10.621749 9.482098 9.286617 40 H 12.407600 11.373434 9.224113 8.393348 7.923949 41 H 9.942219 8.981108 6.797821 5.919265 5.502413 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662962 2.647669 22 C 3.118375 4.179777 4.712355 4.634716 3.879838 23 C 4.785095 5.671175 6.420942 6.698378 6.157611 24 C 4.861551 5.630313 6.081335 6.237288 5.773995 25 C 6.106581 6.701540 6.967095 7.141650 6.827677 26 C 7.154035 7.720941 8.096442 8.395849 8.117452 27 C 8.358959 8.824580 9.067587 9.361515 9.173719 28 C 8.657187 9.037986 9.059136 9.245276 9.129729 29 C 7.821870 8.191412 8.071165 8.128356 8.010734 30 C 6.520590 6.991234 6.967482 7.001139 6.781832 31 C 10.016593 10.325674 10.263501 10.451443 10.405240 32 H 5.662573 6.310549 6.998013 6.627917 5.797522 33 H 5.513410 6.102362 5.985128 4.898261 3.913942 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404464 3.726552 2.718500 37 H 5.621055 6.457004 7.293887 7.672466 7.171128 38 H 7.189025 7.816442 8.373405 8.753926 8.425466 39 H 9.205917 9.663666 9.977373 10.338699 10.160382 40 H 8.326048 8.617543 8.320674 8.282696 8.231470 41 H 5.995337 6.455466 6.288836 6.172817 5.936916 42 H 4.304846 5.236588 5.258578 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050967 9.478683 10.911473 33 H 5.010432 6.458291 8.786858 8.609058 9.785828 34 H 2.952024 3.072494 4.321417 4.695975 6.030486 35 H 4.931570 5.375932 6.850081 6.427588 7.134225 36 H 1.084756 2.125643 4.475358 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207050 7.351565 43 H 3.058295 4.074053 6.035940 6.088350 7.362428 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643397 12.776004 11.401620 33 H 11.073971 12.194317 12.174843 11.023097 9.775345 34 H 6.935578 8.212504 8.681228 7.985605 6.665580 35 H 8.198875 9.057273 8.981791 8.026059 7.048358 36 H 6.270949 7.330045 7.305119 6.205931 4.916743 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632104 9.740516 9.747873 8.641040 7.374946 43 H 8.488630 9.694621 9.918452 8.981532 7.667517 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071458 5.609850 6.085944 0.000000 35 H 10.100490 8.019547 6.977645 4.187812 0.000000 36 H 8.619196 6.900443 4.881779 3.961065 5.186520 37 H 6.628317 9.737199 9.759495 5.031797 7.667881 38 H 4.579088 11.772762 11.295612 6.810953 8.526427 39 H 2.673642 14.052289 13.176602 8.979858 9.941940 40 H 2.673776 13.254801 11.196084 8.609010 8.220136 41 H 4.593491 10.782643 8.885078 6.286958 6.419642 42 H 11.050442 5.198708 2.576512 4.789809 6.249699 43 H 11.273969 4.796801 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514527 6.336644 4.950947 4.298020 0.000000 41 H 4.098035 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882442 10.717450 8.887545 43 H 3.194805 6.906398 8.552349 10.579213 9.395735 41 42 43 41 H 0.000000 42 H 6.536440 0.000000 43 H 7.011100 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406990774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1843 675. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000982 0.000000104 -0.000000521 2 9 0.000000585 0.000001898 -0.000000488 3 9 0.000001300 -0.000000102 0.000000676 4 8 -0.000000429 0.000000024 -0.000000200 5 1 -0.000000384 0.000000082 -0.000000230 6 7 0.000000886 -0.000000119 0.000000485 7 7 0.000000072 -0.000000094 0.000000072 8 7 0.000000424 -0.000000400 0.000000358 9 7 -0.000000246 -0.000000257 -0.000000041 10 7 -0.000000635 -0.000000617 -0.000000119 11 6 0.000000376 0.000000073 0.000000142 12 6 0.000000897 -0.000000391 0.000000597 13 6 0.000000237 -0.000000651 0.000000388 14 6 0.000000050 -0.000000189 0.000000118 15 6 0.000000452 0.000000302 0.000000092 16 6 0.000000382 0.000000894 -0.000000178 17 6 0.000000802 0.000001342 -0.000000153 18 6 0.000001295 0.000001250 0.000000085 19 6 0.000001524 0.000000810 0.000000388 20 6 0.000001138 0.000000267 0.000000473 21 6 0.000000103 -0.000000231 0.000000134 22 6 -0.000000343 -0.000000134 -0.000000116 23 6 -0.000001164 0.000000039 -0.000000580 24 6 -0.000000742 -0.000000120 -0.000000287 25 6 -0.000000727 -0.000000229 -0.000000244 26 6 -0.000001198 -0.000000122 -0.000000535 27 6 -0.000001202 -0.000000277 -0.000000496 28 6 -0.000000671 -0.000000442 -0.000000203 29 6 -0.000000172 -0.000000505 0.000000070 30 6 -0.000000227 -0.000000448 0.000000055 31 6 -0.000000722 -0.000000463 0.000000019 32 1 0.000000214 0.000000336 -0.000000035 33 1 0.000001240 -0.000000638 0.000000853 34 1 -0.000000086 0.000000984 -0.000000432 35 1 0.000001505 0.000001581 0.000000103 36 1 0.000000366 -0.000000553 0.000000396 37 1 -0.000001565 0.000000149 -0.000000812 38 1 -0.000001577 0.000000023 -0.000000760 39 1 -0.000001547 -0.000000143 -0.000000671 40 1 0.000000163 -0.000000674 0.000000358 41 1 0.000000124 -0.000000512 0.000000269 42 1 0.000000600 -0.000000843 0.000000630 43 1 -0.000000116 -0.000001003 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000034 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 1.00D-11 DEPred=-7.74D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.58563603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58910 0.41090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 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-0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.876689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734424 5.275623 7.319849 2 9 0 -1.123709 7.877787 3.771941 3 9 0 3.834770 9.718643 3.963123 4 8 0 3.139274 5.677172 4.877656 5 1 0 3.376045 5.429665 3.957819 6 7 0 5.317177 7.407690 0.969222 7 7 0 4.494002 6.002639 2.518428 8 7 0 4.996589 7.113324 3.109808 9 7 0 2.017302 7.547414 8.471934 10 7 0 -0.449366 9.374770 15.437105 11 6 0 4.706590 6.229369 1.236531 12 6 0 5.477590 7.936967 2.169243 13 6 0 4.934304 7.259643 4.554741 14 6 0 3.530822 6.986903 5.059493 15 6 0 2.381042 8.044356 4.920954 16 6 0 1.044950 7.519999 4.567165 17 6 0 0.091353 8.347389 4.105515 18 6 0 0.283930 9.777851 4.192987 19 6 0 1.559361 10.217595 4.182322 20 6 0 2.589801 9.395661 4.384941 21 6 0 3.040285 7.614706 6.291617 22 6 0 2.291238 6.927543 7.363597 23 6 0 1.091179 5.481711 8.896182 24 6 0 1.333748 6.743507 9.357612 25 6 0 0.942742 7.293562 10.668697 26 6 0 0.246037 6.522710 11.606159 27 6 0 -0.114128 7.052530 12.832171 28 6 0 0.220527 8.374469 13.142552 29 6 0 0.916223 9.154830 12.215210 30 6 0 1.271257 8.614236 10.991312 31 6 0 -0.150216 8.927969 14.412040 32 1 0 4.411143 5.520664 0.476186 33 1 0 5.924898 8.892568 2.399253 34 1 0 0.837906 6.466525 4.696105 35 1 0 -0.579223 10.398166 4.428311 36 1 0 3.647490 8.419843 6.691305 37 1 0 0.581958 4.666750 9.388044 38 1 0 -0.021216 5.496589 11.382676 39 1 0 -0.653642 6.447266 13.551208 40 1 0 1.175422 10.179304 12.456042 41 1 0 1.810089 9.212332 10.267585 42 1 0 5.279397 8.256003 4.811001 43 1 0 5.595632 6.521758 5.015359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923244 4.201616 0.000000 5 H 3.744582 5.125976 4.313443 0.981540 0.000000 6 N 7.596861 7.039974 4.062201 4.797272 4.075818 7 N 5.585470 6.053606 4.041091 2.739922 1.910491 8 N 5.634121 6.203295 2.977526 2.938952 2.485960 9 N 2.562880 5.662599 5.324172 4.204219 5.168005 10 N 9.352100 11.780142 12.252523 11.749575 12.726807 11 C 6.837409 6.567950 4.513248 4.002398 3.132935 12 C 6.900927 6.793327 3.015167 4.232009 3.728547 13 C 4.671337 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958761 16 C 3.617993 2.337407 3.603053 2.806886 3.189797 17 C 4.739976 1.344683 3.989208 4.125055 4.395921 18 C 5.670208 2.401868 3.558765 5.043544 5.340712 19 C 5.856434 3.583570 2.339762 4.857474 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237227 2.400651 3.214616 22 C 1.743788 5.046268 4.662184 2.909037 3.875535 23 C 1.714952 6.074928 7.057900 4.514582 5.441576 24 C 2.543167 6.206883 6.648838 4.946412 5.920719 25 C 3.989188 7.223350 7.694775 6.401064 7.377734 26 C 4.705632 8.067676 9.028233 7.372822 8.335994 27 C 6.079492 9.153582 10.067867 8.703478 9.673113 28 C 6.767467 9.479558 9.956479 9.170769 10.148325 29 C 6.299385 8.779575 8.771131 8.418774 9.386803 30 C 4.984025 7.641828 7.562193 7.035100 8.002603 31 C 8.196991 10.736026 11.210938 10.596834 11.574255 32 H 7.352591 6.859491 5.487619 4.584222 3.633384 33 H 7.406391 7.252373 2.738015 4.923510 4.573563 34 H 3.017619 2.587213 4.482714 2.439740 2.839418 35 H 6.320950 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690341 8.095194 5.282463 6.154373 38 H 4.431440 8.050396 9.367184 7.234404 8.165437 39 H 6.775355 9.894515 11.080574 9.497882 10.454999 40 H 7.123134 9.273434 8.911454 9.030938 9.981062 41 H 4.918592 7.251315 6.640928 6.581445 7.521565 42 H 5.267240 6.497880 2.223772 3.351856 3.512670 43 H 4.666096 6.966666 3.798409 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698473 14.237288 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200643 14.602474 13 C 3.608941 2.433206 1.453658 4.892455 12.324103 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964113 3.795436 3.314839 3.603987 10.971356 16 C 5.586567 4.289017 4.231398 4.024108 11.127837 17 C 6.166733 5.234502 5.155161 4.838890 11.390910 18 C 6.429922 5.897548 5.521063 5.127263 11.275212 19 C 5.686893 5.398751 4.754085 5.073495 11.463659 20 C 4.801848 4.315374 3.553542 4.521868 11.462430 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309883 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752157 3.743095 4.826384 27 C 13.052002 11.345061 10.983964 4.878480 3.505833 28 C 13.232554 11.694451 11.182899 5.072188 2.591202 29 C 12.202178 10.805757 10.184571 4.219985 3.506254 30 C 10.875087 9.433785 8.845844 2.835835 4.827424 31 C 14.591538 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128933 7.345489 14.520652 34 H 5.902484 4.280713 4.497703 4.100754 11.201966 35 H 7.461621 6.978963 6.604417 5.587452 11.057022 36 H 6.046035 4.896158 4.044031 2.566961 9.704903 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960832 9.809820 4.102908 5.626899 39 H 13.959924 12.182700 11.890820 5.843226 3.488354 40 H 12.521302 11.278904 10.552424 4.848579 3.489119 41 H 10.100295 8.806529 8.111313 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123714 43 H 4.151342 2.778081 2.083249 5.079796 12.381214 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696115 1.568246 0.000000 16 C 5.115316 5.056895 3.898078 2.589621 1.478262 17 C 5.832451 5.738392 4.983891 3.819809 2.449376 18 C 6.394707 5.870136 5.300775 4.368356 2.816526 19 C 5.872706 4.960470 4.503156 3.885030 2.437972 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024779 4.833239 4.740566 25 C 10.211014 9.655027 7.301656 6.185093 5.972349 26 C 11.292110 10.882309 8.499730 7.339218 7.180921 27 C 12.584743 12.072595 9.697701 8.585132 8.354456 28 C 12.902696 12.175452 9.859667 8.844164 8.507143 29 C 11.977336 11.100032 8.855478 7.920879 7.522301 30 C 10.613428 9.796981 7.528764 6.552887 6.197228 31 C 14.299126 13.510749 11.216149 10.236596 9.862492 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195345 5.483967 4.174865 2.766702 2.218418 35 H 7.450245 6.917071 6.345494 5.378436 3.813960 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001916 5.728460 5.882161 38 H 11.217548 11.003621 8.618947 7.404098 7.349546 39 H 13.432455 13.013852 10.621748 9.482098 9.286619 40 H 12.407600 11.373432 9.224108 8.393347 7.923956 41 H 9.942219 8.981106 6.797816 5.919264 5.502420 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084230 3.662962 2.647668 22 C 3.118377 4.179780 4.712358 4.634717 3.879838 23 C 4.785096 5.671177 6.420943 6.698378 6.157610 24 C 4.861556 5.630320 6.081341 6.237292 5.773997 25 C 6.106588 6.701550 6.967105 7.141657 6.827680 26 C 7.154040 7.720948 8.096450 8.395853 8.117454 27 C 8.358966 8.824591 9.067597 9.361522 9.173722 28 C 8.657197 9.038001 9.059152 9.245287 9.129734 29 C 7.821882 8.191430 8.071184 8.128369 8.010741 30 C 6.520601 6.991251 6.967499 7.001151 6.781838 31 C 10.016604 10.325690 10.263519 10.451455 10.405245 32 H 5.662571 6.310546 6.998009 6.627915 5.797522 33 H 5.513409 6.102360 5.985126 4.898259 3.913941 34 H 1.081343 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397462 4.404466 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672466 7.171127 38 H 7.189026 7.816445 8.373408 8.753927 8.425465 39 H 9.205922 9.663675 9.977382 10.338704 10.160384 40 H 8.326062 8.617564 8.320697 8.282712 8.231478 41 H 5.995350 6.455485 6.288857 6.172832 5.936923 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786858 8.609058 9.785827 34 H 2.952025 3.072495 4.321418 4.695979 6.030493 35 H 4.931571 5.375935 6.850083 6.427596 7.134239 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351563 43 H 3.058295 4.074052 6.035941 6.088348 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643398 12.776005 11.401621 33 H 11.073970 12.194316 12.174841 11.023094 9.775343 34 H 6.935583 8.212511 8.681238 7.985616 6.665590 35 H 8.198884 9.057287 8.981812 8.026084 7.048380 36 H 6.270948 7.330044 7.305117 6.205929 4.916741 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632102 9.740514 9.747869 8.641035 7.374942 43 H 8.488628 9.694618 9.918446 8.981525 7.667510 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461623 4.166459 0.000000 34 H 10.071469 5.609848 6.085943 0.000000 35 H 10.100513 8.019543 6.977643 4.187812 0.000000 36 H 8.619194 6.900443 4.881779 3.961066 5.186522 37 H 6.628318 9.737199 9.759495 5.031798 7.667882 38 H 4.579089 11.772762 11.295612 6.810955 8.526430 39 H 2.673642 14.052290 13.176601 8.979863 9.941951 40 H 2.673776 13.254802 11.196080 8.609022 8.220166 41 H 4.593491 10.782643 8.885075 6.286970 6.419668 42 H 11.050438 5.198708 2.576512 4.789809 6.249699 43 H 11.273962 4.796800 3.545866 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333611 4.693493 2.450771 0.000000 40 H 6.514523 6.336644 4.950947 4.298020 0.000000 41 H 4.098031 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882442 10.717449 8.887539 43 H 3.194805 6.906399 8.552350 10.579211 9.395726 41 42 43 41 H 0.000000 42 H 6.536434 0.000000 43 H 7.011091 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4405276851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1031 316. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000947 0.000000109 -0.000000499 2 9 0.000000563 0.000001910 -0.000000469 3 9 0.000001344 -0.000000081 0.000000662 4 8 -0.000000430 0.000000019 -0.000000210 5 1 -0.000000387 0.000000070 -0.000000224 6 7 0.000000870 -0.000000097 0.000000475 7 7 0.000000053 -0.000000108 0.000000059 8 7 0.000000434 -0.000000377 0.000000356 9 7 -0.000000307 -0.000000235 -0.000000102 10 7 -0.000000659 -0.000000644 -0.000000215 11 6 0.000000352 0.000000084 0.000000157 12 6 0.000000940 -0.000000427 0.000000587 13 6 0.000000245 -0.000000656 0.000000419 14 6 0.000000006 -0.000000177 0.000000097 15 6 0.000000475 0.000000268 0.000000099 16 6 0.000000391 0.000000916 -0.000000193 17 6 0.000000840 0.000001314 -0.000000158 18 6 0.000001256 0.000001275 0.000000159 19 6 0.000001501 0.000000853 0.000000403 20 6 0.000001118 0.000000209 0.000000396 21 6 0.000000089 -0.000000248 0.000000151 22 6 -0.000000297 -0.000000131 -0.000000114 23 6 -0.000001137 0.000000029 -0.000000574 24 6 -0.000000743 -0.000000131 -0.000000249 25 6 -0.000000719 -0.000000232 -0.000000229 26 6 -0.000001131 -0.000000135 -0.000000540 27 6 -0.000001181 -0.000000352 -0.000000501 28 6 -0.000000680 -0.000000470 -0.000000263 29 6 -0.000000190 -0.000000440 -0.000000005 30 6 -0.000000263 -0.000000465 0.000000027 31 6 -0.000000736 -0.000000377 0.000000215 32 1 0.000000201 0.000000349 -0.000000036 33 1 0.000001244 -0.000000642 0.000000856 34 1 -0.000000088 0.000000998 -0.000000434 35 1 0.000001525 0.000001576 0.000000114 36 1 0.000000368 -0.000000558 0.000000396 37 1 -0.000001567 0.000000144 -0.000000808 38 1 -0.000001534 0.000000009 -0.000000735 39 1 -0.000001520 -0.000000155 -0.000000646 40 1 0.000000113 -0.000000649 0.000000346 41 1 0.000000091 -0.000000496 0.000000260 42 1 0.000000604 -0.000000842 0.000000624 43 1 -0.000000109 -0.000001005 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000049 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -5.32D-11 DEPred=-4.88D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.22934428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60308 0.39692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 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0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 -0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 -0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 -0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 -0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 -0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 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2.12016 A59 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 0.00000 -0.00000 0.00000 0.00000 2.07435 A61 2.10873 0.00000 -0.00000 0.00000 0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 -0.00000 -0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A65 2.09874 0.00000 -0.00000 0.00000 -0.00000 2.09874 A66 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A68 2.09390 0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A72 2.09931 0.00000 -0.00000 0.00000 0.00000 2.09931 A73 2.10884 0.00000 -0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07649 A75 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 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0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000024 0.000004 NO Predicted change in Energy=-1.710701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734465 5.275607 7.319862 2 9 0 -1.123712 7.877807 3.771993 3 9 0 3.834778 9.718638 3.963122 4 8 0 3.139275 5.677168 4.877650 5 1 0 3.376039 5.429663 3.957810 6 7 0 5.317158 7.407692 0.969206 7 7 0 4.493985 6.002640 2.518413 8 7 0 4.996582 7.113320 3.109793 9 7 0 2.017315 7.547408 8.471934 10 7 0 -0.449421 9.374788 15.437075 11 6 0 4.706566 6.229373 1.236516 12 6 0 5.477582 7.936964 2.169228 13 6 0 4.934308 7.259634 4.554728 14 6 0 3.530829 6.986896 5.059489 15 6 0 2.381053 8.044355 4.920964 16 6 0 1.044955 7.520006 4.567189 17 6 0 0.091356 8.347401 4.105553 18 6 0 0.283941 9.777862 4.193028 19 6 0 1.559374 10.217600 4.182349 20 6 0 2.589812 9.395661 4.384953 21 6 0 3.040305 7.614697 6.291620 22 6 0 2.291262 6.927533 7.363602 23 6 0 1.091213 5.481698 8.896191 24 6 0 1.333766 6.743500 9.357614 25 6 0 0.942746 7.293559 10.668693 26 6 0 0.246042 6.522707 11.606155 27 6 0 -0.114137 7.052532 12.832161 28 6 0 0.220502 8.374477 13.142535 29 6 0 0.916197 9.154838 12.215192 30 6 0 1.271245 8.614239 10.991301 31 6 0 -0.150257 8.927983 14.412016 32 1 0 4.411110 5.520673 0.476169 33 1 0 5.924896 8.892561 2.399239 34 1 0 0.837908 6.466532 4.696128 35 1 0 -0.579206 10.398180 4.428366 36 1 0 3.647518 8.419830 6.691307 37 1 0 0.581998 4.666735 9.388057 38 1 0 -0.021199 5.496582 11.382678 39 1 0 -0.653651 6.447267 13.551199 40 1 0 1.175383 10.179317 12.456019 41 1 0 1.810076 9.212336 10.267574 42 1 0 5.279406 8.255992 4.810988 43 1 0 5.595638 6.521745 5.015338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246713 0.000000 3 F 5.951432 5.292618 0.000000 4 O 2.845899 4.923246 4.201615 0.000000 5 H 3.744581 5.125982 4.313441 0.981540 0.000000 6 N 7.596862 7.039987 4.062198 4.797272 4.075818 7 N 5.585467 6.053613 4.041086 2.739922 1.910490 8 N 5.634118 6.203301 2.977523 2.938953 2.485960 9 N 2.562880 5.662567 5.324172 4.204221 5.168006 10 N 9.352101 11.780058 12.252518 11.749578 12.726809 11 C 6.837409 6.567961 4.513243 4.002398 3.132935 12 C 6.900925 6.793337 3.015166 4.232009 3.728547 13 C 4.671331 6.139578 2.757838 2.414668 2.476551 14 C 3.356296 4.910817 2.959193 1.379046 1.913800 15 C 3.720048 3.692052 2.415368 2.486032 2.958762 16 C 3.618005 2.337407 3.603053 2.806887 3.189800 17 C 4.739990 1.344683 3.989208 4.125056 4.395925 18 C 5.670222 2.401868 3.558765 5.043544 5.340714 19 C 5.856445 3.583571 2.339762 4.857475 5.125918 20 C 5.130317 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874094 3.237230 2.400651 3.214616 22 C 1.743788 5.046258 4.662186 2.909037 3.875535 23 C 1.714952 6.074919 7.057903 4.514581 5.441576 24 C 2.543168 6.206852 6.648839 4.946413 5.920720 25 C 3.989188 7.223301 7.694774 6.401066 7.377735 26 C 4.705632 8.067628 9.028232 7.372823 8.335994 27 C 6.079492 9.153522 10.067865 8.703479 9.673113 28 C 6.767467 9.479486 9.956475 9.170771 10.148326 29 C 6.299385 8.779502 8.771126 8.418776 9.386805 30 C 4.984025 7.641765 7.562189 7.035102 8.002604 31 C 8.196991 10.735948 11.210933 10.596836 11.574256 32 H 7.352593 6.859503 5.487614 4.584222 3.633384 33 H 7.406390 7.252383 2.738015 4.923511 4.573563 34 H 3.017631 2.587214 4.482714 2.439741 2.839422 35 H 6.320964 2.660751 4.490154 6.026352 6.368010 36 H 3.733764 5.619681 3.027369 3.327139 4.060394 37 H 2.444654 6.690336 8.095197 5.282462 6.154372 38 H 4.431440 8.050360 9.367184 7.234404 8.165437 39 H 6.775355 9.894456 11.080572 9.497883 10.454999 40 H 7.123134 9.273354 8.911448 9.030940 9.981064 41 H 4.918593 7.251252 6.640924 6.581448 7.521567 42 H 5.267233 6.497881 2.223773 3.351856 3.512670 43 H 4.666085 6.966668 3.798409 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149555 0.000000 10 N 15.698475 14.237292 13.665104 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200646 14.602481 13 C 3.608941 2.433207 1.453658 4.892461 12.324119 14 C 4.483130 2.890242 2.442484 3.774875 11.368320 15 C 4.964115 3.795436 3.314839 3.603977 10.971337 16 C 5.586574 4.289020 4.231401 4.024087 11.127794 17 C 6.166743 5.234507 5.155166 4.838862 11.390845 18 C 6.429930 5.897551 5.521066 5.127236 11.275144 19 C 5.686898 5.398751 4.754086 5.073478 11.463614 20 C 4.801850 4.315372 3.553541 4.521858 11.462407 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251776 1.377656 6.860268 25 C 10.640891 8.983587 8.579222 2.458635 5.385825 26 C 11.817110 10.045026 9.752160 3.743095 4.826384 27 C 13.052003 11.345063 10.983969 4.878480 3.505833 28 C 13.232555 11.694454 11.182906 5.072189 2.591202 29 C 12.202179 10.805760 10.184578 4.219985 3.506254 30 C 10.875089 9.433787 8.845850 2.835835 4.827425 31 C 14.591540 13.099023 12.550824 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588956 16.195915 33 H 2.149227 3.226973 2.128932 7.345492 14.520662 34 H 5.902492 4.280717 4.497707 4.100733 11.201925 35 H 7.461630 6.978966 6.604420 5.587421 11.056937 36 H 6.046036 4.896157 4.044030 2.566967 9.704912 37 H 10.040499 8.017499 8.055490 3.346295 7.734353 38 H 11.857099 9.960833 9.809822 4.102908 5.626899 39 H 13.959925 12.182701 11.890825 5.843226 3.488354 40 H 12.521304 11.278908 10.552433 4.848579 3.489119 41 H 10.100297 8.806532 8.111320 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954377 12.123732 43 H 4.151341 2.778082 2.083250 5.079807 12.381244 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115321 5.056901 3.898079 2.589621 1.478262 17 C 5.832459 5.738400 4.983892 3.819809 2.449376 18 C 6.394713 5.870143 5.300775 4.368356 2.816526 19 C 5.872709 4.960475 4.503156 3.885030 2.437971 20 C 4.941527 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687347 23 C 8.502966 8.397654 6.064549 4.789325 4.902380 24 C 8.808651 8.382628 6.024784 4.833240 4.740559 25 C 10.211014 9.655030 7.301664 6.185094 5.972337 26 C 11.292110 10.882312 8.499737 7.339219 7.180910 27 C 12.584743 12.072600 9.697711 8.585133 8.354443 28 C 12.902695 12.175458 9.859680 8.844167 8.507126 29 C 11.977336 11.100038 8.855492 7.920881 7.522283 30 C 10.613428 9.796986 7.528776 6.552890 6.197212 31 C 14.299126 13.510756 11.216163 10.236599 9.862474 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431408 34 H 5.195351 5.483973 4.174866 2.766701 2.218417 35 H 7.450252 6.917078 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728459 5.882162 38 H 11.217547 11.003623 8.618951 7.404098 7.349538 39 H 13.432454 13.013856 10.621757 9.482099 9.286607 40 H 12.407601 11.373439 9.224124 8.393350 7.923935 41 H 9.942219 8.981112 6.797829 5.919267 5.502402 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638949 3.743267 4.084228 3.662962 2.647670 22 C 3.118370 4.179772 4.712351 4.634714 3.879837 23 C 4.785092 5.671171 6.420939 6.698377 6.157611 24 C 4.861537 5.630295 6.081318 6.237278 5.773990 25 C 6.106561 6.701511 6.967067 7.141632 6.827668 26 C 7.154014 7.720911 8.096415 8.395831 8.117443 27 C 8.358935 8.824545 9.067552 9.361492 9.173707 28 C 8.657160 9.037946 9.059095 9.245249 9.129715 29 C 7.821842 8.191371 8.071123 8.128328 8.010719 30 C 6.520566 6.991199 6.967446 7.001115 6.781819 31 C 10.016564 10.325629 10.263456 10.451413 10.405224 32 H 5.662576 6.310554 6.998016 6.627918 5.797521 33 H 5.513415 6.102368 5.985133 4.898264 3.913944 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397460 4.404464 3.726552 2.718502 37 H 5.621054 6.457002 7.293886 7.672468 7.171129 38 H 7.189007 7.816418 8.373383 8.753912 8.425458 39 H 9.205893 9.663631 9.977339 10.338677 10.160370 40 H 8.326019 8.617500 8.320628 8.282664 8.231453 41 H 5.995313 6.455432 6.288801 6.172793 5.936903 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680393 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621363 5.702742 4.228293 32 H 6.331154 7.342326 9.050967 9.478682 10.911472 33 H 5.010432 6.458292 8.786858 8.609061 9.785832 34 H 2.952022 3.072487 4.321411 4.695960 6.030465 35 H 4.931568 5.375927 6.850078 6.427568 7.134192 36 H 1.084756 2.125644 4.475358 3.908034 4.940029 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207053 7.351571 43 H 3.058294 4.074054 6.035940 6.088357 7.362440 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643395 12.776002 11.401619 33 H 11.073974 12.194322 12.174849 11.023103 9.775350 34 H 6.935556 8.212479 8.681201 7.985578 6.665556 35 H 8.198841 9.057230 8.981740 8.026007 7.048314 36 H 6.270953 7.330050 7.305125 6.205938 4.916749 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632110 9.740525 9.747883 8.641051 7.374955 43 H 8.488642 9.694637 9.918470 8.981551 7.667532 31 32 33 34 35 31 C 0.000000 32 H 15.054024 0.000000 33 H 13.461632 4.166458 0.000000 34 H 10.071429 5.609855 6.085949 0.000000 35 H 10.100432 8.019551 6.977650 4.187812 0.000000 36 H 8.619203 6.900443 4.881780 3.961063 5.186518 37 H 6.628318 9.737199 9.759495 5.031794 7.667880 38 H 4.579089 11.772760 11.295615 6.810934 8.526400 39 H 2.673642 14.052287 13.176606 8.979833 9.941898 40 H 2.673777 13.254798 11.196090 8.608982 8.220078 41 H 4.593491 10.782641 8.885083 6.286936 6.419598 42 H 11.050454 5.198708 2.576512 4.789809 6.249697 43 H 11.273990 4.796801 3.545864 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333617 4.693493 2.450771 0.000000 40 H 6.514534 6.336644 4.950947 4.298020 0.000000 41 H 4.098042 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882447 10.717459 8.887557 43 H 3.194803 6.906396 8.552359 10.579229 9.395755 41 42 43 41 H 0.000000 42 H 6.536449 0.000000 43 H 7.011115 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202535 0.0637675 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4412025459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000021 -0.000010 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3309 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3309 1211. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000996 0.000000084 -0.000000547 2 9 0.000000561 0.000001901 -0.000000502 3 9 0.000001331 -0.000000107 0.000000664 4 8 -0.000000446 -0.000000029 -0.000000182 5 1 -0.000000387 0.000000111 -0.000000237 6 7 0.000000890 -0.000000148 0.000000532 7 7 0.000000045 -0.000000107 0.000000086 8 7 0.000000469 -0.000000423 0.000000404 9 7 -0.000000251 -0.000000235 0.000000049 10 7 -0.000000668 -0.000000533 0.000000079 11 6 0.000000399 0.000000108 0.000000085 12 6 0.000000850 -0.000000353 0.000000550 13 6 0.000000244 -0.000000661 0.000000357 14 6 0.000000172 -0.000000074 0.000000089 15 6 0.000000367 0.000000181 0.000000116 16 6 0.000000364 0.000000880 -0.000000193 17 6 0.000000851 0.000001332 -0.000000148 18 6 0.000001329 0.000001341 0.000000091 19 6 0.000001513 0.000000680 0.000000423 20 6 0.000001121 0.000000395 0.000000446 21 6 0.000000100 -0.000000206 0.000000119 22 6 -0.000000408 -0.000000185 -0.000000076 23 6 -0.000001213 0.000000047 -0.000000582 24 6 -0.000000678 -0.000000111 -0.000000346 25 6 -0.000000728 -0.000000238 -0.000000263 26 6 -0.000001214 -0.000000132 -0.000000479 27 6 -0.000001160 -0.000000184 -0.000000458 28 6 -0.000000668 -0.000000387 -0.000000132 29 6 -0.000000261 -0.000000577 0.000000148 30 6 -0.000000240 -0.000000391 0.000000074 31 6 -0.000000643 -0.000000638 -0.000000371 32 1 0.000000212 0.000000323 -0.000000025 33 1 0.000001253 -0.000000643 0.000000855 34 1 -0.000000092 0.000000973 -0.000000434 35 1 0.000001492 0.000001568 0.000000091 36 1 0.000000376 -0.000000538 0.000000401 37 1 -0.000001548 0.000000159 -0.000000815 38 1 -0.000001550 0.000000015 -0.000000759 39 1 -0.000001516 -0.000000146 -0.000000678 40 1 0.000000151 -0.000000684 0.000000342 41 1 0.000000111 -0.000000515 0.000000253 42 1 0.000000607 -0.000000844 0.000000635 43 1 -0.000000140 -0.000001009 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000653 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 0.000000030 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.87D-11 DEPred=-1.71D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.79807545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 -0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 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2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02623 A46 2.14630 -0.00000 0.00000 0.00000 0.00000 2.14630 A47 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 -0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 -0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 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-0.00000 -2.56365 D41 2.45020 -0.00000 0.00000 -0.00000 -0.00000 2.45020 D42 -0.07544 0.00000 0.00000 -0.00000 -0.00000 -0.07544 D43 0.10061 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67405 D45 -2.36192 -0.00000 0.00000 0.00000 0.00000 -2.36192 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30402 0.00000 0.00000 0.00000 0.00000 0.30402 D49 -0.25662 0.00000 0.00000 -0.00000 -0.00000 -0.25662 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32271 D52 -0.80443 0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02924 D54 3.04149 -0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18967 -0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 -0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 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0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000032 0.000004 NO Predicted change in Energy=-8.652159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734425 5.275624 7.319850 2 9 0 -1.123712 7.877774 3.771938 3 9 0 3.834761 9.718644 3.963115 4 8 0 3.139279 5.677173 4.877659 5 1 0 3.376050 5.429666 3.957822 6 7 0 5.317182 7.407690 0.969223 7 7 0 4.494006 6.002642 2.518431 8 7 0 4.996591 7.113328 3.109809 9 7 0 2.017300 7.547416 8.471934 10 7 0 -0.449357 9.374767 15.437110 11 6 0 4.706596 6.229369 1.236534 12 6 0 5.477593 7.936969 2.169244 13 6 0 4.934303 7.259650 4.554742 14 6 0 3.530822 6.986906 5.059493 15 6 0 2.381038 8.044355 4.920951 16 6 0 1.044948 7.519993 4.567162 17 6 0 0.091349 8.347379 4.105512 18 6 0 0.283921 9.777843 4.192983 19 6 0 1.559351 10.217590 4.182317 20 6 0 2.589793 9.395659 4.384936 21 6 0 3.040281 7.614710 6.291616 22 6 0 2.291236 6.927545 7.363597 23 6 0 1.091180 5.481713 8.896182 24 6 0 1.333747 6.743509 9.357611 25 6 0 0.942742 7.293563 10.668698 26 6 0 0.246018 6.522718 11.606150 27 6 0 -0.114145 7.052537 12.832163 28 6 0 0.220531 8.374468 13.142555 29 6 0 0.916246 9.154823 12.215221 30 6 0 1.271277 8.614230 10.991322 31 6 0 -0.150209 8.927967 14.412043 32 1 0 4.411151 5.520662 0.476189 33 1 0 5.924900 8.892571 2.399253 34 1 0 0.837908 6.466518 4.696103 35 1 0 -0.579234 10.398155 4.428308 36 1 0 3.647484 8.419849 6.691303 37 1 0 0.581963 4.666751 9.388046 38 1 0 -0.021253 5.496603 11.382659 39 1 0 -0.653674 6.447278 13.551194 40 1 0 1.175461 10.179291 12.456060 41 1 0 1.810124 9.212321 10.267601 42 1 0 5.279393 8.256011 4.811000 43 1 0 5.595633 6.521768 5.015362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246695 0.000000 3 F 5.951428 5.292617 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313441 0.981540 0.000000 6 N 7.596862 7.039979 4.062200 4.797272 4.075818 7 N 5.585469 6.053607 4.041088 2.739922 1.910490 8 N 5.634121 6.203297 2.977525 2.938953 2.485960 9 N 2.562880 5.662601 5.324175 4.204219 5.168005 10 N 9.352100 11.780151 12.252529 11.749575 12.726807 11 C 6.837409 6.567953 4.513245 4.002398 3.132935 12 C 6.900928 6.793331 3.015167 4.232009 3.728547 13 C 4.671338 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720039 3.692053 2.415368 2.486031 2.958761 16 C 3.617991 2.337407 3.603053 2.806887 3.189796 17 C 4.739973 1.344683 3.989207 4.125056 4.395922 18 C 5.670205 2.401868 3.558764 5.043544 5.340712 19 C 5.856431 3.583570 2.339762 4.857474 5.125916 20 C 5.130308 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237229 2.400651 3.214616 22 C 1.743788 5.046267 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514581 5.441576 24 C 2.543167 6.206884 6.648841 4.946412 5.920719 25 C 3.989188 7.223352 7.694779 6.401064 7.377734 26 C 4.705632 8.067664 9.028234 7.372822 8.335994 27 C 6.079492 9.153574 10.067869 8.703478 9.673113 28 C 6.767466 9.479564 9.956484 9.170769 10.148324 29 C 6.299385 8.779595 8.771138 8.418773 9.386803 30 C 4.984025 7.641848 7.562200 7.035099 8.002603 31 C 8.196991 10.736035 11.210943 10.596833 11.574254 32 H 7.352591 6.859493 5.487616 4.584221 3.633384 33 H 7.406393 7.252379 2.738018 4.923511 4.573564 34 H 3.017618 2.587214 4.482713 2.439741 2.839417 35 H 6.320946 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027367 3.327139 4.060394 37 H 2.444654 6.690341 8.095196 5.282463 6.154372 38 H 4.431440 8.050370 9.367182 7.234404 8.165437 39 H 6.775356 9.894498 11.080575 9.497882 10.454999 40 H 7.123134 9.273464 8.911464 9.030936 9.981062 41 H 4.918592 7.251348 6.640938 6.581444 7.521564 42 H 5.267241 6.497881 2.223773 3.351856 3.512671 43 H 4.666097 6.966667 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630580 6.149552 0.000000 10 N 15.698475 14.237287 13.665094 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602474 13 C 3.608941 2.433207 1.453658 4.892454 12.324100 14 C 4.483129 2.890242 2.442484 3.774874 11.368317 15 C 4.964115 3.795435 3.314840 3.603988 10.971359 16 C 5.586570 4.289016 4.231399 4.024110 11.127843 17 C 6.166738 5.234502 5.155163 4.838891 11.390917 18 C 6.429927 5.897549 5.521065 5.127263 11.275219 19 C 5.686897 5.398750 4.754086 5.073496 11.463665 20 C 4.801850 4.315372 3.553542 4.521869 11.462435 21 C 5.792667 4.353045 3.768611 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169137 2.303219 7.766135 24 C 9.309884 7.570370 7.251774 1.377656 6.860268 25 C 10.640890 8.983585 8.579217 2.458635 5.385824 26 C 11.817110 10.045025 9.752158 3.743095 4.826384 27 C 13.052003 11.345061 10.983965 4.878479 3.505833 28 C 13.232555 11.694450 11.182898 5.072188 2.591202 29 C 12.202179 10.805755 10.184569 4.219985 3.506254 30 C 10.875088 9.433783 8.845842 2.835835 4.827424 31 C 14.591539 13.099018 12.550815 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195919 33 H 2.149227 3.226973 2.128932 7.345491 14.520653 34 H 5.902485 4.280712 4.497704 4.100757 11.201972 35 H 7.461626 6.978963 6.604419 5.587451 11.057030 36 H 6.046036 4.896157 4.044031 2.566960 9.704901 37 H 10.040499 8.017499 8.055491 3.346295 7.734353 38 H 11.857099 9.960833 9.809822 4.102908 5.626899 39 H 13.959925 12.182700 11.890822 5.843226 3.488354 40 H 12.521304 11.278901 10.552420 4.848579 3.489118 41 H 10.100296 8.806526 8.111309 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954371 12.123712 43 H 4.151341 2.778082 2.083249 5.079794 12.381209 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143920 2.696114 1.568245 0.000000 16 C 5.115316 5.056898 3.898079 2.589621 1.478262 17 C 5.832453 5.738396 4.983891 3.819809 2.449376 18 C 6.394709 5.870141 5.300776 4.368356 2.816526 19 C 5.872708 4.960475 4.503156 3.885030 2.437971 20 C 4.941527 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617058 2.687349 23 C 8.502966 8.397655 6.064550 4.789326 4.902380 24 C 8.808652 8.382627 6.024779 4.833239 4.740566 25 C 10.211014 9.655027 7.301655 6.185093 5.972351 26 C 11.292110 10.882311 8.499732 7.339219 7.180918 27 C 12.584743 12.072597 9.697702 8.585132 8.354455 28 C 12.902696 12.175453 9.859665 8.844164 8.507146 29 C 11.977337 11.100032 8.855473 7.920878 7.522308 30 C 10.613429 9.796981 7.528759 6.552887 6.197236 31 C 14.299127 13.510750 11.216146 10.236596 9.862495 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195345 5.483969 4.174865 2.766702 2.218418 35 H 7.450248 6.917077 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315183 7.001916 5.728461 5.882161 38 H 11.217547 11.003623 8.618952 7.404098 7.349538 39 H 13.432454 13.013854 10.621751 9.482099 9.286615 40 H 12.407601 11.373431 9.224101 8.393346 7.923966 41 H 9.942220 8.981105 6.797807 5.919262 5.502432 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647668 22 C 3.118377 4.179779 4.712356 4.634716 3.879838 23 C 4.785096 5.671175 6.420941 6.698376 6.157610 24 C 4.861557 5.630320 6.081341 6.237292 5.773998 25 C 6.106591 6.701552 6.967107 7.141658 6.827682 26 C 7.154034 7.720938 8.096439 8.395846 8.117451 27 C 8.358962 8.824584 9.067590 9.361516 9.173720 28 C 8.657202 9.038007 9.059157 9.245291 9.129738 29 C 7.821894 8.191446 8.071201 8.128382 8.010750 30 C 6.520614 6.991267 6.967517 7.001164 6.781847 31 C 10.016610 10.325697 10.263525 10.451460 10.405250 32 H 5.662570 6.310547 6.998011 6.627916 5.797521 33 H 5.513413 6.102366 5.985132 4.898266 3.913946 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718500 37 H 5.621056 6.457003 7.293886 7.672465 7.171127 38 H 7.189012 7.816423 8.373386 8.753911 8.425457 39 H 9.205914 9.663661 9.977368 10.338694 10.160380 40 H 8.326080 8.617590 8.320724 8.282733 8.231492 41 H 5.995371 6.455514 6.288887 6.172855 5.936939 42 H 4.304846 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478682 10.911474 33 H 5.010433 6.458293 8.786859 8.609059 9.785828 34 H 2.952025 3.072496 4.321418 4.695981 6.030496 35 H 4.931569 5.375933 6.850080 6.427594 7.134239 36 H 1.084756 2.125643 4.475358 3.908029 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207048 7.351562 43 H 3.058295 4.074052 6.035940 6.088347 7.362422 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643398 12.776006 11.401622 33 H 11.073972 12.194318 12.174842 11.023095 9.775343 34 H 6.935578 8.212508 8.681243 7.985628 6.665603 35 H 8.198871 9.057276 8.981817 8.026104 7.048400 36 H 6.270949 7.330045 7.305116 6.205926 4.916737 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632105 9.740516 9.747867 8.641029 7.374936 43 H 8.488632 9.694620 9.918441 8.981514 7.667499 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071474 5.609847 6.085946 0.000000 35 H 10.100519 8.019546 6.977650 4.187812 0.000000 36 H 8.619193 6.900443 4.881781 3.961066 5.186520 37 H 6.628317 9.737198 9.759496 5.031799 7.667880 38 H 4.579089 11.772760 11.295615 6.810942 8.526404 39 H 2.673641 14.052289 13.176604 8.979857 9.941933 40 H 2.673776 13.254803 11.196080 8.609039 8.220199 41 H 4.593491 10.782645 8.885074 6.286989 6.419703 42 H 11.050435 5.198708 2.576512 4.789809 6.249699 43 H 11.273957 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634292 2.242991 0.000000 39 H 8.333613 4.693493 2.450771 0.000000 40 H 6.514519 6.336643 4.950947 4.298020 0.000000 41 H 4.098025 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476495 8.882448 10.717452 8.887531 43 H 3.194805 6.906398 8.552359 10.579216 9.395711 41 42 43 41 H 0.000000 42 H 6.536425 0.000000 43 H 7.011075 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404232124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000008 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2649 2448. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001007 0.000000067 -0.000000454 2 9 0.000000854 0.000001982 -0.000000380 3 9 0.000001125 -0.000000163 0.000000772 4 8 -0.000000454 -0.000000017 -0.000000258 5 1 -0.000000393 0.000000115 -0.000000153 6 7 0.000000894 -0.000000007 0.000000273 7 7 0.000000193 0.000000072 0.000000116 8 7 0.000000339 -0.000000458 0.000000192 9 7 -0.000000353 -0.000000200 -0.000000088 10 7 -0.000000682 -0.000000652 -0.000000228 11 6 0.000000270 -0.000000021 0.000000316 12 6 0.000000917 -0.000000538 0.000000864 13 6 0.000000292 -0.000000660 0.000000290 14 6 0.000000031 -0.000000345 0.000000066 15 6 0.000000796 0.000000574 0.000000096 16 6 0.000000280 0.000000902 -0.000000214 17 6 0.000000303 0.000001417 -0.000000339 18 6 0.000001355 0.000001161 0.000000182 19 6 0.000001648 0.000000691 0.000000457 20 6 0.000001166 0.000000430 0.000000204 21 6 0.000000132 -0.000000250 0.000000245 22 6 -0.000000244 -0.000000134 -0.000000097 23 6 -0.000001088 0.000000066 -0.000000568 24 6 -0.000000759 -0.000000232 -0.000000277 25 6 -0.000000704 -0.000000231 -0.000000246 26 6 -0.000001129 -0.000000159 -0.000000518 27 6 -0.000001133 -0.000000203 -0.000000442 28 6 -0.000000741 -0.000000441 -0.000000131 29 6 -0.000000269 -0.000000491 0.000000101 30 6 -0.000000274 -0.000000445 0.000000035 31 6 -0.000000639 -0.000000452 -0.000000003 32 1 0.000000199 0.000000357 -0.000000079 33 1 0.000001252 -0.000000606 0.000000834 34 1 -0.000000111 0.000000806 -0.000000405 35 1 0.000001508 0.000001592 0.000000112 36 1 0.000000360 -0.000000545 0.000000400 37 1 -0.000001566 0.000000165 -0.000000829 38 1 -0.000001524 -0.000000012 -0.000000736 39 1 -0.000001499 -0.000000170 -0.000000671 40 1 0.000000096 -0.000000654 0.000000309 41 1 0.000000083 -0.000000480 0.000000241 42 1 0.000000596 -0.000000839 0.000000634 43 1 -0.000000120 -0.000000994 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000079 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 1.55D-11 DEPred=-8.65D-12 R=-1.79D+00 Trust test=-1.79D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.49480965D-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: 0.11108 0.88892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 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=-2.613373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734427 5.275622 7.319850 2 9 0 -1.123709 7.877791 3.771947 3 9 0 3.834771 9.718641 3.963121 4 8 0 3.139274 5.677171 4.877656 5 1 0 3.376043 5.429665 3.957818 6 7 0 5.317177 7.407689 0.969220 7 7 0 4.494000 6.002640 2.518427 8 7 0 4.996589 7.113323 3.109806 9 7 0 2.017303 7.547413 8.471934 10 7 0 -0.449372 9.374771 15.437102 11 6 0 4.706588 6.229369 1.236530 12 6 0 5.477591 7.936965 2.169242 13 6 0 4.934305 7.259642 4.554740 14 6 0 3.530823 6.986902 5.059492 15 6 0 2.381043 8.044356 4.920954 16 6 0 1.044950 7.520000 4.567167 17 6 0 0.091354 8.347391 4.105519 18 6 0 0.283932 9.777853 4.192992 19 6 0 1.559363 10.217596 4.182325 20 6 0 2.589802 9.395661 4.384942 21 6 0 3.040286 7.614705 6.291617 22 6 0 2.291240 6.927542 7.363598 23 6 0 1.091181 5.481710 8.896182 24 6 0 1.333750 6.743507 9.357612 25 6 0 0.942743 7.293561 10.668697 26 6 0 0.246041 6.522708 11.606160 27 6 0 -0.114125 7.052529 12.832171 28 6 0 0.220525 8.374470 13.142551 29 6 0 0.916218 9.154832 12.215207 30 6 0 1.271253 8.614237 10.991310 31 6 0 -0.150220 8.927970 14.412037 32 1 0 4.411139 5.520665 0.476184 33 1 0 5.924901 8.892565 2.399252 34 1 0 0.837906 6.466526 4.696106 35 1 0 -0.579221 10.398169 4.428319 36 1 0 3.647493 8.419842 6.691305 37 1 0 0.581960 4.666750 9.388044 38 1 0 -0.021208 5.496586 11.382679 39 1 0 -0.653637 6.447263 13.551210 40 1 0 1.175412 10.179307 12.456037 41 1 0 1.810083 9.212334 10.267582 42 1 0 5.279398 8.256001 4.811000 43 1 0 5.595632 6.521756 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246698 0.000000 3 F 5.951428 5.292618 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313441 0.981540 0.000000 6 N 7.596861 7.039978 4.062200 4.797272 4.075818 7 N 5.585469 6.053607 4.041088 2.739922 1.910490 8 N 5.634121 6.203297 2.977524 2.938953 2.485960 9 N 2.562880 5.662596 5.324173 4.204219 5.168005 10 N 9.352100 11.780133 12.252525 11.749576 12.726807 11 C 6.837409 6.567952 4.513245 4.002398 3.132935 12 C 6.900927 6.793330 3.015167 4.232009 3.728547 13 C 4.671337 6.139577 2.757838 2.414668 2.476551 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720040 3.692052 2.415368 2.486031 2.958761 16 C 3.617994 2.337407 3.603053 2.806887 3.189797 17 C 4.739976 1.344683 3.989208 4.125056 4.395922 18 C 5.670208 2.401868 3.558765 5.043544 5.340712 19 C 5.856434 3.583570 2.339762 4.857474 5.125916 20 C 5.130309 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874096 3.237228 2.400651 3.214615 22 C 1.743788 5.046266 4.662185 2.909037 3.875535 23 C 1.714952 6.074926 7.057901 4.514581 5.441576 24 C 2.543168 6.206880 6.648839 4.946412 5.920719 25 C 3.989188 7.223345 7.694777 6.401064 7.377734 26 C 4.705632 8.067673 9.028235 7.372822 8.335994 27 C 6.079492 9.153577 10.067869 8.703478 9.673113 28 C 6.767467 9.479550 9.956481 9.170769 10.148325 29 C 6.299385 8.779566 8.771132 8.418774 9.386803 30 C 4.984025 7.641819 7.562194 7.035100 8.002603 31 C 8.196991 10.736018 11.210940 10.596834 11.574255 32 H 7.352591 6.859493 5.487616 4.584222 3.633384 33 H 7.406392 7.252377 2.738016 4.923511 4.573563 34 H 3.017620 2.587214 4.482714 2.439741 2.839417 35 H 6.320949 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095195 5.282463 6.154372 38 H 4.431440 8.050397 9.367186 7.234403 8.165437 39 H 6.775355 9.894512 11.080577 9.497882 10.454999 40 H 7.123134 9.273422 8.911455 9.030938 9.981062 41 H 4.918592 7.251304 6.640929 6.581446 7.521565 42 H 5.267239 6.497881 2.223773 3.351856 3.512670 43 H 4.666095 6.966667 3.798409 2.601149 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149552 0.000000 10 N 15.698474 14.237288 13.665096 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433207 1.453658 4.892456 12.324104 14 C 4.483129 2.890242 2.442484 3.774874 11.368318 15 C 4.964114 3.795435 3.314839 3.603986 10.971355 16 C 5.586568 4.289016 4.231399 4.024106 11.127833 17 C 6.166736 5.234502 5.155163 4.838887 11.390903 18 C 6.429925 5.897549 5.521065 5.127259 11.275204 19 C 5.686895 5.398750 4.754085 5.073493 11.463655 20 C 4.801849 4.315372 3.553542 4.521867 11.462428 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251774 1.377656 6.860268 25 C 10.640890 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045025 9.752157 3.743095 4.826384 27 C 13.052003 11.345061 10.983964 4.878480 3.505833 28 C 13.232554 11.694451 11.182900 5.072188 2.591202 29 C 12.202178 10.805757 10.184572 4.219985 3.506254 30 C 10.875088 9.433785 8.845845 2.835835 4.827424 31 C 14.591539 13.099019 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128933 7.345490 14.520654 34 H 5.902485 4.280712 4.497704 4.100753 11.201963 35 H 7.461624 6.978963 6.604418 5.587447 11.057011 36 H 6.046036 4.896157 4.044031 2.566961 9.704904 37 H 10.040499 8.017500 8.055491 3.346295 7.734353 38 H 11.857099 9.960832 9.809819 4.102908 5.626899 39 H 13.959925 12.182699 11.890820 5.843226 3.488354 40 H 12.521303 11.278904 10.552425 4.848579 3.489119 41 H 10.100296 8.806529 8.111314 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123716 43 H 4.151342 2.778082 2.083249 5.079797 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719885 4.143919 2.696114 1.568245 0.000000 16 C 5.115316 5.056897 3.898079 2.589621 1.478262 17 C 5.832453 5.738395 4.983891 3.819809 2.449376 18 C 6.394709 5.870139 5.300775 4.368356 2.816526 19 C 5.872707 4.960473 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617058 2.687349 23 C 8.502966 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740565 25 C 10.211014 9.655027 7.301657 6.185093 5.972349 26 C 11.292110 10.882310 8.499730 7.339218 7.180921 27 C 12.584743 12.072596 9.697701 8.585132 8.354456 28 C 12.902696 12.175453 9.859668 8.844165 8.507142 29 C 11.977336 11.100033 8.855480 7.920879 7.522300 30 C 10.613428 9.796982 7.528766 6.552888 6.197227 31 C 14.299127 13.510751 11.216150 10.236597 9.862491 32 H 1.080591 3.137240 4.464567 4.891986 5.499662 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195345 5.483969 4.174865 2.766702 2.218418 35 H 7.450247 6.917075 6.345494 5.378436 3.813959 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268307 9.315182 7.001916 5.728460 5.882161 38 H 11.217547 11.003621 8.618946 7.404097 7.349546 39 H 13.432454 13.013853 10.621748 9.482098 9.286620 40 H 12.407601 11.373434 9.224111 8.393347 7.923954 41 H 9.942219 8.981108 6.797818 5.919264 5.502417 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647668 22 C 3.118376 4.179778 4.712356 4.634716 3.879837 23 C 4.785095 5.671175 6.420942 6.698377 6.157610 24 C 4.861554 5.630317 6.081338 6.237290 5.773996 25 C 6.106586 6.701546 6.967101 7.141654 6.827679 26 C 7.154039 7.720946 8.096447 8.395852 8.117454 27 C 8.358964 8.824587 9.067594 9.361519 9.173722 28 C 8.657194 9.037995 9.059145 9.245283 9.129733 29 C 7.821877 8.191422 8.071175 8.128363 8.010739 30 C 6.520597 6.991243 6.967491 7.001146 6.781836 31 C 10.016601 10.325684 10.263512 10.451451 10.405244 32 H 5.662571 6.310547 6.998011 6.627916 5.797521 33 H 5.513412 6.102364 5.985130 4.898263 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404464 3.726551 2.718500 37 H 5.621055 6.457003 7.293886 7.672465 7.171127 38 H 7.189027 7.816445 8.373408 8.753927 8.425467 39 H 9.205922 9.663672 9.977380 10.338703 10.160385 40 H 8.326056 8.617555 8.320686 8.282705 8.231475 41 H 5.995344 6.455476 6.288846 6.172824 5.936921 42 H 4.304846 5.236589 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050967 9.478683 10.911473 33 H 5.010432 6.458292 8.786859 8.609059 9.785828 34 H 2.952025 3.072495 4.321417 4.695978 6.030491 35 H 4.931569 5.375932 6.850080 6.427591 7.134232 36 H 1.084756 2.125643 4.475358 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207049 7.351563 43 H 3.058295 4.074052 6.035940 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247454 13.643398 12.776005 11.401621 33 H 11.073971 12.194317 12.174843 11.023097 9.775345 34 H 6.935582 8.212510 8.681235 7.985612 6.665587 35 H 8.198881 9.057281 8.981803 8.026072 7.048369 36 H 6.270948 7.330044 7.305117 6.205930 4.916742 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632102 9.740515 9.747870 8.641037 7.374944 43 H 8.488628 9.694618 9.918448 8.981528 7.667512 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461625 4.166459 0.000000 34 H 10.071466 5.609847 6.085945 0.000000 35 H 10.100502 8.019545 6.977647 4.187812 0.000000 36 H 8.619195 6.900443 4.881780 3.961066 5.186519 37 H 6.628317 9.737199 9.759495 5.031798 7.667880 38 H 4.579089 11.772762 11.295612 6.810956 8.526430 39 H 2.673642 14.052290 13.176602 8.979863 9.941947 40 H 2.673776 13.254801 11.196083 8.609018 8.220152 41 H 4.593491 10.782643 8.885077 6.286965 6.419654 42 H 11.050439 5.198708 2.576512 4.789809 6.249699 43 H 11.273964 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634289 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514525 6.336644 4.950947 4.298020 0.000000 41 H 4.098033 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476495 8.882442 10.717449 8.887542 43 H 3.194805 6.906399 8.552348 10.579211 9.395730 41 42 43 41 H 0.000000 42 H 6.536437 0.000000 43 H 7.011095 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202526 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406089628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000013 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3046 3003. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3200 1095. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000977 0.000000129 -0.000000501 2 9 0.000000559 0.000001885 -0.000000496 3 9 0.000001357 -0.000000076 0.000000682 4 8 -0.000000416 0.000000016 -0.000000216 5 1 -0.000000380 0.000000043 -0.000000228 6 7 0.000000867 -0.000000132 0.000000535 7 7 0.000000048 -0.000000183 0.000000019 8 7 0.000000407 -0.000000321 0.000000399 9 7 -0.000000249 -0.000000275 -0.000000143 10 7 -0.000000640 -0.000000635 -0.000000140 11 6 0.000000413 0.000000122 0.000000151 12 6 0.000000940 -0.000000425 0.000000457 13 6 0.000000207 -0.000000659 0.000000466 14 6 -0.000000058 -0.000000207 0.000000143 15 6 0.000000521 0.000000352 0.000000120 16 6 0.000000334 0.000000941 -0.000000183 17 6 0.000000887 0.000001351 -0.000000149 18 6 0.000001292 0.000001260 0.000000117 19 6 0.000001451 0.000000819 0.000000373 20 6 0.000001090 0.000000205 0.000000442 21 6 0.000000109 -0.000000249 0.000000151 22 6 -0.000000272 -0.000000084 -0.000000118 23 6 -0.000001131 0.000000014 -0.000000574 24 6 -0.000000774 -0.000000124 -0.000000257 25 6 -0.000000727 -0.000000225 -0.000000248 26 6 -0.000001218 -0.000000130 -0.000000547 27 6 -0.000001212 -0.000000197 -0.000000472 28 6 -0.000000699 -0.000000444 -0.000000155 29 6 -0.000000165 -0.000000525 0.000000134 30 6 -0.000000213 -0.000000461 0.000000063 31 6 -0.000000675 -0.000000472 -0.000000044 32 1 0.000000217 0.000000351 -0.000000018 33 1 0.000001230 -0.000000632 0.000000873 34 1 -0.000000090 0.000000973 -0.000000433 35 1 0.000001530 0.000001571 0.000000095 36 1 0.000000348 -0.000000566 0.000000394 37 1 -0.000001581 0.000000139 -0.000000805 38 1 -0.000001619 0.000000025 -0.000000782 39 1 -0.000001577 -0.000000137 -0.000000701 40 1 0.000000196 -0.000000693 0.000000359 41 1 0.000000158 -0.000000515 0.000000273 42 1 0.000000608 -0.000000819 0.000000618 43 1 -0.000000099 -0.000001010 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000656 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 0.000000070 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -2.00D-11 DEPred=-2.61D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.59486670D-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: 0.35471 0.64529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00016 D91 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D92 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D93 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D94 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D95 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D100 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.627420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734482 5.275602 7.319868 2 9 0 -1.123714 7.877807 3.772010 3 9 0 3.834777 9.718637 3.963119 4 8 0 3.139278 5.677167 4.877649 5 1 0 3.376039 5.429663 3.957809 6 7 0 5.317149 7.407694 0.969201 7 7 0 4.493982 6.002641 2.518409 8 7 0 4.996580 7.113321 3.109788 9 7 0 2.017319 7.547407 8.471934 10 7 0 -0.449438 9.374793 15.437066 11 6 0 4.706559 6.229375 1.236511 12 6 0 5.477577 7.936965 2.169223 13 6 0 4.934310 7.259633 4.554723 14 6 0 3.530832 6.986895 5.059488 15 6 0 2.381056 8.044355 4.920967 16 6 0 1.044956 7.520006 4.567197 17 6 0 0.091356 8.347401 4.105565 18 6 0 0.283941 9.777862 4.193040 19 6 0 1.559375 10.217600 4.182356 20 6 0 2.589813 9.395660 4.384956 21 6 0 3.040312 7.614695 6.291621 22 6 0 2.291270 6.927531 7.363604 23 6 0 1.091227 5.481694 8.896196 24 6 0 1.333772 6.743498 9.357615 25 6 0 0.942748 7.293559 10.668692 26 6 0 0.246034 6.522710 11.606150 27 6 0 -0.114150 7.052537 12.832153 28 6 0 0.220494 8.374480 13.142530 29 6 0 0.916198 9.154838 12.215191 30 6 0 1.271251 8.614237 10.991302 31 6 0 -0.150270 8.927987 14.412008 32 1 0 4.411100 5.520675 0.476165 33 1 0 5.924892 8.892562 2.399233 34 1 0 0.837910 6.466531 4.696137 35 1 0 -0.579205 10.398181 4.428382 36 1 0 3.647526 8.419828 6.691307 37 1 0 0.582016 4.666729 9.388062 38 1 0 -0.021212 5.496587 11.382670 39 1 0 -0.653671 6.447274 13.551187 40 1 0 1.175388 10.179315 12.456020 41 1 0 1.810089 9.212331 10.267578 42 1 0 5.279408 8.255991 4.810983 43 1 0 5.595641 6.521744 5.015331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246718 0.000000 3 F 5.951434 5.292619 0.000000 4 O 2.845898 4.923246 4.201615 0.000000 5 H 3.744581 5.125984 4.313441 0.981540 0.000000 6 N 7.596861 7.039990 4.062196 4.797272 4.075818 7 N 5.585466 6.053616 4.041085 2.739922 1.910490 8 N 5.634116 6.203303 2.977522 2.938953 2.485959 9 N 2.562880 5.662556 5.324172 4.204221 5.168006 10 N 9.352100 11.780032 12.252517 11.749579 12.726809 11 C 6.837408 6.567965 4.513242 4.002398 3.132935 12 C 6.900924 6.793340 3.015164 4.232009 3.728547 13 C 4.671328 6.139579 2.757838 2.414668 2.476551 14 C 3.356295 4.910817 2.959193 1.379046 1.913800 15 C 3.720050 3.692053 2.415368 2.486032 2.958763 16 C 3.618010 2.337407 3.603053 2.806888 3.189802 17 C 4.739995 1.344683 3.989208 4.125057 4.395927 18 C 5.670227 2.401868 3.558765 5.043544 5.340716 19 C 5.856449 3.583570 2.339762 4.857474 5.125918 20 C 5.130320 4.058308 1.353586 3.791022 4.065678 21 C 2.869467 4.874093 3.237232 2.400651 3.214616 22 C 1.743788 5.046255 4.662187 2.909038 3.875535 23 C 1.714952 6.074916 7.057904 4.514581 5.441575 24 C 2.543167 6.206841 6.648839 4.946413 5.920720 25 C 3.989188 7.223285 7.694774 6.401066 7.377735 26 C 4.705632 8.067605 9.028230 7.372823 8.335994 27 C 6.079492 9.153496 10.067864 8.703480 9.673113 28 C 6.767467 9.479464 9.956475 9.170772 10.148326 29 C 6.299385 8.779485 8.771127 8.418777 9.386805 30 C 4.984025 7.641752 7.562190 7.035102 8.002605 31 C 8.196991 10.735923 11.210932 10.596837 11.574256 32 H 7.352592 6.859507 5.487612 4.584221 3.633384 33 H 7.406388 7.252384 2.738014 4.923511 4.573563 34 H 3.017635 2.587214 4.482714 2.439742 2.839424 35 H 6.320969 2.660751 4.490154 6.026353 6.368011 36 H 3.733763 5.619681 3.027371 3.327139 4.060394 37 H 2.444654 6.690335 8.095199 5.282461 6.154371 38 H 4.431440 8.050334 9.367182 7.234404 8.165437 39 H 6.775355 9.894427 11.080570 9.497884 10.454999 40 H 7.123134 9.273340 8.911449 9.030941 9.981064 41 H 4.918593 7.251246 6.640927 6.581448 7.521567 42 H 5.267231 6.497881 2.223773 3.351856 3.512670 43 H 4.666081 6.966669 3.798409 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630583 6.149556 0.000000 10 N 15.698476 14.237293 13.665107 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200647 14.602483 13 C 3.608941 2.433206 1.453658 4.892463 12.324124 14 C 4.483130 2.890242 2.442484 3.774875 11.368321 15 C 4.964115 3.795436 3.314839 3.603974 10.971330 16 C 5.586575 4.289021 4.231402 4.024080 11.127781 17 C 6.166745 5.234509 5.155167 4.838853 11.390825 18 C 6.429932 5.897553 5.521067 5.127228 11.275124 19 C 5.686898 5.398751 4.754086 5.073473 11.463601 20 C 4.801849 4.315372 3.553541 4.521856 11.462400 21 C 5.792668 4.353045 3.768610 2.409317 9.945625 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247503 7.169135 2.303219 7.766135 24 C 9.309884 7.570372 7.251777 1.377656 6.860268 25 C 10.640891 8.983588 8.579223 2.458635 5.385824 26 C 11.817110 10.045027 9.752162 3.743095 4.826384 27 C 13.052003 11.345064 10.983972 4.878480 3.505832 28 C 13.232556 11.694455 11.182908 5.072189 2.591202 29 C 12.202180 10.805761 10.184580 4.219985 3.506254 30 C 10.875089 9.433788 8.845852 2.835835 4.827425 31 C 14.591540 13.099024 12.550827 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588955 16.195913 33 H 2.149227 3.226972 2.128932 7.345493 14.520665 34 H 5.902493 4.280719 4.497708 4.100725 11.201911 35 H 7.461631 6.978968 6.604421 5.587410 11.056911 36 H 6.046036 4.896157 4.044030 2.566969 9.704915 37 H 10.040498 8.017498 8.055489 3.346295 7.734352 38 H 11.857099 9.960833 9.809824 4.102908 5.626898 39 H 13.959925 12.182702 11.890827 5.843226 3.488354 40 H 12.521305 11.278908 10.552434 4.848579 3.489119 41 H 10.100298 8.806533 8.111321 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954380 12.123738 43 H 4.151341 2.778082 2.083250 5.079811 12.381253 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115323 5.056902 3.898079 2.589621 1.478262 17 C 5.832461 5.738402 4.983893 3.819809 2.449376 18 C 6.394715 5.870144 5.300776 4.368356 2.816526 19 C 5.872709 4.960475 4.503156 3.885030 2.437971 20 C 4.941526 3.921281 3.176176 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687347 23 C 8.502965 8.397654 6.064548 4.789325 4.902380 24 C 8.808651 8.382628 6.024785 4.833240 4.740556 25 C 10.211014 9.655031 7.301667 6.185094 5.972333 26 C 11.292109 10.882313 8.499742 7.339220 7.180904 27 C 12.584742 12.072601 9.697716 8.585134 8.354437 28 C 12.902695 12.175460 9.859685 8.844167 8.507121 29 C 11.977336 11.100039 8.855496 7.920882 7.522279 30 C 10.613428 9.796988 7.528779 6.552890 6.197209 31 C 14.299126 13.510758 11.216168 10.236600 9.862468 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431407 34 H 5.195353 5.483975 4.174866 2.766701 2.218418 35 H 7.450254 6.917079 6.345493 5.378435 3.813959 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268306 9.315181 7.001913 5.728459 5.882163 38 H 11.217546 11.003624 8.618956 7.404098 7.349532 39 H 13.432453 13.013858 10.621762 9.482100 9.286600 40 H 12.407601 11.373441 9.224127 8.393351 7.923932 41 H 9.942220 8.981113 6.797831 5.919267 5.502401 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436776 2.723820 2.345198 1.333580 0.000000 21 C 2.638949 3.743266 4.084228 3.662962 2.647670 22 C 3.118368 4.179769 4.712349 4.634713 3.879837 23 C 4.785090 5.671169 6.420938 6.698377 6.157612 24 C 4.861531 5.630287 6.081311 6.237274 5.773988 25 C 6.106552 6.701499 6.967055 7.141625 6.827664 26 C 7.154001 7.720893 8.096397 8.395820 8.117437 27 C 8.358921 8.824525 9.067533 9.361479 9.173701 28 C 8.657148 9.037928 9.059077 9.245237 9.129709 29 C 7.821834 8.191358 8.071110 8.128320 8.010716 30 C 6.520559 6.991189 6.967437 7.001110 6.781817 31 C 10.016551 10.325610 10.263437 10.451400 10.405217 32 H 5.662578 6.310556 6.998017 6.627918 5.797520 33 H 5.513415 6.102369 5.985133 4.898264 3.913943 34 H 1.081343 2.108030 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477771 4.397459 4.404463 3.726553 2.718503 37 H 5.621054 6.457002 7.293887 7.672469 7.171130 38 H 7.188993 7.816398 8.373364 8.753899 8.425452 39 H 9.205877 9.663608 9.977317 10.338662 10.160363 40 H 8.326011 8.617489 8.320617 8.282658 8.231451 41 H 5.995310 6.455428 6.288797 6.172791 5.936903 42 H 4.304845 5.236588 5.258577 4.252262 2.951994 43 H 4.680393 5.870081 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269084 2.794623 29 C 6.478625 5.512678 4.953621 3.762270 2.420067 30 C 5.120124 4.128633 3.772892 2.484454 1.398636 31 C 8.822995 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342325 9.050967 9.478681 10.911471 33 H 5.010432 6.458292 8.786858 8.609061 9.785833 34 H 2.952021 3.072485 4.321408 4.695953 6.030455 35 H 4.931567 5.375925 6.850076 6.427559 7.134177 36 H 1.084756 2.125644 4.475359 3.908035 4.940031 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932173 6.144264 5.894665 4.629258 3.402388 41 H 4.458040 3.726246 4.039197 2.673957 2.143563 42 H 2.759909 4.148451 6.475072 6.207055 7.351575 43 H 3.058294 4.074054 6.035939 6.088360 7.362446 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247450 13.643394 12.776002 11.401618 33 H 11.073976 12.194324 12.174851 11.023105 9.775352 34 H 6.935543 8.212465 8.681189 7.985569 6.665549 35 H 8.198819 9.057206 8.981718 8.025991 7.048302 36 H 6.270956 7.330053 7.305128 6.205940 4.916751 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632115 9.740530 9.747888 8.641055 7.374958 43 H 8.488650 9.694646 9.918478 8.981556 7.667536 31 32 33 34 35 31 C 0.000000 32 H 15.054022 0.000000 33 H 13.461635 4.166458 0.000000 34 H 10.071416 5.609857 6.085949 0.000000 35 H 10.100408 8.019553 6.977650 4.187812 0.000000 36 H 8.619206 6.900443 4.881780 3.961062 5.186517 37 H 6.628317 9.737198 9.759494 5.031793 7.667881 38 H 4.579089 11.772758 11.295617 6.810919 8.526377 39 H 2.673642 14.052285 13.176609 8.979817 9.941870 40 H 2.673776 13.254798 11.196092 8.608974 8.220064 41 H 4.593491 10.782641 8.885084 6.286932 6.419593 42 H 11.050460 5.198708 2.576512 4.789809 6.249696 43 H 11.273998 4.796801 3.545864 4.768746 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333620 4.693493 2.450771 0.000000 40 H 6.514536 6.336643 4.950947 4.298020 0.000000 41 H 4.098043 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476493 8.882452 10.717465 8.887561 43 H 3.194803 6.906395 8.552368 10.579239 9.395760 41 42 43 41 H 0.000000 42 H 6.536451 0.000000 43 H 7.011117 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202539 0.0637676 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4414396103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000036 -0.000019 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1340. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1149 254. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001035 0.000000092 -0.000000570 2 9 0.000000512 0.000001883 -0.000000543 3 9 0.000001493 -0.000000053 0.000000607 4 8 -0.000000427 0.000000017 -0.000000159 5 1 -0.000000386 0.000000102 -0.000000261 6 7 0.000000969 -0.000000116 0.000000432 7 7 0.000000074 0.000000022 0.000000131 8 7 0.000000456 -0.000000489 0.000000345 9 7 -0.000000182 -0.000000246 0.000000170 10 7 -0.000000631 -0.000000510 0.000000157 11 6 0.000000346 -0.000000046 0.000000104 12 6 0.000000798 -0.000000298 0.000000770 13 6 0.000000237 -0.000000655 0.000000286 14 6 0.000000208 -0.000000008 0.000000108 15 6 0.000000188 -0.000000060 0.000000139 16 6 0.000000417 0.000000855 -0.000000166 17 6 0.000001013 0.000001350 -0.000000114 18 6 0.000001292 0.000001351 0.000000069 19 6 0.000001274 0.000000818 0.000000376 20 6 0.000001164 0.000000288 0.000000596 21 6 0.000000106 -0.000000203 0.000000056 22 6 -0.000000459 -0.000000211 -0.000000141 23 6 -0.000001253 0.000000073 -0.000000599 24 6 -0.000000670 -0.000000100 -0.000000351 25 6 -0.000000744 -0.000000251 -0.000000270 26 6 -0.000001219 -0.000000127 -0.000000470 27 6 -0.000001136 -0.000000209 -0.000000481 28 6 -0.000000654 -0.000000349 -0.000000077 29 6 -0.000000264 -0.000000596 0.000000136 30 6 -0.000000251 -0.000000368 0.000000066 31 6 -0.000000671 -0.000000686 -0.000000464 32 1 0.000000230 0.000000309 -0.000000049 33 1 0.000001252 -0.000000651 0.000000824 34 1 -0.000000071 0.000001073 -0.000000447 35 1 0.000001532 0.000001546 0.000000070 36 1 0.000000381 -0.000000528 0.000000401 37 1 -0.000001551 0.000000166 -0.000000818 38 1 -0.000001541 0.000000024 -0.000000758 39 1 -0.000001499 -0.000000156 -0.000000668 40 1 0.000000157 -0.000000682 0.000000339 41 1 0.000000094 -0.000000516 0.000000247 42 1 0.000000602 -0.000000866 0.000000644 43 1 -0.000000152 -0.000000994 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000074 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -5.00D-12 DEPred=-7.63D-12 R= 6.56D-01 Trust test= 6.56D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.26330908D-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: 0.77130 0.22870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 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-0.00001 -0.00001 0.00015 D91 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D92 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140 D94 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D96 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D97 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D100 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.679119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734366 5.275648 7.319831 2 9 0 -1.123709 7.877739 3.771863 3 9 0 3.834743 9.718651 3.963114 4 8 0 3.139279 5.677180 4.877668 5 1 0 3.376062 5.429668 3.957835 6 7 0 5.317215 7.407687 0.969247 7 7 0 4.494033 6.002642 2.518454 8 7 0 4.996602 7.113336 3.109831 9 7 0 2.017281 7.547426 8.471933 10 7 0 -0.449271 9.374739 15.437156 11 6 0 4.706636 6.229362 1.236558 12 6 0 5.477607 7.936975 2.169265 13 6 0 4.934296 7.259667 4.554762 14 6 0 3.530811 6.986917 5.059498 15 6 0 2.381020 8.044355 4.920934 16 6 0 1.044940 7.519981 4.567127 17 6 0 0.091342 8.347356 4.105455 18 6 0 0.283900 9.777822 4.192921 19 6 0 1.559326 10.217580 4.182275 20 6 0 2.589772 9.395659 4.384916 21 6 0 3.040249 7.614725 6.291610 22 6 0 2.291201 6.927561 7.363589 23 6 0 1.091131 5.481732 8.896168 24 6 0 1.333721 6.743521 9.357608 25 6 0 0.942737 7.293567 10.668703 26 6 0 0.245999 6.522727 11.606150 27 6 0 -0.114141 7.052538 12.832173 28 6 0 0.220571 8.374457 13.142580 29 6 0 0.916298 9.154807 12.215252 30 6 0 1.271306 8.614222 10.991343 31 6 0 -0.150145 8.927946 14.412080 32 1 0 4.411205 5.520647 0.476215 33 1 0 5.924904 8.892582 2.399273 34 1 0 0.837906 6.466504 4.696068 35 1 0 -0.579265 10.398127 4.428228 36 1 0 3.647440 8.419872 6.691299 37 1 0 0.581906 4.666773 9.388028 38 1 0 -0.021299 5.496622 11.382647 39 1 0 -0.653680 6.447282 13.551200 40 1 0 1.175540 10.179264 12.456104 41 1 0 1.810163 9.212309 10.267627 42 1 0 5.279376 8.256032 4.811018 43 1 0 5.595625 6.521792 5.015395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246670 0.000000 3 F 5.951421 5.292616 0.000000 4 O 2.845904 4.923244 4.201616 0.000000 5 H 3.744583 5.125970 4.313444 0.981540 0.000000 6 N 7.596862 7.039965 4.062206 4.797272 4.075818 7 N 5.585472 6.053598 4.041093 2.739922 1.910491 8 N 5.634127 6.203290 2.977529 2.938953 2.485961 9 N 2.562880 5.662648 5.324176 4.204217 5.168004 10 N 9.352100 11.780277 12.252538 11.749571 12.726805 11 C 6.837409 6.567940 4.513252 4.002398 3.132936 12 C 6.900930 6.793320 3.015172 4.232009 3.728548 13 C 4.671348 6.139574 2.757838 2.414668 2.476553 14 C 3.356301 4.910816 2.959190 1.379047 1.913800 15 C 3.720027 3.692052 2.415368 2.486030 2.958759 16 C 3.617972 2.337407 3.603053 2.806886 3.189792 17 C 4.739950 1.344683 3.989207 4.125055 4.395916 18 C 5.670184 2.401868 3.558764 5.043544 5.340709 19 C 5.856414 3.583570 2.339762 4.857474 5.125915 20 C 5.130295 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874100 3.237225 2.400650 3.214615 22 C 1.743788 5.046280 4.662182 2.909036 3.875534 23 C 1.714952 6.074938 7.057898 4.514582 5.441576 24 C 2.543167 6.206928 6.648840 4.946411 5.920718 25 C 3.989188 7.223424 7.694782 6.401062 7.377733 26 C 4.705632 8.067726 9.028235 7.372821 8.335993 27 C 6.079492 9.153655 10.067873 8.703476 9.673112 28 C 6.767466 9.479671 9.956491 9.170765 10.148322 29 C 6.299385 8.779712 8.771148 8.418769 9.386800 30 C 4.984024 7.641950 7.562208 7.035095 8.002600 31 C 8.196991 10.736153 11.210952 10.596829 11.574252 32 H 7.352589 6.859479 5.487623 4.584222 3.633384 33 H 7.406397 7.252369 2.738021 4.923511 4.573564 34 H 3.017600 2.587213 4.482713 2.439740 2.839410 35 H 6.320922 2.660751 4.490155 6.026352 6.368003 36 H 3.733772 5.619687 3.027360 3.327138 4.060393 37 H 2.444654 6.690346 8.095191 5.282464 6.154373 38 H 4.431440 8.050407 9.367180 7.234404 8.165438 39 H 6.775356 9.894572 11.080577 9.497881 10.454999 40 H 7.123134 9.273597 8.911476 9.030931 9.981059 41 H 4.918591 7.251457 6.640948 6.581439 7.521561 42 H 5.267250 6.497880 2.223771 3.351856 3.512671 43 H 4.666114 6.966664 3.798409 2.601148 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630579 6.149548 0.000000 10 N 15.698473 14.237280 13.665080 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431583 12 C 1.321332 2.197953 1.339556 7.200641 14.602464 13 C 3.608941 2.433206 1.453658 4.892445 12.324075 14 C 4.483129 2.890242 2.442484 3.774872 11.368313 15 C 4.964113 3.795435 3.314840 3.604003 10.971389 16 C 5.586563 4.289011 4.231395 4.024141 11.127908 17 C 6.166728 5.234496 5.155158 4.838931 11.391014 18 C 6.429920 5.897546 5.521063 5.127301 11.275319 19 C 5.686895 5.398751 4.754086 5.073520 11.463733 20 C 4.801851 4.315374 3.553544 4.521883 11.462470 21 C 5.792667 4.353046 3.768611 2.409316 9.945622 22 C 7.090479 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247505 7.169138 2.303219 7.766135 24 C 9.309884 7.570369 7.251771 1.377656 6.860268 25 C 10.640890 8.983582 8.579211 2.458635 5.385824 26 C 11.817110 10.045023 9.752153 3.743095 4.826384 27 C 13.052003 11.345058 10.983958 4.878479 3.505833 28 C 13.232554 11.694445 11.182887 5.072188 2.591202 29 C 12.202177 10.805749 10.184556 4.219985 3.506254 30 C 10.875087 9.433778 8.845831 2.835835 4.827424 31 C 14.591538 13.099012 12.550803 6.472164 1.157532 32 H 2.150547 2.099981 3.132934 8.588959 16.195925 33 H 2.149227 3.226973 2.128933 7.345486 14.520639 34 H 5.902476 4.280705 4.497699 4.100789 11.202036 35 H 7.461619 6.978960 6.604417 5.587495 11.057157 36 H 6.046036 4.896158 4.044032 2.566952 9.704886 37 H 10.040500 8.017501 8.055493 3.346295 7.734353 38 H 11.857099 9.960833 9.809821 4.102908 5.626899 39 H 13.959925 12.182698 11.890816 5.843226 3.488355 40 H 12.521302 11.278894 10.552405 4.848579 3.489118 41 H 10.100294 8.806520 8.111296 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954361 12.123684 43 H 4.151342 2.778081 2.083249 5.079776 12.381162 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719885 4.143919 2.696115 1.568245 0.000000 16 C 5.115310 5.056892 3.898078 2.589621 1.478262 17 C 5.832444 5.738388 4.983889 3.819809 2.449376 18 C 6.394704 5.870136 5.300775 4.368356 2.816527 19 C 5.872707 4.960473 4.503156 3.885029 2.437971 20 C 4.941528 3.921282 3.176177 2.672574 1.468644 21 C 5.499966 4.799821 2.594248 1.467274 1.580480 22 C 6.622863 6.176819 3.871144 2.617058 2.687352 23 C 8.502967 8.397655 6.064551 4.789328 4.902380 24 C 8.808652 8.382624 6.024772 4.833238 4.740577 25 C 10.211015 9.655023 7.301642 6.185091 5.972369 26 C 11.292111 10.882307 8.499723 7.339218 7.180931 27 C 12.584744 12.072592 9.697688 8.585130 8.354473 28 C 12.902696 12.175445 9.859645 8.844161 8.507172 29 C 11.977337 11.100022 8.855449 7.920874 7.522339 30 C 10.613429 9.796973 7.528738 6.552883 6.197264 31 C 14.299127 13.510741 11.216123 10.236592 9.862524 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195336 5.483962 4.174864 2.766703 2.218418 35 H 7.450242 6.917071 6.345495 5.378437 3.813960 36 H 5.972808 4.902192 2.750794 2.174797 2.208852 37 H 9.268308 9.315184 7.001918 5.728462 5.882159 38 H 11.217548 11.003622 8.618948 7.404099 7.349545 39 H 13.432456 13.013850 10.621739 9.482097 9.286632 40 H 12.407601 11.373420 9.224072 8.393340 7.924002 41 H 9.942219 8.981095 6.797782 5.919257 5.502464 42 H 4.148757 2.668323 1.085122 2.174828 2.908153 43 H 3.892997 3.180743 1.092702 2.117013 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638954 3.743271 4.084231 3.662961 2.647666 22 C 3.118386 4.179789 4.712365 4.634719 3.879838 23 C 4.785101 5.671182 6.420945 6.698376 6.157608 24 C 4.861583 5.630355 6.081372 6.237311 5.774007 25 C 6.106631 6.701609 6.967161 7.141693 6.827700 26 C 7.154067 7.720985 8.096483 8.395873 8.117464 27 C 8.359005 8.824646 9.067650 9.361555 9.173740 28 C 8.657258 9.038090 9.059241 9.245347 9.129767 29 C 7.821958 8.191540 8.071298 8.128449 8.010785 30 C 6.520672 6.991351 6.967602 7.001222 6.781878 31 C 10.016671 10.325788 10.263619 10.451523 10.405283 32 H 5.662564 6.310538 6.998006 6.627916 5.797523 33 H 5.513408 6.102359 5.985128 4.898264 3.913946 34 H 1.081342 2.108029 3.394835 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477775 4.397463 4.404466 3.726550 2.718497 37 H 5.621057 6.457006 7.293885 7.672462 7.171124 38 H 7.189031 7.816450 8.373408 8.753923 8.425462 39 H 9.205952 9.663717 9.977420 10.338727 10.160397 40 H 8.326152 8.617697 8.320839 8.282813 8.231535 41 H 5.995435 6.455606 6.288984 6.172924 5.936977 42 H 4.304846 5.236588 5.258580 4.252264 2.951996 43 H 4.680391 5.870077 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864323 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120121 4.128633 3.772892 2.484454 1.398636 31 C 8.822992 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342325 9.050968 9.478684 10.911477 33 H 5.010433 6.458292 8.786860 8.609056 9.785822 34 H 2.952030 3.072508 4.321428 4.696011 6.030538 35 H 4.931572 5.375942 6.850084 6.427632 7.134305 36 H 1.084756 2.125642 4.475358 3.908024 4.940013 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306987 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726246 4.039196 2.673957 2.143562 42 H 2.759913 4.148451 6.475075 6.207041 7.351548 43 H 3.058296 4.074049 6.035942 6.088333 7.362398 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925961 13.247458 13.643403 12.776012 11.401626 33 H 11.073968 12.194311 12.174832 11.023082 9.775332 34 H 6.935614 8.212553 8.681299 7.985689 6.665659 35 H 8.198924 9.057351 8.981922 8.026225 7.048504 36 H 6.270943 7.330036 7.305103 6.205910 4.916722 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632094 9.740500 9.747844 8.641003 7.374913 43 H 8.488613 9.694593 9.918403 8.981470 7.667460 31 32 33 34 35 31 C 0.000000 32 H 15.054033 0.000000 33 H 13.461612 4.166459 0.000000 34 H 10.071535 5.609837 6.085940 0.000000 35 H 10.100637 8.019539 6.977646 4.187812 0.000000 36 H 8.619179 6.900443 4.881781 3.961070 5.186523 37 H 6.628317 9.737199 9.759497 5.031805 7.667879 38 H 4.579088 11.772762 11.295613 6.810965 8.526431 39 H 2.673641 14.052293 13.176598 8.979897 9.941998 40 H 2.673776 13.254809 11.196064 8.609108 8.220343 41 H 4.593491 10.782649 8.885061 6.287049 6.419822 42 H 11.050410 5.198708 2.576512 4.789810 6.249701 43 H 11.273914 4.796801 3.545866 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634288 2.242991 0.000000 39 H 8.333605 4.693494 2.450771 0.000000 40 H 6.514501 6.336644 4.950947 4.298019 0.000000 41 H 4.098007 4.790011 4.289971 4.949520 2.475314 42 H 2.495099 7.476498 8.882444 10.717439 8.887499 43 H 3.194806 6.906402 8.552351 10.579193 9.395659 41 42 43 41 H 0.000000 42 H 6.536397 0.000000 43 H 7.011030 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202508 0.0637671 0.0616414 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4393632543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000046 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1211 319. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001027 0.000000082 -0.000000467 2 9 0.000000573 0.000001871 -0.000000472 3 9 0.000001380 -0.000000042 0.000000713 4 8 -0.000000454 0.000000067 -0.000000251 5 1 -0.000000338 0.000000063 -0.000000180 6 7 0.000000870 -0.000000002 0.000000384 7 7 0.000000118 -0.000000196 -0.000000016 8 7 0.000000273 -0.000000242 0.000000257 9 7 -0.000000351 -0.000000277 -0.000000219 10 7 -0.000000619 -0.000000785 -0.000000474 11 6 0.000000335 0.000000067 0.000000348 12 6 0.000001051 -0.000000584 0.000000573 13 6 0.000000238 -0.000000679 0.000000528 14 6 -0.000000203 -0.000000431 0.000000059 15 6 0.000000742 0.000000503 0.000000116 16 6 0.000000308 0.000000974 -0.000000166 17 6 0.000000791 0.000001406 -0.000000199 18 6 0.000001347 0.000001187 0.000000196 19 6 0.000001541 0.000000793 0.000000370 20 6 0.000000901 0.000000235 0.000000289 21 6 0.000000129 -0.000000277 0.000000213 22 6 -0.000000132 -0.000000031 -0.000000047 23 6 -0.000001020 0.000000033 -0.000000572 24 6 -0.000000779 -0.000000149 -0.000000234 25 6 -0.000000703 -0.000000222 -0.000000237 26 6 -0.000001123 -0.000000146 -0.000000580 27 6 -0.000001162 -0.000000200 -0.000000442 28 6 -0.000000749 -0.000000541 -0.000000218 29 6 -0.000000191 -0.000000449 0.000000090 30 6 -0.000000265 -0.000000514 0.000000023 31 6 -0.000000706 -0.000000238 0.000000383 32 1 0.000000215 0.000000398 -0.000000044 33 1 0.000001201 -0.000000616 0.000000859 34 1 -0.000000105 0.000000902 -0.000000417 35 1 0.000001535 0.000001603 0.000000114 36 1 0.000000350 -0.000000558 0.000000407 37 1 -0.000001613 0.000000134 -0.000000818 38 1 -0.000001585 -0.000000015 -0.000000752 39 1 -0.000001540 -0.000000166 -0.000000679 40 1 0.000000126 -0.000000656 0.000000328 41 1 0.000000105 -0.000000476 0.000000256 42 1 0.000000592 -0.000000818 0.000000608 43 1 -0.000000057 -0.000001005 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000054 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 3.82D-11 DEPred=-4.68D-11 R=-8.16D-01 Trust test=-8.16D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.82066660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.60527 0.34766 0.04707 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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-0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 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 0.000028 0.000004 NO Predicted change in Energy=-1.585820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734408 5.275631 7.319844 2 9 0 -1.123710 7.877764 3.771916 3 9 0 3.834757 9.718647 3.963120 4 8 0 3.139278 5.677175 4.877661 5 1 0 3.376054 5.429665 3.957826 6 7 0 5.317189 7.407690 0.969230 7 7 0 4.494016 6.002640 2.518438 8 7 0 4.996594 7.113330 3.109815 9 7 0 2.017295 7.547418 8.471934 10 7 0 -0.449332 9.374759 15.437123 11 6 0 4.706609 6.229366 1.236541 12 6 0 5.477594 7.936972 2.169250 13 6 0 4.934301 7.259654 4.554748 14 6 0 3.530818 6.986909 5.059494 15 6 0 2.381033 8.044355 4.920947 16 6 0 1.044946 7.519990 4.567153 17 6 0 0.091347 8.347373 4.105495 18 6 0 0.283916 9.777837 4.192964 19 6 0 1.559345 10.217588 4.182304 20 6 0 2.589787 9.395659 4.384931 21 6 0 3.040272 7.614713 6.291614 22 6 0 2.291227 6.927549 7.363595 23 6 0 1.091166 5.481718 8.896178 24 6 0 1.333740 6.743512 9.357610 25 6 0 0.942740 7.293564 10.668699 26 6 0 0.246012 6.522720 11.606150 27 6 0 -0.114143 7.052537 12.832166 28 6 0 0.220543 8.374465 13.142562 29 6 0 0.916261 9.154818 12.215229 30 6 0 1.271285 8.614228 10.991328 31 6 0 -0.150190 8.927961 14.412054 32 1 0 4.411169 5.520656 0.476197 33 1 0 5.924895 8.892577 2.399258 34 1 0 0.837907 6.466515 4.696094 35 1 0 -0.579242 10.398148 4.428282 36 1 0 3.647472 8.419855 6.691302 37 1 0 0.581946 4.666757 9.388040 38 1 0 -0.021267 5.496609 11.382656 39 1 0 -0.653675 6.447279 13.551196 40 1 0 1.175483 10.179283 12.456072 41 1 0 1.810134 9.212317 10.267608 42 1 0 5.279387 8.256017 4.811005 43 1 0 5.595630 6.521774 5.015371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246688 0.000000 3 F 5.951425 5.292618 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125976 4.313444 0.981540 0.000000 6 N 7.596862 7.039972 4.062205 4.797272 4.075818 7 N 5.585471 6.053606 4.041094 2.739923 1.910491 8 N 5.634123 6.203294 2.977528 2.938952 2.485960 9 N 2.562880 5.662615 5.324172 4.204219 5.168005 10 N 9.352100 11.780188 12.252527 11.749574 12.726807 11 C 6.837409 6.567949 4.513252 4.002398 3.132935 12 C 6.900928 6.793324 3.015169 4.232008 3.728547 13 C 4.671341 6.139575 2.757838 2.414668 2.476552 14 C 3.356299 4.910816 2.959191 1.379047 1.913800 15 C 3.720036 3.692052 2.415368 2.486031 2.958762 16 C 3.617986 2.337407 3.603054 2.806886 3.189797 17 C 4.739968 1.344683 3.989208 4.125055 4.395921 18 C 5.670200 2.401868 3.558765 5.043544 5.340712 19 C 5.856428 3.583570 2.339762 4.857475 5.125917 20 C 5.130304 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874098 3.237226 2.400650 3.214616 22 C 1.743788 5.046272 4.662182 2.909037 3.875535 23 C 1.714952 6.074930 7.057898 4.514582 5.441576 24 C 2.543167 6.206897 6.648838 4.946412 5.920719 25 C 3.989188 7.223374 7.694776 6.401063 7.377734 26 C 4.705632 8.067683 9.028231 7.372822 8.335994 27 C 6.079492 9.153598 10.067867 8.703478 9.673113 28 C 6.767466 9.479596 9.956482 9.170768 10.148324 29 C 6.299385 8.779629 8.771136 8.418772 9.386802 30 C 4.984025 7.641877 7.562198 7.035098 8.002602 31 C 8.196991 10.736070 11.210941 10.596832 11.574254 32 H 7.352591 6.859491 5.487623 4.584222 3.633384 33 H 7.406392 7.252370 2.738016 4.923510 4.573563 34 H 3.017612 2.587213 4.482714 2.439740 2.839417 35 H 6.320941 2.660751 4.490154 6.026352 6.368007 36 H 3.733768 5.619685 3.027361 3.327139 4.060394 37 H 2.444654 6.690343 8.095193 5.282463 6.154373 38 H 4.431440 8.050382 9.367179 7.234405 8.165438 39 H 6.775356 9.894521 11.080572 9.497882 10.454999 40 H 7.123134 9.273503 8.911462 9.030935 9.981061 41 H 4.918592 7.251379 6.640937 6.581443 7.521563 42 H 5.267243 6.497880 2.223771 3.351856 3.512670 43 H 4.666102 6.966666 3.798408 2.601150 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630581 6.149550 0.000000 10 N 15.698473 14.237286 13.665090 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431583 12 C 1.321332 2.197953 1.339556 7.200642 14.602470 13 C 3.608941 2.433206 1.453658 4.892451 12.324093 14 C 4.483129 2.890243 2.442484 3.774873 11.368316 15 C 4.964113 3.795438 3.314840 3.603992 10.971367 16 C 5.586566 4.289017 4.231398 4.024118 11.127861 17 C 6.166732 5.234503 5.155161 4.838903 11.390946 18 C 6.429922 5.897550 5.521063 5.127275 11.275249 19 C 5.686895 5.398753 4.754086 5.073504 11.463685 20 C 4.801850 4.315376 3.553543 4.521872 11.462444 21 C 5.792667 4.353046 3.768610 2.409316 9.945623 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309883 7.570371 7.251773 1.377656 6.860268 25 C 10.640890 8.983585 8.579215 2.458635 5.385824 26 C 11.817110 10.045025 9.752156 3.743095 4.826384 27 C 13.052002 11.345061 10.983963 4.878479 3.505833 28 C 13.232554 11.694449 11.182895 5.072188 2.591202 29 C 12.202177 10.805754 10.184565 4.219985 3.506254 30 C 10.875087 9.433782 8.845838 2.835835 4.827424 31 C 14.591538 13.099017 12.550811 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195922 33 H 2.149227 3.226973 2.128932 7.345487 14.520647 34 H 5.902483 4.280713 4.497702 4.100765 11.201989 35 H 7.461621 6.978964 6.604417 5.587466 11.057069 36 H 6.046036 4.896158 4.044031 2.566958 9.704897 37 H 10.040499 8.017501 8.055492 3.346295 7.734353 38 H 11.857099 9.960834 9.809822 4.102908 5.626899 39 H 13.959924 12.182700 11.890820 5.843226 3.488354 40 H 12.521302 11.278900 10.552415 4.848579 3.489119 41 H 10.100295 8.806525 8.111305 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954367 12.123703 43 H 4.151342 2.778081 2.083249 5.079789 12.381195 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611934 1.516220 0.000000 15 C 4.719887 4.143918 2.696115 1.568245 0.000000 16 C 5.115316 5.056894 3.898078 2.589621 1.478262 17 C 5.832451 5.738390 4.983890 3.819809 2.449376 18 C 6.394708 5.870135 5.300775 4.368356 2.816526 19 C 5.872709 4.960471 4.503156 3.885030 2.437972 20 C 4.941529 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871144 2.617057 2.687350 23 C 8.502967 8.397654 6.064550 4.789326 4.902380 24 C 8.808652 8.382625 6.024777 4.833239 4.740569 25 C 10.211015 9.655025 7.301651 6.185092 5.972355 26 C 11.292111 10.882309 8.499729 7.339218 7.180921 27 C 12.584744 12.072594 9.697698 8.585131 8.354460 28 C 12.902696 12.175449 9.859659 8.844163 8.507153 29 C 11.977337 11.100027 8.855466 7.920877 7.522316 30 C 10.613429 9.796977 7.528753 6.552885 6.197243 31 C 14.299127 13.510746 11.216139 10.236595 9.862503 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195344 5.483966 4.174864 2.766702 2.218417 35 H 7.450246 6.917071 6.345494 5.378436 3.813960 36 H 5.972808 4.902191 2.750793 2.174797 2.208852 37 H 9.268308 9.315182 7.001916 5.728461 5.882160 38 H 11.217548 11.003622 8.618951 7.404098 7.349540 39 H 13.432455 13.013852 10.621747 9.482098 9.286620 40 H 12.407601 11.373426 9.224092 8.393344 7.923975 41 H 9.942220 8.981101 6.797800 5.919261 5.502440 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892996 3.180743 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084231 3.662962 2.647668 22 C 3.118380 4.179783 4.712360 4.634718 3.879838 23 C 4.785097 5.671178 6.420944 6.698378 6.157609 24 C 4.861564 5.630331 6.081351 6.237298 5.774000 25 C 6.106602 6.701569 6.967123 7.141669 6.827686 26 C 7.154043 7.720952 8.096453 8.395855 8.117454 27 C 8.358974 8.824603 9.067609 9.361528 9.173725 28 C 8.657217 9.038031 9.059182 9.245307 9.129745 29 C 7.821911 8.191473 8.071230 8.128402 8.010759 30 C 6.520630 6.991291 6.967542 7.001181 6.781855 31 C 10.016627 10.325724 10.263554 10.451479 10.405258 32 H 5.662571 6.310546 6.998011 6.627918 5.797524 33 H 5.513407 6.102358 5.985124 4.898258 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397462 4.404466 3.726552 2.718499 37 H 5.621056 6.457004 7.293887 7.672465 7.171126 38 H 7.189017 7.816432 8.373394 8.753916 8.425458 39 H 9.205925 9.663678 9.977384 10.338705 10.160384 40 H 8.326099 8.617620 8.320758 8.282756 8.231502 41 H 5.995388 6.455540 6.288915 6.172875 5.936948 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911476 33 H 5.010431 6.458290 8.786858 8.609056 9.785824 34 H 2.952026 3.072499 4.321420 4.695989 6.030506 35 H 4.931572 5.375938 6.850083 6.427608 7.134261 36 H 1.084756 2.125643 4.475358 3.908028 4.940019 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143563 42 H 2.759911 4.148451 6.475073 6.207046 7.351557 43 H 3.058295 4.074051 6.035941 6.088343 7.362415 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247456 13.643401 12.776009 11.401624 33 H 11.073969 12.194314 12.174837 11.023088 9.775337 34 H 6.935587 8.212520 8.681258 7.985644 6.665617 35 H 8.198889 9.057301 8.981850 8.026141 7.048432 36 H 6.270947 7.330042 7.305112 6.205921 4.916733 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082515 42 H 8.632101 9.740511 9.747860 8.641021 7.374929 43 H 8.488626 9.694612 9.918430 8.981502 7.667488 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461618 4.166459 0.000000 34 H 10.071491 5.609847 6.085941 0.000000 35 H 10.100556 8.019545 6.977641 4.187812 0.000000 36 H 8.619189 6.900444 4.881779 3.961067 5.186522 37 H 6.628318 9.737200 9.759495 5.031799 7.667881 38 H 4.579088 11.772762 11.295613 6.810947 8.526414 39 H 2.673641 14.052291 13.176600 8.979867 9.941955 40 H 2.673776 13.254806 11.196072 8.609057 8.220242 41 H 4.593491 10.782647 8.885067 6.287004 6.419738 42 H 11.050427 5.198708 2.576512 4.789809 6.249700 43 H 11.273944 4.796800 3.545866 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634291 2.242991 0.000000 39 H 8.333611 4.693493 2.450771 0.000000 40 H 6.514514 6.336644 4.950947 4.298020 0.000000 41 H 4.098020 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476496 8.882447 10.717448 8.887521 43 H 3.194805 6.906400 8.552357 10.579209 9.395696 41 42 43 41 H 0.000000 42 H 6.536417 0.000000 43 H 7.011062 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202519 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4400986766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000015 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2498 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2333 1819. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000176 -0.000000535 2 9 0.000000536 0.000001882 -0.000000505 3 9 0.000001356 -0.000000067 0.000000653 4 8 -0.000000437 0.000000041 -0.000000185 5 1 -0.000000362 0.000000086 -0.000000233 6 7 0.000000857 -0.000000222 0.000000655 7 7 -0.000000045 -0.000000301 -0.000000014 8 7 0.000000420 -0.000000284 0.000000509 9 7 -0.000000158 -0.000000268 -0.000000121 10 7 -0.000000628 -0.000000599 -0.000000052 11 6 0.000000479 0.000000248 0.000000046 12 6 0.000000959 -0.000000385 0.000000277 13 6 0.000000215 -0.000000646 0.000000546 14 6 -0.000000010 -0.000000236 0.000000096 15 6 0.000000431 0.000000285 0.000000188 16 6 0.000000390 0.000000908 -0.000000182 17 6 0.000000906 0.000001372 -0.000000167 18 6 0.000001193 0.000001225 0.000000096 19 6 0.000001450 0.000000874 0.000000348 20 6 0.000001197 0.000000188 0.000000524 21 6 0.000000082 -0.000000251 0.000000174 22 6 -0.000000332 -0.000000105 -0.000000173 23 6 -0.000001178 -0.000000002 -0.000000594 24 6 -0.000000773 -0.000000135 -0.000000240 25 6 -0.000000728 -0.000000225 -0.000000246 26 6 -0.000001222 -0.000000143 -0.000000479 27 6 -0.000001155 -0.000000130 -0.000000459 28 6 -0.000000693 -0.000000413 -0.000000120 29 6 -0.000000246 -0.000000586 0.000000179 30 6 -0.000000233 -0.000000392 0.000000082 31 6 -0.000000658 -0.000000571 -0.000000250 32 1 0.000000223 0.000000343 0.000000004 33 1 0.000001225 -0.000000632 0.000000883 34 1 -0.000000089 0.000001004 -0.000000440 35 1 0.000001543 0.000001573 0.000000094 36 1 0.000000361 -0.000000566 0.000000382 37 1 -0.000001582 0.000000142 -0.000000802 38 1 -0.000001587 0.000000014 -0.000000777 39 1 -0.000001538 -0.000000149 -0.000000696 40 1 0.000000176 -0.000000694 0.000000340 41 1 0.000000131 -0.000000508 0.000000253 42 1 0.000000601 -0.000000834 0.000000610 43 1 -0.000000091 -0.000001016 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000657 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 0.000000059 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.59D-11 DEPred=-1.59D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.13684075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09715 0.90285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 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-0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.085402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734449 5.275618 7.319858 2 9 0 -1.123716 7.877757 3.771953 3 9 0 3.834751 9.718647 3.963114 4 8 0 3.139286 5.677173 4.877659 5 1 0 3.376059 5.429664 3.957823 6 7 0 5.317174 7.407695 0.969218 7 7 0 4.494011 6.002643 2.518429 8 7 0 4.996589 7.113334 3.109805 9 7 0 2.017303 7.547417 8.471933 10 7 0 -0.449366 9.374770 15.437104 11 6 0 4.706597 6.229370 1.236532 12 6 0 5.477584 7.936977 2.169237 13 6 0 4.934304 7.259657 4.554737 14 6 0 3.530825 6.986907 5.059492 15 6 0 2.381038 8.044353 4.920954 16 6 0 1.044948 7.519986 4.567171 17 6 0 0.091344 8.347368 4.105522 18 6 0 0.283912 9.777832 4.192989 19 6 0 1.559340 10.217584 4.182318 20 6 0 2.589785 9.395657 4.384936 21 6 0 3.040287 7.614710 6.291616 22 6 0 2.291247 6.927544 7.363599 23 6 0 1.091200 5.481707 8.896189 24 6 0 1.333755 6.743508 9.357613 25 6 0 0.942744 7.293564 10.668696 26 6 0 0.245980 6.522733 11.606131 27 6 0 -0.114184 7.052553 12.832143 28 6 0 0.220528 8.374471 13.142551 29 6 0 0.916279 9.154813 12.215233 30 6 0 1.271312 8.614219 10.991336 31 6 0 -0.150215 8.927971 14.412038 32 1 0 4.411154 5.520660 0.476188 33 1 0 5.924884 8.892582 2.399244 34 1 0 0.837912 6.466511 4.696115 35 1 0 -0.579245 10.398142 4.428315 36 1 0 3.647488 8.419852 6.691301 37 1 0 0.581991 4.666742 9.388056 38 1 0 -0.021322 5.496630 11.382627 39 1 0 -0.653744 6.447304 13.551160 40 1 0 1.175520 10.179271 12.456085 41 1 0 1.810187 9.212300 10.267628 42 1 0 5.279389 8.256020 4.810994 43 1 0 5.595638 6.521779 5.015357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246700 0.000000 3 F 5.951429 5.292619 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125981 4.313444 0.981540 0.000000 6 N 7.596862 7.039982 4.062203 4.797272 4.075818 7 N 5.585469 6.053613 4.041092 2.739922 1.910491 8 N 5.634120 6.203299 2.977526 2.938952 2.485960 9 N 2.562880 5.662591 5.324172 4.204220 5.168006 10 N 9.352100 11.780133 12.252524 11.749576 12.726808 11 C 6.837409 6.567959 4.513250 4.002398 3.132935 12 C 6.900926 6.793332 3.015169 4.232009 3.728547 13 C 4.671335 6.139577 2.757837 2.414668 2.476552 14 C 3.356297 4.910816 2.959192 1.379046 1.913801 15 C 3.720042 3.692052 2.415368 2.486032 2.958764 16 C 3.617995 2.337407 3.603054 2.806887 3.189801 17 C 4.739979 1.344683 3.989208 4.125056 4.395925 18 C 5.670212 2.401868 3.558765 5.043544 5.340715 19 C 5.856437 3.583571 2.339762 4.857475 5.125919 20 C 5.130311 4.058307 1.353587 3.791023 4.065680 21 C 2.869468 4.874096 3.237228 2.400651 3.214617 22 C 1.743788 5.046265 4.662184 2.909037 3.875536 23 C 1.714952 6.074923 7.057900 4.514582 5.441576 24 C 2.543167 6.206873 6.648838 4.946413 5.920720 25 C 3.989188 7.223337 7.694775 6.401065 7.377734 26 C 4.705632 8.067621 9.028226 7.372824 8.335995 27 C 6.079492 9.153533 10.067861 8.703480 9.673114 28 C 6.767466 9.479547 9.956479 9.170769 10.148325 29 C 6.299385 8.779603 8.771138 8.418773 9.386803 30 C 4.984024 7.641860 7.562201 7.035098 8.002603 31 C 8.196991 10.736017 11.210938 10.596834 11.574255 32 H 7.352592 6.859502 5.487621 4.584222 3.633384 33 H 7.406391 7.252376 2.738016 4.923510 4.573563 34 H 3.017621 2.587213 4.482714 2.439741 2.839422 35 H 6.320953 2.660751 4.490154 6.026353 6.368011 36 H 3.733766 5.619684 3.027365 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282462 6.154372 38 H 4.431441 8.050304 9.367171 7.234407 8.165439 39 H 6.775356 9.894441 11.080564 9.497884 10.455000 40 H 7.123134 9.273489 8.911467 9.030936 9.981062 41 H 4.918591 7.251384 6.640944 6.581443 7.521564 42 H 5.267238 6.497879 2.223770 3.351856 3.512671 43 H 4.666093 6.966667 3.798408 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149552 0.000000 10 N 15.698475 14.237288 13.665095 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602475 13 C 3.608941 2.433206 1.453658 4.892455 12.324103 14 C 4.483130 2.890243 2.442484 3.774874 11.368317 15 C 4.964116 3.795439 3.314840 3.603984 10.971354 16 C 5.586573 4.289022 4.231401 4.024102 11.127832 17 C 6.166741 5.234507 5.155164 4.838883 11.390903 18 C 6.429929 5.897553 5.521066 5.127257 11.275207 19 C 5.686898 5.398754 4.754086 5.073492 11.463657 20 C 4.801852 4.315376 3.553543 4.521866 11.462429 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402156 5.044617 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579218 2.458635 5.385824 26 C 11.817110 10.045028 9.752162 3.743095 4.826383 27 C 13.052003 11.345064 10.983969 4.878479 3.505832 28 C 13.232555 11.694451 11.182899 5.072188 2.591202 29 C 12.202179 10.805755 10.184567 4.219985 3.506254 30 C 10.875089 9.433783 8.845839 2.835835 4.827424 31 C 14.591539 13.099019 12.550816 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226972 2.128932 7.345489 14.520653 34 H 5.902490 4.280718 4.497706 4.100747 11.201960 35 H 7.461628 6.978968 6.604419 5.587445 11.057016 36 H 6.046036 4.896158 4.044030 2.566962 9.704903 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960837 9.809829 4.102909 5.626898 39 H 13.959925 12.182703 11.890827 5.843226 3.488353 40 H 12.521304 11.278901 10.552416 4.848579 3.489119 41 H 10.100296 8.806525 8.111304 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954372 12.123714 43 H 4.151341 2.778081 2.083249 5.079797 12.381213 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719889 4.143920 2.696114 1.568246 0.000000 16 C 5.115322 5.056899 3.898078 2.589621 1.478262 17 C 5.832459 5.738397 4.983891 3.819809 2.449376 18 C 6.394714 5.870140 5.300775 4.368356 2.816526 19 C 5.872711 4.960474 4.503156 3.885030 2.437972 20 C 4.941530 3.921282 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176819 3.871144 2.617057 2.687349 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382626 6.024780 4.833239 4.740563 25 C 10.211015 9.655028 7.301657 6.185093 5.972346 26 C 11.292110 10.882313 8.499740 7.339220 7.180905 27 C 12.584743 12.072599 9.697709 8.585133 8.354443 28 C 12.902696 12.175453 9.859667 8.844164 8.507141 29 C 11.977337 11.100030 8.855469 7.920877 7.522311 30 C 10.613429 9.796979 7.528754 6.552886 6.197240 31 C 14.299127 13.510750 11.216148 10.236596 9.862490 32 H 1.080591 3.137240 4.464567 4.891987 5.499667 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195351 5.483971 4.174865 2.766701 2.218417 35 H 7.450252 6.917076 6.345494 5.378436 3.813960 36 H 5.972808 4.902191 2.750791 2.174797 2.208852 37 H 9.268307 9.315182 7.001914 5.728460 5.882162 38 H 11.217547 11.003627 8.618965 7.404100 7.349520 39 H 13.432454 13.013857 10.621762 9.482100 9.286600 40 H 12.407602 11.373428 9.224093 8.393344 7.923973 41 H 9.942221 8.981101 6.797796 5.919260 5.502444 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743268 4.084230 3.662963 2.647669 22 C 3.118375 4.179777 4.712357 4.634717 3.879838 23 C 4.785093 5.671174 6.420942 6.698378 6.157610 24 C 4.861549 5.630311 6.081334 6.237288 5.773995 25 C 6.106580 6.701540 6.967096 7.141651 6.827677 26 C 7.154008 7.720903 8.096406 8.395823 8.117436 27 C 8.358938 8.824552 9.067559 9.361495 9.173707 28 C 8.657191 9.037993 9.059145 9.245283 9.129733 29 C 7.821897 8.191453 8.071211 8.128391 8.010754 30 C 6.520620 6.991278 6.967530 7.001176 6.781853 31 C 10.016599 10.325683 10.263513 10.451452 10.405244 32 H 5.662578 6.310555 6.998018 6.627921 5.797525 33 H 5.513412 6.102363 5.985128 4.898261 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397462 4.404466 3.726554 2.718502 37 H 5.621055 6.457004 7.293889 7.672468 7.171128 38 H 7.188973 7.816371 8.373336 8.753876 8.425436 39 H 9.205882 9.663617 9.977324 10.338663 10.160361 40 H 8.326092 8.617611 8.320750 8.282753 8.231503 41 H 5.995392 6.455546 6.288925 6.172885 5.936956 42 H 4.304844 5.236587 5.258577 4.252262 2.951993 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786858 8.609058 9.785828 34 H 2.952023 3.072492 4.321413 4.695972 6.030484 35 H 4.931571 5.375934 6.850081 6.427588 7.134228 36 H 1.084756 2.125643 4.475359 3.908031 4.940024 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759909 4.148450 6.475072 6.207049 7.351564 43 H 3.058293 4.074051 6.035940 6.088349 7.362426 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643399 12.776008 11.401624 33 H 11.073975 12.194320 12.174842 11.023091 9.775339 34 H 6.935551 8.212484 8.681230 7.985628 6.665605 35 H 8.198831 9.057239 8.981803 8.026117 7.048417 36 H 6.270955 7.330050 7.305118 6.205924 4.916735 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632113 9.740524 9.747869 8.641025 7.374931 43 H 8.488648 9.694634 9.918446 8.981508 7.667491 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071462 5.609855 6.085945 0.000000 35 H 10.100505 8.019552 6.977646 4.187812 0.000000 36 H 8.619195 6.900444 4.881779 3.961064 5.186522 37 H 6.628317 9.737199 9.759494 5.031796 7.667883 38 H 4.579088 11.772757 11.295620 6.810902 8.526344 39 H 2.673641 14.052287 13.176607 8.979824 9.941880 40 H 2.673776 13.254807 11.196074 8.609048 8.220231 41 H 4.593491 10.782649 8.885067 6.287005 6.419749 42 H 11.050438 5.198708 2.576512 4.789808 6.249697 43 H 11.273961 4.796800 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634299 2.242992 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514515 6.336643 4.950947 4.298020 0.000000 41 H 4.098019 4.790011 4.289971 4.949520 2.475314 42 H 2.495094 7.476494 8.882462 10.717464 8.887522 43 H 3.194802 6.906397 8.552385 10.579237 9.395697 41 42 43 41 H 0.000000 42 H 6.536412 0.000000 43 H 7.011055 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202525 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4404975781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000043 -0.000028 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2387 1992. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3200 1095. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000983 0.000000084 -0.000000559 2 9 0.000000662 0.000001937 -0.000000449 3 9 0.000001160 -0.000000159 0.000000686 4 8 -0.000000478 -0.000000001 -0.000000143 5 1 -0.000000376 0.000000211 -0.000000214 6 7 0.000000890 -0.000000188 0.000000503 7 7 0.000000047 -0.000000064 0.000000100 8 7 0.000000442 -0.000000499 0.000000364 9 7 -0.000000274 -0.000000222 0.000000078 10 7 -0.000000635 -0.000000567 -0.000000033 11 6 0.000000378 0.000000149 0.000000084 12 6 0.000000846 -0.000000349 0.000000639 13 6 0.000000293 -0.000000671 0.000000336 14 6 0.000000273 -0.000000168 0.000000002 15 6 0.000000383 0.000000262 0.000000135 16 6 0.000000406 0.000000809 -0.000000214 17 6 0.000000630 0.000001425 -0.000000245 18 6 0.000001259 0.000001210 0.000000117 19 6 0.000001617 0.000000677 0.000000420 20 6 0.000001306 0.000000481 0.000000415 21 6 0.000000072 -0.000000244 0.000000206 22 6 -0.000000441 -0.000000193 -0.000000124 23 6 -0.000001236 0.000000067 -0.000000560 24 6 -0.000000668 -0.000000137 -0.000000329 25 6 -0.000000719 -0.000000246 -0.000000254 26 6 -0.000001199 -0.000000133 -0.000000466 27 6 -0.000001158 -0.000000269 -0.000000520 28 6 -0.000000649 -0.000000380 -0.000000159 29 6 -0.000000249 -0.000000566 0.000000064 30 6 -0.000000238 -0.000000372 0.000000066 31 6 -0.000000734 -0.000000559 -0.000000149 32 1 0.000000216 0.000000314 -0.000000038 33 1 0.000001263 -0.000000620 0.000000835 34 1 -0.000000101 0.000000936 -0.000000426 35 1 0.000001488 0.000001592 0.000000101 36 1 0.000000390 -0.000000533 0.000000379 37 1 -0.000001531 0.000000168 -0.000000820 38 1 -0.000001529 0.000000019 -0.000000749 39 1 -0.000001514 -0.000000156 -0.000000657 40 1 0.000000141 -0.000000661 0.000000344 41 1 0.000000100 -0.000000517 0.000000260 42 1 0.000000595 -0.000000868 0.000000638 43 1 -0.000000143 -0.000001000 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000032 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -2.27D-12 DEPred=-5.09D-12 R= 4.47D-01 Trust test= 4.47D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.16898652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68528 0.31472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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-0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.816338D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734404 5.275635 7.319844 2 9 0 -1.123713 7.877743 3.771905 3 9 0 3.834745 9.718649 3.963112 4 8 0 3.139283 5.677177 4.877664 5 1 0 3.376061 5.429667 3.957829 6 7 0 5.317198 7.407692 0.969233 7 7 0 4.494022 6.002644 2.518442 8 7 0 4.996596 7.113336 3.109819 9 7 0 2.017292 7.547422 8.471933 10 7 0 -0.449315 9.374754 15.437132 11 6 0 4.706618 6.229367 1.236546 12 6 0 5.477598 7.936977 2.169253 13 6 0 4.934300 7.259663 4.554751 14 6 0 3.530817 6.986913 5.059495 15 6 0 2.381027 8.044353 4.920943 16 6 0 1.044943 7.519981 4.567147 17 6 0 0.091342 8.347359 4.105486 18 6 0 0.283903 9.777824 4.192952 19 6 0 1.559330 10.217580 4.182294 20 6 0 2.589776 9.395657 4.384925 21 6 0 3.040266 7.614718 6.291613 22 6 0 2.291222 6.927553 7.363594 23 6 0 1.091163 5.481721 8.896178 24 6 0 1.333737 6.743515 9.357610 25 6 0 0.942741 7.293566 10.668700 26 6 0 0.245986 6.522731 11.606140 27 6 0 -0.114165 7.052547 12.832158 28 6 0 0.220551 8.374464 13.142567 29 6 0 0.916294 9.154808 12.215246 30 6 0 1.271314 8.614219 10.991342 31 6 0 -0.150177 8.927958 14.412061 32 1 0 4.411183 5.520655 0.476202 33 1 0 5.924897 8.892583 2.399260 34 1 0 0.837909 6.466505 4.696090 35 1 0 -0.579258 10.398131 4.428267 36 1 0 3.647462 8.419864 6.691300 37 1 0 0.581946 4.666759 9.388042 38 1 0 -0.021318 5.496629 11.382634 39 1 0 -0.653717 6.447296 13.551178 40 1 0 1.175540 10.179265 12.456099 41 1 0 1.810183 9.212302 10.267631 42 1 0 5.279381 8.256028 4.811007 43 1 0 5.595631 6.521787 5.015377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246682 0.000000 3 F 5.951425 5.292617 0.000000 4 O 2.845903 4.923244 4.201615 0.000000 5 H 3.744583 5.125974 4.313442 0.981540 0.000000 6 N 7.596863 7.039975 4.062204 4.797273 4.075819 7 N 5.585471 6.053603 4.041090 2.739923 1.910491 8 N 5.634124 6.203294 2.977527 2.938953 2.485960 9 N 2.562880 5.662622 5.324175 4.204219 5.168005 10 N 9.352100 11.780211 12.252533 11.749573 12.726806 11 C 6.837410 6.567949 4.513249 4.002399 3.132936 12 C 6.900930 6.793328 3.015170 4.232010 3.728547 13 C 4.671342 6.139575 2.757838 2.414668 2.476552 14 C 3.356300 4.910816 2.959191 1.379047 1.913800 15 C 3.720033 3.692053 2.415368 2.486031 2.958760 16 C 3.617981 2.337407 3.603053 2.806886 3.189795 17 C 4.739962 1.344683 3.989207 4.125055 4.395919 18 C 5.670195 2.401868 3.558764 5.043543 5.340710 19 C 5.856423 3.583570 2.339762 4.857474 5.125915 20 C 5.130302 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874098 3.237227 2.400650 3.214615 22 C 1.743788 5.046273 4.662184 2.909037 3.875535 23 C 1.714952 6.074930 7.057899 4.514582 5.441577 24 C 2.543167 6.206903 6.648840 4.946412 5.920719 25 C 3.989188 7.223384 7.694780 6.401063 7.377734 26 C 4.705632 8.067674 9.028231 7.372822 8.335995 27 C 6.079492 9.153596 10.067868 8.703478 9.673113 28 C 6.767466 9.479614 9.956487 9.170767 10.148324 29 C 6.299385 8.779665 8.771145 8.418771 9.386802 30 C 4.984025 7.641912 7.562206 7.035097 8.002602 31 C 8.196991 10.736091 11.210947 10.596832 11.574254 32 H 7.352592 6.859489 5.487620 4.584222 3.633385 33 H 7.406395 7.252376 2.738020 4.923511 4.573564 34 H 3.017608 2.587213 4.482713 2.439740 2.839415 35 H 6.320935 2.660751 4.490154 6.026352 6.368005 36 H 3.733769 5.619686 3.027363 3.327139 4.060393 37 H 2.444654 6.690342 8.095193 5.282464 6.154374 38 H 4.431440 8.050352 9.367176 7.234406 8.165439 39 H 6.775356 9.894506 11.080571 9.497883 10.455000 40 H 7.123134 9.273553 8.911474 9.030934 9.981060 41 H 4.918592 7.251431 6.640949 6.581441 7.521562 42 H 5.267245 6.497880 2.223772 3.351856 3.512670 43 H 4.666105 6.966665 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630580 6.149550 0.000000 10 N 15.698474 14.237284 13.665087 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602469 13 C 3.608941 2.433207 1.453658 4.892450 12.324088 14 C 4.483130 2.890242 2.442484 3.774873 11.368315 15 C 4.964116 3.795436 3.314840 3.603995 10.971373 16 C 5.586569 4.289015 4.231398 4.024124 11.127873 17 C 6.166736 5.234500 5.155161 4.838910 11.390964 18 C 6.429926 5.897547 5.521064 5.127281 11.275268 19 C 5.686897 5.398750 4.754086 5.073508 11.463699 20 C 4.801852 4.315373 3.553543 4.521875 11.462452 21 C 5.792668 4.353046 3.768611 2.409316 9.945623 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247505 7.169138 2.303219 7.766135 24 C 9.309885 7.570371 7.251772 1.377656 6.860268 25 C 10.640891 8.983585 8.579214 2.458635 5.385824 26 C 11.817111 10.045026 9.752158 3.743095 4.826384 27 C 13.052004 11.345061 10.983963 4.878479 3.505833 28 C 13.232555 11.694448 11.182893 5.072188 2.591202 29 C 12.202179 10.805752 10.184561 4.219985 3.506254 30 C 10.875088 9.433780 8.845835 2.835835 4.827424 31 C 14.591539 13.099016 12.550809 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195923 33 H 2.149227 3.226973 2.128933 7.345488 14.520646 34 H 5.902484 4.280710 4.497702 4.100770 11.202001 35 H 7.461624 6.978962 6.604418 5.587472 11.057092 36 H 6.046036 4.896158 4.044031 2.566956 9.704894 37 H 10.040501 8.017501 8.055493 3.346295 7.734353 38 H 11.857100 9.960836 9.809826 4.102908 5.626899 39 H 13.959926 12.182701 11.890822 5.843226 3.488354 40 H 12.521303 11.278897 10.552410 4.848579 3.489118 41 H 10.100296 8.806522 8.111299 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954365 12.123698 43 H 4.151341 2.778082 2.083249 5.079786 12.381186 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143921 2.696115 1.568245 0.000000 16 C 5.115316 5.056897 3.898078 2.589621 1.478262 17 C 5.832451 5.738394 4.983890 3.819809 2.449376 18 C 6.394708 5.870139 5.300775 4.368356 2.816526 19 C 5.872708 4.960474 4.503156 3.885030 2.437971 20 C 4.941528 3.921283 3.176177 2.672574 1.468644 21 C 5.499967 4.799822 2.594247 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617058 2.687350 23 C 8.502968 8.397656 6.064550 4.789327 4.902380 24 C 8.808653 8.382626 6.024775 4.833239 4.740571 25 C 10.211015 9.655025 7.301649 6.185092 5.972358 26 C 11.292111 10.882311 8.499732 7.339219 7.180918 27 C 12.584744 12.072596 9.697698 8.585131 8.354459 28 C 12.902697 12.175449 9.859655 8.844163 8.507158 29 C 11.977338 11.100026 8.855457 7.920875 7.522327 30 C 10.613430 9.796976 7.528745 6.552884 6.197254 31 C 14.299128 13.510745 11.216135 10.236594 9.862508 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195343 5.483968 4.174864 2.766702 2.218418 35 H 7.450246 6.917075 6.345494 5.378436 3.813960 36 H 5.972808 4.902192 2.750793 2.174797 2.208852 37 H 9.268309 9.315184 7.001917 5.728461 5.882160 38 H 11.217548 11.003625 8.618957 7.404100 7.349531 39 H 13.432456 13.013854 10.621751 9.482099 9.286615 40 H 12.407602 11.373424 9.224080 8.393342 7.923990 41 H 9.942220 8.981098 6.797787 5.919259 5.502458 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638952 3.743270 4.084231 3.662962 2.647668 22 C 3.118381 4.179784 4.712361 4.634718 3.879838 23 C 4.785097 5.671178 6.420943 6.698377 6.157609 24 C 4.861568 5.630335 6.081355 6.237301 5.774002 25 C 6.106608 6.701578 6.967132 7.141674 6.827690 26 C 7.154038 7.720945 8.096445 8.395848 8.117451 27 C 8.358973 8.824600 9.067606 9.361526 9.173724 28 C 8.657228 9.038046 9.059197 9.245318 9.129752 29 C 7.821932 8.191503 8.071262 8.128425 8.010773 30 C 6.520651 6.991321 6.967573 7.001204 6.781869 31 C 10.016638 10.325741 10.263571 10.451492 10.405266 32 H 5.662570 6.310545 6.998010 6.627917 5.797523 33 H 5.513412 6.102363 5.985131 4.898265 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477774 4.397463 4.404466 3.726552 2.718499 37 H 5.621056 6.457004 7.293886 7.672464 7.171126 38 H 7.189001 7.816408 8.373370 8.753898 8.425448 39 H 9.205918 9.663667 9.977372 10.338695 10.160379 40 H 8.326128 8.617662 8.320804 8.282791 8.231523 41 H 5.995420 6.455585 6.288965 6.172912 5.936971 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342327 9.050969 9.478685 10.911477 33 H 5.010433 6.458292 8.786860 8.609058 9.785825 34 H 2.952027 3.072501 4.321421 4.695993 6.030513 35 H 4.931571 5.375938 6.850082 6.427612 7.134270 36 H 1.084756 2.125642 4.475358 3.908027 4.940018 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148450 6.475073 6.207045 7.351555 43 H 3.058295 4.074050 6.035941 6.088341 7.362411 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247456 13.643402 12.776011 11.401626 33 H 11.073972 12.194316 12.174837 11.023086 9.775336 34 H 6.935583 8.212520 8.681268 7.985663 6.665637 35 H 8.198878 9.057296 8.981868 8.026180 7.048469 36 H 6.270948 7.330042 7.305110 6.205916 4.916728 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632104 9.740512 9.747856 8.641012 7.374920 43 H 8.488631 9.694613 9.918423 8.981486 7.667473 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461618 4.166459 0.000000 34 H 10.071502 5.609846 6.085945 0.000000 35 H 10.100577 8.019544 6.977648 4.187812 0.000000 36 H 8.619186 6.900443 4.881780 3.961067 5.186523 37 H 6.628317 9.737201 9.759497 5.031800 7.667880 38 H 4.579088 11.772761 11.295617 6.810932 8.526384 39 H 2.673641 14.052291 13.176603 8.979861 9.941939 40 H 2.673776 13.254809 11.196069 8.609083 8.220298 41 H 4.593491 10.782650 8.885064 6.287033 6.419797 42 H 11.050422 5.198708 2.576512 4.789809 6.249700 43 H 11.273936 4.796801 3.545865 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634294 2.242991 0.000000 39 H 8.333612 4.693493 2.450771 0.000000 40 H 6.514507 6.336643 4.950947 4.298020 0.000000 41 H 4.098011 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476496 8.882453 10.717452 8.887508 43 H 3.194804 6.906400 8.552370 10.579216 9.395674 41 42 43 41 H 0.000000 42 H 6.536402 0.000000 43 H 7.011038 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202516 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4398670112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000027 0.000014 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2719 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3000 2913. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000946 0.000000045 -0.000000471 2 9 0.000000694 0.000001936 -0.000000429 3 9 0.000001350 -0.000000093 0.000000701 4 8 -0.000000438 -0.000000004 -0.000000237 5 1 -0.000000392 0.000000041 -0.000000219 6 7 0.000000807 -0.000000096 0.000000472 7 7 0.000000102 -0.000000144 0.000000054 8 7 0.000000410 -0.000000349 0.000000356 9 7 -0.000000403 -0.000000229 -0.000000111 10 7 -0.000000673 -0.000000675 -0.000000287 11 6 0.000000369 0.000000126 0.000000180 12 6 0.000000963 -0.000000471 0.000000542 13 6 0.000000256 -0.000000659 0.000000417 14 6 -0.000000010 -0.000000276 0.000000114 15 6 0.000000655 0.000000406 0.000000092 16 6 0.000000294 0.000000917 -0.000000208 17 6 0.000000644 0.000001425 -0.000000207 18 6 0.000001366 0.000001218 0.000000196 19 6 0.000001469 0.000000767 0.000000426 20 6 0.000001017 0.000000316 0.000000281 21 6 0.000000112 -0.000000258 0.000000174 22 6 -0.000000249 -0.000000106 -0.000000058 23 6 -0.000001094 0.000000061 -0.000000554 24 6 -0.000000743 -0.000000144 -0.000000275 25 6 -0.000000717 -0.000000233 -0.000000247 26 6 -0.000001126 -0.000000131 -0.000000588 27 6 -0.000001219 -0.000000361 -0.000000503 28 6 -0.000000691 -0.000000497 -0.000000284 29 6 -0.000000147 -0.000000413 -0.000000013 30 6 -0.000000246 -0.000000514 0.000000017 31 6 -0.000000735 -0.000000309 0.000000346 32 1 0.000000191 0.000000361 -0.000000030 33 1 0.000001241 -0.000000624 0.000000869 34 1 -0.000000098 0.000000909 -0.000000416 35 1 0.000001542 0.000001570 0.000000100 36 1 0.000000361 -0.000000548 0.000000396 37 1 -0.000001557 0.000000148 -0.000000818 38 1 -0.000001560 0.000000017 -0.000000740 39 1 -0.000001556 -0.000000147 -0.000000657 40 1 0.000000134 -0.000000652 0.000000358 41 1 0.000000123 -0.000000504 0.000000277 42 1 0.000000606 -0.000000817 0.000000624 43 1 -0.000000105 -0.000001011 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000654 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 0.000000064 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 Trust test= 0.00D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-9.54796637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31971 0.68029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.720412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734458 5.275614 7.319861 2 9 0 -1.123715 7.877771 3.771971 3 9 0 3.834758 9.718644 3.963114 4 8 0 3.139284 5.677171 4.877656 5 1 0 3.376053 5.429665 3.957818 6 7 0 5.317167 7.407695 0.969212 7 7 0 4.494001 6.002643 2.518422 8 7 0 4.996586 7.113330 3.109799 9 7 0 2.017309 7.547414 8.471934 10 7 0 -0.449389 9.374778 15.437092 11 6 0 4.706585 6.229372 1.236525 12 6 0 5.477582 7.936973 2.169233 13 6 0 4.934306 7.259650 4.554733 14 6 0 3.530827 6.986904 5.059491 15 6 0 2.381043 8.044353 4.920958 16 6 0 1.044951 7.519991 4.567178 17 6 0 0.091348 8.347377 4.105535 18 6 0 0.283920 9.777840 4.193005 19 6 0 1.559350 10.217588 4.182330 20 6 0 2.589794 9.395658 4.384942 21 6 0 3.040294 7.614705 6.291618 22 6 0 2.291254 6.927540 7.363601 23 6 0 1.091207 5.481704 8.896191 24 6 0 1.333761 6.743505 9.357614 25 6 0 0.942746 7.293563 10.668695 26 6 0 0.245996 6.522726 11.606137 27 6 0 -0.114174 7.052548 12.832146 28 6 0 0.220517 8.374474 13.142545 29 6 0 0.916255 9.154820 12.215221 30 6 0 1.271295 8.614224 10.991326 31 6 0 -0.150232 8.927976 14.412029 32 1 0 4.411138 5.520666 0.476181 33 1 0 5.924888 8.892576 2.399241 34 1 0 0.837912 6.466516 4.696121 35 1 0 -0.579233 10.398152 4.428337 36 1 0 3.647500 8.419845 6.691303 37 1 0 0.581997 4.666739 9.388058 38 1 0 -0.021289 5.496617 11.382639 39 1 0 -0.653724 6.447296 13.551168 40 1 0 1.175482 10.179284 12.456066 41 1 0 1.810160 9.212309 10.267614 42 1 0 5.279395 8.256011 4.810991 43 1 0 5.595639 6.521768 5.015349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246703 0.000000 3 F 5.951431 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125981 4.313441 0.981540 0.000000 6 N 7.596862 7.039986 4.062200 4.797272 4.075818 7 N 5.585469 6.053613 4.041088 2.739922 1.910490 8 N 5.634119 6.203300 2.977524 2.938952 2.485959 9 N 2.562880 5.662580 5.324173 4.204220 5.168006 10 N 9.352100 11.780101 12.252524 11.749577 12.726808 11 C 6.837409 6.567961 4.513245 4.002398 3.132935 12 C 6.900926 6.793336 3.015166 4.232009 3.728547 13 C 4.671334 6.139578 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959193 1.379046 1.913800 15 C 3.720044 3.692053 2.415368 2.486031 2.958762 16 C 3.617998 2.337407 3.603053 2.806887 3.189800 17 C 4.739982 1.344683 3.989208 4.125056 4.395925 18 C 5.670214 2.401868 3.558765 5.043544 5.340714 19 C 5.856439 3.583570 2.339762 4.857474 5.125917 20 C 5.130313 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874095 3.237230 2.400651 3.214616 22 C 1.743788 5.046262 4.662186 2.909038 3.875536 23 C 1.714952 6.074920 7.057902 4.514582 5.441576 24 C 2.543167 6.206863 6.648839 4.946413 5.920720 25 C 3.989188 7.223321 7.694776 6.401065 7.377735 26 C 4.705632 8.067615 9.028228 7.372824 8.335995 27 C 6.079492 9.153520 10.067863 8.703480 9.673114 28 C 6.767466 9.479521 9.956479 9.170770 10.148326 29 C 6.299385 8.779567 8.771136 8.418774 9.386804 30 C 4.984025 7.641828 7.562199 7.035100 8.002604 31 C 8.196991 10.735988 11.210938 10.596835 11.574256 32 H 7.352593 6.859503 5.487616 4.584222 3.633384 33 H 7.406391 7.252381 2.738015 4.923511 4.573563 34 H 3.017624 2.587214 4.482714 2.439741 2.839421 35 H 6.320955 2.660751 4.490154 6.026352 6.368009 36 H 3.733765 5.619683 3.027369 3.327139 4.060394 37 H 2.444654 6.690337 8.095197 5.282463 6.154373 38 H 4.431440 8.050311 9.367175 7.234406 8.165439 39 H 6.775355 9.894435 11.080567 9.497884 10.455000 40 H 7.123134 9.273444 8.911463 9.030938 9.981063 41 H 4.918592 7.251344 6.640941 6.581445 7.521565 42 H 5.267237 6.497880 2.223772 3.351856 3.512670 43 H 4.666091 6.966668 3.798409 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149554 0.000000 10 N 15.698475 14.237290 13.665099 7.611655 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602478 13 C 3.608941 2.433207 1.453658 4.892458 12.324110 14 C 4.483130 2.890242 2.442484 3.774874 11.368319 15 C 4.964116 3.795437 3.314840 3.603982 10.971347 16 C 5.586574 4.289020 4.231401 4.024096 11.127817 17 C 6.166743 5.234507 5.155165 4.838874 11.390879 18 C 6.429931 5.897552 5.521066 5.127247 11.275180 19 C 5.686899 5.398752 4.754086 5.073486 11.463640 20 C 4.801851 4.315374 3.553542 4.521863 11.462420 21 C 5.792668 4.353046 3.768610 2.409317 9.945624 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169136 2.303219 7.766135 24 C 9.309885 7.570372 7.251775 1.377656 6.860268 25 C 10.640891 8.983587 8.579220 2.458635 5.385824 26 C 11.817111 10.045028 9.752162 3.743095 4.826384 27 C 13.052004 11.345064 10.983970 4.878479 3.505833 28 C 13.232556 11.694453 11.182902 5.072188 2.591202 29 C 12.202180 10.805757 10.184571 4.219985 3.506254 30 C 10.875089 9.433785 8.845843 2.835835 4.827425 31 C 14.591540 13.099021 12.550820 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195918 33 H 2.149227 3.226973 2.128932 7.345491 14.520657 34 H 5.902491 4.280717 4.497706 4.100742 11.201946 35 H 7.461630 6.978967 6.604420 5.587433 11.056981 36 H 6.046036 4.896157 4.044030 2.566964 9.704907 37 H 10.040500 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960836 9.809828 4.102908 5.626899 39 H 13.959925 12.182703 11.890828 5.843226 3.488354 40 H 12.521305 11.278903 10.552422 4.848579 3.489119 41 H 10.100297 8.806527 8.111309 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954374 12.123722 43 H 4.151341 2.778082 2.083250 5.079801 12.381226 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611936 1.516220 0.000000 15 C 4.719888 4.143920 2.696114 1.568245 0.000000 16 C 5.115322 5.056900 3.898079 2.589621 1.478262 17 C 5.832459 5.738399 4.983892 3.819809 2.449376 18 C 6.394714 5.870143 5.300775 4.368356 2.816526 19 C 5.872710 4.960475 4.503156 3.885030 2.437971 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594246 1.467274 1.580480 22 C 6.622864 6.176820 3.871145 2.617058 2.687348 23 C 8.502967 8.397655 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024782 4.833239 4.740561 25 C 10.211015 9.655029 7.301660 6.185093 5.972342 26 C 11.292110 10.882313 8.499741 7.339220 7.180905 27 C 12.584743 12.072600 9.697712 8.585133 8.354441 28 C 12.902696 12.175455 9.859673 8.844166 8.507135 29 C 11.977337 11.100033 8.855478 7.920879 7.522302 30 C 10.613429 9.796982 7.528762 6.552887 6.197231 31 C 14.299127 13.510753 11.216155 10.236598 9.862484 32 H 1.080591 3.137240 4.464567 4.891987 5.499666 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195351 5.483972 4.174865 2.766701 2.218418 35 H 7.450253 6.917078 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001914 5.728460 5.882162 38 H 11.217547 11.003626 8.618963 7.404100 7.349523 39 H 13.432454 13.013858 10.621763 9.482100 9.286600 40 H 12.407602 11.373432 9.224104 8.393347 7.923962 41 H 9.942221 8.981105 6.797807 5.919263 5.502432 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084229 3.662962 2.647670 22 C 3.118373 4.179774 4.712353 4.634715 3.879838 23 C 4.785092 5.671171 6.420939 6.698376 6.157610 24 C 4.861544 5.630304 6.081326 6.237283 5.773993 25 C 6.106572 6.701528 6.967083 7.141643 6.827674 26 C 7.154006 7.720900 8.096402 8.395821 8.117436 27 C 8.358933 8.824543 9.067549 9.361489 9.173705 28 C 8.657178 9.037973 9.059123 9.245269 9.129726 29 C 7.821879 8.191425 8.071180 8.128369 8.010743 30 C 6.520602 6.991252 6.967502 7.001156 6.781843 31 C 10.016585 10.325661 10.263489 10.451436 10.405236 32 H 5.662577 6.310555 6.998017 6.627919 5.797523 33 H 5.513414 6.102366 5.985132 4.898264 3.913944 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397461 4.404465 3.726553 2.718502 37 H 5.621054 6.457002 7.293886 7.672467 7.171129 38 H 7.188979 7.816378 8.373342 8.753882 8.425440 39 H 9.205881 9.663613 9.977320 10.338662 10.160361 40 H 8.326069 8.617574 8.320710 8.282725 8.231488 41 H 5.995369 6.455512 6.288887 6.172858 5.936941 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794623 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609060 9.785830 34 H 2.952023 3.072490 4.321412 4.695967 6.030476 35 H 4.931569 5.375929 6.850077 6.427578 7.134211 36 H 1.084756 2.125644 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064184 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039197 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207051 7.351567 43 H 3.058294 4.074053 6.035941 6.088353 7.362433 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643398 12.776007 11.401623 33 H 11.073975 12.194322 12.174845 11.023096 9.775344 34 H 6.935549 8.212479 8.681219 7.985611 6.665590 35 H 8.198826 9.057226 8.981775 8.026078 7.048381 36 H 6.270955 7.330051 7.305121 6.205929 4.916740 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155293 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632114 9.740526 9.747875 8.641034 7.374939 43 H 8.488649 9.694639 9.918456 8.981523 7.667505 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461628 4.166458 0.000000 34 H 10.071449 5.609855 6.085947 0.000000 35 H 10.100473 8.019552 6.977649 4.187812 0.000000 36 H 8.619198 6.900444 4.881779 3.961064 5.186519 37 H 6.628317 9.737200 9.759495 5.031795 7.667880 38 H 4.579089 11.772758 11.295619 6.810908 8.526351 39 H 2.673642 14.052287 13.176608 8.979822 9.941874 40 H 2.673776 13.254804 11.196080 8.609027 8.220180 41 H 4.593491 10.782647 8.885072 6.286985 6.419702 42 H 11.050445 5.198708 2.576512 4.789808 6.249697 43 H 11.273973 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634298 2.242991 0.000000 39 H 8.333620 4.693493 2.450771 0.000000 40 H 6.514522 6.336643 4.950947 4.298020 0.000000 41 H 4.098026 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882459 10.717465 8.887534 43 H 3.194803 6.906397 8.552381 10.579239 9.395716 41 42 43 41 H 0.000000 42 H 6.536424 0.000000 43 H 7.011074 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202530 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407935177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000024 -0.000010 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3309 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3213 1085. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 0.000000123 -0.000000540 2 9 0.000000547 0.000001903 -0.000000510 3 9 0.000001404 -0.000000076 0.000000653 4 8 -0.000000420 -0.000000014 -0.000000186 5 1 -0.000000404 0.000000055 -0.000000258 6 7 0.000000889 -0.000000152 0.000000544 7 7 0.000000022 -0.000000116 0.000000089 8 7 0.000000490 -0.000000408 0.000000414 9 7 -0.000000227 -0.000000244 0.000000010 10 7 -0.000000663 -0.000000545 0.000000050 11 6 0.000000404 0.000000097 0.000000064 12 6 0.000000865 -0.000000332 0.000000539 13 6 0.000000216 -0.000000646 0.000000382 14 6 0.000000126 -0.000000036 0.000000151 15 6 0.000000325 0.000000139 0.000000107 16 6 0.000000402 0.000000888 -0.000000175 17 6 0.000000913 0.000001319 -0.000000123 18 6 0.000001275 0.000001344 0.000000098 19 6 0.000001417 0.000000804 0.000000410 20 6 0.000001138 0.000000244 0.000000475 21 6 0.000000088 -0.000000224 0.000000099 22 6 -0.000000370 -0.000000177 -0.000000127 23 6 -0.000001220 0.000000032 -0.000000585 24 6 -0.000000703 -0.000000109 -0.000000305 25 6 -0.000000742 -0.000000236 -0.000000253 26 6 -0.000001196 -0.000000129 -0.000000498 27 6 -0.000001174 -0.000000264 -0.000000482 28 6 -0.000000661 -0.000000402 -0.000000169 29 6 -0.000000222 -0.000000531 0.000000094 30 6 -0.000000249 -0.000000413 0.000000057 31 6 -0.000000674 -0.000000582 -0.000000235 32 1 0.000000208 0.000000323 -0.000000022 33 1 0.000001252 -0.000000656 0.000000857 34 1 -0.000000083 0.000001031 -0.000000441 35 1 0.000001521 0.000001556 0.000000082 36 1 0.000000363 -0.000000549 0.000000392 37 1 -0.000001554 0.000000152 -0.000000809 38 1 -0.000001550 0.000000025 -0.000000754 39 1 -0.000001523 -0.000000143 -0.000000668 40 1 0.000000154 -0.000000679 0.000000352 41 1 0.000000114 -0.000000515 0.000000259 42 1 0.000000611 -0.000000844 0.000000631 43 1 -0.000000135 -0.000001011 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000030 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 9.09D-13 DEPred=-2.72D-11 R=-3.34D-02 Trust test=-3.34D-02 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.76626677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91748 0.08252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00015 D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 -0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.962188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734432 5.275626 7.319853 2 9 0 -1.123716 7.877740 3.771930 3 9 0 3.834742 9.718649 3.963108 4 8 0 3.139289 5.677175 4.877663 5 1 0 3.376063 5.429666 3.957827 6 7 0 5.317187 7.407695 0.969225 7 7 0 4.494017 6.002647 2.518436 8 7 0 4.996593 7.113338 3.109811 9 7 0 2.017297 7.547421 8.471933 10 7 0 -0.449339 9.374763 15.437119 11 6 0 4.706608 6.229370 1.236539 12 6 0 5.477591 7.936980 2.169244 13 6 0 4.934302 7.259665 4.554744 14 6 0 3.530822 6.986912 5.059494 15 6 0 2.381031 8.044351 4.920948 16 6 0 1.044945 7.519979 4.567159 17 6 0 0.091340 8.347356 4.105504 18 6 0 0.283901 9.777821 4.192970 19 6 0 1.559328 10.217578 4.182304 20 6 0 2.589776 9.395656 4.384928 21 6 0 3.040276 7.614716 6.291614 22 6 0 2.291236 6.927550 7.363597 23 6 0 1.091186 5.481714 8.896185 24 6 0 1.333748 6.743513 9.357612 25 6 0 0.942743 7.293566 10.668698 26 6 0 0.245967 6.522739 11.606128 27 6 0 -0.114191 7.052556 12.832143 28 6 0 0.220540 8.374468 13.142559 29 6 0 0.916304 9.154805 12.215247 30 6 0 1.271331 8.614214 10.991347 31 6 0 -0.150195 8.927965 14.412050 32 1 0 4.411169 5.520659 0.476196 33 1 0 5.924891 8.892585 2.399250 34 1 0 0.837913 6.466503 4.696103 35 1 0 -0.579259 10.398127 4.428291 36 1 0 3.647472 8.419861 6.691299 37 1 0 0.581976 4.666749 9.388052 38 1 0 -0.021351 5.496641 11.382616 39 1 0 -0.653761 6.447311 13.551156 40 1 0 1.175561 10.179258 12.456106 41 1 0 1.810215 9.212291 10.267643 42 1 0 5.279383 8.256030 4.810999 43 1 0 5.595637 6.521790 5.015368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246690 0.000000 3 F 5.951427 5.292617 0.000000 4 O 2.845901 4.923245 4.201615 0.000000 5 H 3.744582 5.125977 4.313442 0.981540 0.000000 6 N 7.596863 7.039981 4.062202 4.797273 4.075819 7 N 5.585470 6.053606 4.041088 2.739922 1.910490 8 N 5.634122 6.203297 2.977525 2.938953 2.485960 9 N 2.562880 5.662606 5.324175 4.204219 5.168005 10 N 9.352100 11.780173 12.252531 11.749574 12.726807 11 C 6.837409 6.567953 4.513246 4.002398 3.132936 12 C 6.900929 6.793333 3.015170 4.232010 3.728548 13 C 4.671339 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720037 3.692052 2.415368 2.486031 2.958761 16 C 3.617988 2.337407 3.603053 2.806887 3.189797 17 C 4.739969 1.344683 3.989207 4.125056 4.395921 18 C 5.670202 2.401868 3.558764 5.043544 5.340712 19 C 5.856429 3.583570 2.339762 4.857474 5.125916 20 C 5.130306 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237228 2.400651 3.214616 22 C 1.743788 5.046269 4.662185 2.909037 3.875535 23 C 1.714952 6.074925 7.057901 4.514582 5.441576 24 C 2.543167 6.206886 6.648840 4.946412 5.920719 25 C 3.989188 7.223359 7.694779 6.401064 7.377734 26 C 4.705632 8.067633 9.028227 7.372823 8.335995 27 C 6.079492 9.153552 10.067864 8.703479 9.673113 28 C 6.767466 9.479581 9.956485 9.170768 10.148324 29 C 6.299385 8.779646 8.771146 8.418771 9.386802 30 C 4.984024 7.641899 7.562208 7.035097 8.002602 31 C 8.196991 10.736054 11.210945 10.596833 11.574254 32 H 7.352591 6.859493 5.487617 4.584222 3.633384 33 H 7.406394 7.252381 2.738021 4.923512 4.573565 34 H 3.017614 2.587213 4.482713 2.439741 2.839417 35 H 6.320943 2.660751 4.490154 6.026352 6.368007 36 H 3.733768 5.619684 3.027366 3.327139 4.060394 37 H 2.444654 6.690341 8.095195 5.282463 6.154373 38 H 4.431440 8.050303 9.367171 7.234407 8.165439 39 H 6.775356 9.894455 11.080566 9.497884 10.455000 40 H 7.123134 9.273541 8.911477 9.030934 9.981061 41 H 4.918591 7.251432 6.640954 6.581441 7.521562 42 H 5.267242 6.497880 2.223772 3.351856 3.512671 43 H 4.666099 6.966667 3.798409 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630580 6.149551 0.000000 10 N 15.698475 14.237285 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602473 13 C 3.608941 2.433207 1.453658 4.892453 12.324095 14 C 4.483130 2.890241 2.442484 3.774874 11.368316 15 C 4.964116 3.795435 3.314840 3.603990 10.971365 16 C 5.586572 4.289016 4.231399 4.024113 11.127854 17 C 6.166740 5.234501 5.155163 4.838895 11.390934 18 C 6.429929 5.897548 5.521065 5.127268 11.275238 19 C 5.686899 5.398750 4.754086 5.073499 11.463679 20 C 4.801852 4.315372 3.553543 4.521871 11.462442 21 C 5.792668 4.353045 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570370 7.251774 1.377656 6.860268 25 C 10.640891 8.983585 8.579217 2.458635 5.385824 26 C 11.817111 10.045027 9.752161 3.743095 4.826384 27 C 13.052004 11.345062 10.983967 4.878479 3.505833 28 C 13.232555 11.694449 11.182896 5.072188 2.591202 29 C 12.202179 10.805752 10.184562 4.219985 3.506254 30 C 10.875089 9.433780 8.845836 2.835835 4.827424 31 C 14.591540 13.099017 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345491 14.520651 34 H 5.902488 4.280712 4.497704 4.100759 11.201982 35 H 7.461628 6.978963 6.604419 5.587457 11.057054 36 H 6.046037 4.896157 4.044031 2.566959 9.704899 37 H 10.040500 8.017500 8.055492 3.346295 7.734353 38 H 11.857100 9.960837 9.809830 4.102908 5.626899 39 H 13.959926 12.182702 11.890827 5.843226 3.488354 40 H 12.521304 11.278897 10.552411 4.848579 3.489118 41 H 10.100297 8.806521 8.111298 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123706 43 H 4.151341 2.778083 2.083249 5.079791 12.381199 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143922 2.696114 1.568245 0.000000 16 C 5.115317 5.056900 3.898078 2.589621 1.478262 17 C 5.832454 5.738398 4.983891 3.819809 2.449376 18 C 6.394710 5.870143 5.300775 4.368356 2.816526 19 C 5.872708 4.960476 4.503156 3.885030 2.437971 20 C 4.941528 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176821 3.871144 2.617058 2.687349 23 C 8.502967 8.397656 6.064550 4.789326 4.902380 24 C 8.808652 8.382627 6.024778 4.833239 4.740567 25 C 10.211015 9.655027 7.301653 6.185092 5.972352 26 C 11.292110 10.882313 8.499739 7.339220 7.180908 27 C 12.584743 12.072599 9.697707 8.585133 8.354448 28 C 12.902696 12.175452 9.859661 8.844164 8.507150 29 C 11.977337 11.100028 8.855461 7.920876 7.522323 30 C 10.613429 9.796978 7.528746 6.552884 6.197251 31 C 14.299127 13.510749 11.216141 10.236595 9.862500 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195346 5.483971 4.174865 2.766702 2.218418 35 H 7.450249 6.917078 6.345494 5.378436 3.813960 36 H 5.972807 4.902193 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728461 5.882161 38 H 11.217547 11.003628 8.618967 7.404101 7.349518 39 H 13.432454 13.013858 10.621760 9.482100 9.286603 40 H 12.407602 11.373425 9.224082 8.393343 7.923989 41 H 9.942220 8.981098 6.797785 5.919258 5.502460 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743268 4.084230 3.662961 2.647669 22 C 3.118377 4.179780 4.712358 4.634717 3.879838 23 C 4.785094 5.671174 6.420941 6.698376 6.157609 24 C 4.861558 5.630322 6.081343 6.237293 5.773998 25 C 6.106594 6.701558 6.967113 7.141662 6.827684 26 C 7.154015 7.720913 8.096414 8.395827 8.117439 27 C 8.358950 8.824566 9.067572 9.361503 9.173712 28 C 8.657210 9.038020 9.059171 9.245301 9.129743 29 C 7.821922 8.191488 8.071247 8.128416 8.010769 30 C 6.520643 6.991310 6.967563 7.001199 6.781867 31 C 10.016620 10.325713 10.263543 10.451473 10.405256 32 H 5.662572 6.310547 6.998012 6.627917 5.797522 33 H 5.513415 6.102368 5.985135 4.898268 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477773 4.397462 4.404466 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672466 7.171127 38 H 7.188973 7.816369 8.373332 8.753872 8.425433 39 H 9.205890 9.663626 9.977332 10.338668 10.160364 40 H 8.326122 8.617654 8.320795 8.282786 8.231522 41 H 5.995421 6.455587 6.288968 6.172917 5.936975 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911475 33 H 5.010434 6.458294 8.786860 8.609060 9.785828 34 H 2.952025 3.072497 4.321417 4.695982 6.030499 35 H 4.931570 5.375934 6.850079 6.427598 7.134247 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207047 7.351560 43 H 3.058294 4.074051 6.035941 6.088345 7.362419 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643400 12.776010 11.401625 33 H 11.073976 12.194321 12.174841 11.023089 9.775338 34 H 6.935561 8.212497 8.681250 7.985652 6.665629 35 H 8.198840 9.057255 8.981835 8.026161 7.048456 36 H 6.270953 7.330047 7.305113 6.205919 4.916730 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632112 9.740521 9.747862 8.641016 7.374922 43 H 8.488645 9.694629 9.918434 8.981492 7.667476 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461623 4.166459 0.000000 34 H 10.071483 5.609848 6.085948 0.000000 35 H 10.100541 8.019546 6.977652 4.187812 0.000000 36 H 8.619190 6.900443 4.881781 3.961066 5.186521 37 H 6.628317 9.737199 9.759497 5.031799 7.667881 38 H 4.579089 11.772757 11.295622 6.810904 8.526339 39 H 2.673641 14.052287 13.176609 8.979834 9.941889 40 H 2.673776 13.254808 11.196071 8.609077 8.220287 41 H 4.593491 10.782650 8.885065 6.287033 6.419800 42 H 11.050430 5.198708 2.576512 4.789809 6.249699 43 H 11.273948 4.796801 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634300 2.242991 0.000000 39 H 8.333618 4.693493 2.450771 0.000000 40 H 6.514508 6.336643 4.950947 4.298020 0.000000 41 H 4.098011 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882463 10.717462 8.887510 43 H 3.194803 6.906398 8.552388 10.579234 9.395677 41 42 43 41 H 0.000000 42 H 6.536400 0.000000 43 H 7.011035 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202521 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4401901806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000004 -0.000008 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2002 760. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001026 0.000000038 -0.000000476 2 9 0.000000850 0.000001980 -0.000000380 3 9 0.000001126 -0.000000174 0.000000750 4 8 -0.000000482 -0.000000042 -0.000000240 5 1 -0.000000383 0.000000161 -0.000000155 6 7 0.000000864 -0.000000060 0.000000346 7 7 0.000000160 -0.000000014 0.000000093 8 7 0.000000358 -0.000000452 0.000000274 9 7 -0.000000356 -0.000000193 -0.000000032 10 7 -0.000000705 -0.000000606 -0.000000116 11 6 0.000000319 0.000000078 0.000000259 12 6 0.000000906 -0.000000512 0.000000721 13 6 0.000000297 -0.000000671 0.000000316 14 6 0.000000102 -0.000000319 0.000000034 15 6 0.000000770 0.000000505 0.000000118 16 6 0.000000261 0.000000887 -0.000000232 17 6 0.000000292 0.000001424 -0.000000344 18 6 0.000001400 0.000001209 0.000000164 19 6 0.000001656 0.000000594 0.000000474 20 6 0.000001156 0.000000557 0.000000212 21 6 0.000000129 -0.000000227 0.000000241 22 6 -0.000000288 -0.000000152 -0.000000057 23 6 -0.000001107 0.000000075 -0.000000571 24 6 -0.000000716 -0.000000218 -0.000000331 25 6 -0.000000693 -0.000000239 -0.000000265 26 6 -0.000001143 -0.000000170 -0.000000470 27 6 -0.000001093 -0.000000101 -0.000000399 28 6 -0.000000742 -0.000000413 -0.000000088 29 6 -0.000000351 -0.000000552 0.000000175 30 6 -0.000000282 -0.000000395 0.000000060 31 6 -0.000000576 -0.000000568 -0.000000273 32 1 0.000000200 0.000000354 -0.000000058 33 1 0.000001255 -0.000000605 0.000000847 34 1 -0.000000113 0.000000785 -0.000000405 35 1 0.000001498 0.000001591 0.000000124 36 1 0.000000372 -0.000000534 0.000000403 37 1 -0.000001560 0.000000168 -0.000000831 38 1 -0.000001503 -0.000000029 -0.000000735 39 1 -0.000001472 -0.000000177 -0.000000678 40 1 0.000000080 -0.000000660 0.000000289 41 1 0.000000067 -0.000000478 0.000000225 42 1 0.000000596 -0.000000840 0.000000636 43 1 -0.000000125 -0.000001002 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000093 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 3.50D-11 DEPred=-7.96D-12 R=-4.40D+00 Trust test=-4.40D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.30012349D-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: 0.06026 0.93974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 0.00000 -0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.175555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734417 5.275629 7.319848 2 9 0 -1.123713 7.877752 3.771921 3 9 0 3.834750 9.718648 3.963114 4 8 0 3.139283 5.677175 4.877662 5 1 0 3.376058 5.429666 3.957827 6 7 0 5.317190 7.407693 0.969228 7 7 0 4.494015 6.002644 2.518437 8 7 0 4.996594 7.113334 3.109814 9 7 0 2.017296 7.547420 8.471934 10 7 0 -0.449334 9.374760 15.437122 11 6 0 4.706608 6.229369 1.236540 12 6 0 5.477594 7.936976 2.169248 13 6 0 4.934302 7.259659 4.554746 14 6 0 3.530820 6.986910 5.059494 15 6 0 2.381032 8.044353 4.920947 16 6 0 1.044946 7.519984 4.567155 17 6 0 0.091344 8.347364 4.105498 18 6 0 0.283909 9.777829 4.192965 19 6 0 1.559337 10.217583 4.182303 20 6 0 2.589782 9.395657 4.384929 21 6 0 3.040273 7.614715 6.291614 22 6 0 2.291230 6.927550 7.363596 23 6 0 1.091173 5.481717 8.896181 24 6 0 1.333743 6.743513 9.357611 25 6 0 0.942742 7.293565 10.668699 26 6 0 0.245992 6.522729 11.606140 27 6 0 -0.114164 7.052546 12.832156 28 6 0 0.220542 8.374466 13.142561 29 6 0 0.916281 9.154812 12.215238 30 6 0 1.271307 8.614221 10.991337 31 6 0 -0.150191 8.927963 14.412053 32 1 0 4.411169 5.520659 0.476196 33 1 0 5.924896 8.892580 2.399256 34 1 0 0.837910 6.466508 4.696097 35 1 0 -0.579250 10.398137 4.428284 36 1 0 3.647471 8.419859 6.691301 37 1 0 0.581958 4.666754 9.388045 38 1 0 -0.021305 5.496624 11.382638 39 1 0 -0.653714 6.447294 13.551178 40 1 0 1.175520 10.179271 12.456088 41 1 0 1.810172 9.212305 10.267625 42 1 0 5.279386 8.256023 4.811003 43 1 0 5.595633 6.521781 5.015370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246688 0.000000 3 F 5.951426 5.292618 0.000000 4 O 2.845902 4.923245 4.201615 0.000000 5 H 3.744583 5.125975 4.313442 0.981540 0.000000 6 N 7.596863 7.039976 4.062203 4.797273 4.075819 7 N 5.585470 6.053604 4.041089 2.739922 1.910491 8 N 5.634123 6.203295 2.977526 2.938953 2.485960 9 N 2.562880 5.662612 5.324174 4.204219 5.168005 10 N 9.352100 11.780184 12.252530 11.749574 12.726807 11 C 6.837410 6.567950 4.513248 4.002399 3.132936 12 C 6.900929 6.793329 3.015169 4.232010 3.728548 13 C 4.671340 6.139576 2.757838 2.414668 2.476552 14 C 3.356299 4.910817 2.959191 1.379047 1.913800 15 C 3.720036 3.692052 2.415368 2.486031 2.958760 16 C 3.617985 2.337407 3.603053 2.806886 3.189795 17 C 4.739967 1.344683 3.989207 4.125055 4.395920 18 C 5.670200 2.401868 3.558765 5.043544 5.340711 19 C 5.856427 3.583570 2.339762 4.857474 5.125915 20 C 5.130305 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874097 3.237227 2.400650 3.214615 22 C 1.743788 5.046271 4.662184 2.909037 3.875535 23 C 1.714952 6.074928 7.057900 4.514582 5.441576 24 C 2.543167 6.206893 6.648839 4.946412 5.920719 25 C 3.989188 7.223369 7.694778 6.401064 7.377734 26 C 4.705632 8.067662 9.028230 7.372822 8.335994 27 C 6.079492 9.153579 10.067866 8.703478 9.673113 28 C 6.767466 9.479592 9.956484 9.170768 10.148324 29 C 6.299385 8.779639 8.771141 8.418771 9.386802 30 C 4.984025 7.641890 7.562203 7.035097 8.002602 31 C 8.196991 10.736065 11.210944 10.596833 11.574254 32 H 7.352592 6.859490 5.487619 4.584222 3.633384 33 H 7.406394 7.252377 2.738020 4.923511 4.573564 34 H 3.017612 2.587213 4.482714 2.439741 2.839416 35 H 6.320940 2.660751 4.490154 6.026352 6.368006 36 H 3.733768 5.619685 3.027363 3.327139 4.060393 37 H 2.444654 6.690342 8.095194 5.282463 6.154373 38 H 4.431440 8.050347 9.367176 7.234406 8.165438 39 H 6.775356 9.894493 11.080570 9.497883 10.455000 40 H 7.123134 9.273523 8.911470 9.030935 9.981061 41 H 4.918592 7.251406 6.640945 6.581442 7.521563 42 H 5.267243 6.497880 2.223772 3.351856 3.512671 43 H 4.666102 6.966666 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630580 6.149551 0.000000 10 N 15.698474 14.237285 13.665090 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602472 13 C 3.608941 2.433207 1.453658 4.892452 12.324094 14 C 4.483130 2.890242 2.442484 3.774873 11.368316 15 C 4.964115 3.795435 3.314840 3.603992 10.971367 16 C 5.586569 4.289015 4.231398 4.024117 11.127859 17 C 6.166736 5.234500 5.155161 4.838901 11.390943 18 C 6.429925 5.897547 5.521064 5.127273 11.275246 19 C 5.686896 5.398750 4.754085 5.073502 11.463684 20 C 4.801851 4.315372 3.553542 4.521872 11.462444 21 C 5.792668 4.353045 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247504 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251773 1.377656 6.860268 25 C 10.640891 8.983585 8.579216 2.458635 5.385824 26 C 11.817111 10.045026 9.752158 3.743095 4.826384 27 C 13.052003 11.345061 10.983965 4.878479 3.505833 28 C 13.232555 11.694449 11.182895 5.072188 2.591202 29 C 12.202178 10.805753 10.184563 4.219985 3.506254 30 C 10.875088 9.433781 8.845837 2.835835 4.827424 31 C 14.591539 13.099017 12.550812 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128933 7.345489 14.520649 34 H 5.902485 4.280711 4.497703 4.100764 11.201988 35 H 7.461624 6.978962 6.604418 5.587463 11.057065 36 H 6.046036 4.896157 4.044031 2.566958 9.704897 37 H 10.040500 8.017501 8.055492 3.346295 7.734353 38 H 11.857100 9.960835 9.809826 4.102908 5.626899 39 H 13.959925 12.182701 11.890823 5.843226 3.488354 40 H 12.521303 11.278898 10.552413 4.848579 3.489118 41 H 10.100296 8.806523 8.111302 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954368 12.123704 43 H 4.151341 2.778082 2.083249 5.079790 12.381197 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143920 2.696115 1.568245 0.000000 16 C 5.115315 5.056897 3.898078 2.589621 1.478262 17 C 5.832451 5.738395 4.983891 3.819809 2.449376 18 C 6.394708 5.870140 5.300775 4.368356 2.816526 19 C 5.872707 4.960474 4.503156 3.885030 2.437971 20 C 4.941527 3.921282 3.176177 2.672574 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617058 2.687350 23 C 8.502967 8.397655 6.064550 4.789327 4.902380 24 C 8.808652 8.382626 6.024777 4.833239 4.740569 25 C 10.211015 9.655026 7.301652 6.185092 5.972355 26 C 11.292111 10.882311 8.499734 7.339219 7.180916 27 C 12.584744 12.072596 9.697702 8.585132 8.354455 28 C 12.902696 12.175451 9.859660 8.844163 8.507152 29 C 11.977337 11.100028 8.855463 7.920876 7.522320 30 C 10.613429 9.796978 7.528750 6.552885 6.197248 31 C 14.299127 13.510747 11.216140 10.236595 9.862502 32 H 1.080591 3.137240 4.464567 4.891986 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195344 5.483969 4.174865 2.766702 2.218418 35 H 7.450246 6.917075 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268308 9.315183 7.001916 5.728461 5.882160 38 H 11.217548 11.003625 8.618958 7.404100 7.349531 39 H 13.432455 13.013855 10.621753 9.482099 9.286613 40 H 12.407601 11.373426 9.224087 8.393343 7.923982 41 H 9.942220 8.981100 6.797793 5.919260 5.502450 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662962 2.647668 22 C 3.118379 4.179781 4.712359 4.634718 3.879838 23 C 4.785096 5.671176 6.420942 6.698376 6.157609 24 C 4.861562 5.630328 6.081348 6.237296 5.773999 25 C 6.106600 6.701566 6.967120 7.141666 6.827686 26 C 7.154032 7.720936 8.096436 8.395843 8.117448 27 C 8.358964 8.824588 9.067593 9.361518 9.173720 28 C 8.657216 9.038028 9.059179 9.245306 9.129745 29 C 7.821918 8.191482 8.071240 8.128410 8.010764 30 C 6.520638 6.991302 6.967553 7.001191 6.781861 31 C 10.016625 10.325721 10.263550 10.451477 10.405258 32 H 5.662570 6.310545 6.998009 6.627916 5.797521 33 H 5.513413 6.102364 5.985131 4.898265 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397462 4.404465 3.726551 2.718499 37 H 5.621056 6.457004 7.293886 7.672465 7.171126 38 H 7.188998 7.816405 8.373367 8.753896 8.425447 39 H 9.205910 9.663656 9.977362 10.338689 10.160375 40 H 8.326112 8.617638 8.320777 8.282772 8.231512 41 H 5.995405 6.455563 6.288941 6.172895 5.936962 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010433 6.458293 8.786860 8.609058 9.785827 34 H 2.952026 3.072499 4.321419 4.695987 6.030505 35 H 4.931571 5.375936 6.850081 6.427604 7.134256 36 H 1.084756 2.125643 4.475359 3.908028 4.940020 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207046 7.351558 43 H 3.058295 4.074051 6.035942 6.088344 7.362417 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925959 13.247455 13.643400 12.776009 11.401624 33 H 11.073973 12.194318 12.174839 11.023089 9.775338 34 H 6.935577 8.212511 8.681256 7.985650 6.665624 35 H 8.198868 9.057281 8.981845 8.026152 7.048445 36 H 6.270950 7.330044 7.305112 6.205920 4.916731 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632106 9.740515 9.747861 8.641018 7.374926 43 H 8.488635 9.694619 9.918432 8.981497 7.667482 31 32 33 34 35 31 C 0.000000 32 H 15.054030 0.000000 33 H 13.461621 4.166459 0.000000 34 H 10.071489 5.609846 6.085945 0.000000 35 H 10.100551 8.019543 6.977649 4.187812 0.000000 36 H 8.619189 6.900443 4.881780 3.961067 5.186521 37 H 6.628317 9.737200 9.759496 5.031799 7.667880 38 H 4.579089 11.772760 11.295618 6.810929 8.526381 39 H 2.673641 14.052289 13.176604 8.979853 9.941926 40 H 2.673776 13.254807 11.196072 8.609068 8.220265 41 H 4.593491 10.782648 8.885066 6.287019 6.419769 42 H 11.050428 5.198708 2.576512 4.789809 6.249700 43 H 11.273946 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634295 2.242991 0.000000 39 H 8.333614 4.693493 2.450771 0.000000 40 H 6.514511 6.336643 4.950947 4.298020 0.000000 41 H 4.098016 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476496 8.882454 10.717454 8.887515 43 H 3.194805 6.906400 8.552371 10.579221 9.395687 41 42 43 41 H 0.000000 42 H 6.536409 0.000000 43 H 7.011050 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202520 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4401361751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1182 235. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000993 0.000000086 -0.000000489 2 9 0.000000576 0.000001889 -0.000000479 3 9 0.000001394 -0.000000073 0.000000661 4 8 -0.000000430 0.000000018 -0.000000239 5 1 -0.000000379 0.000000062 -0.000000207 6 7 0.000000875 -0.000000081 0.000000440 7 7 0.000000098 -0.000000102 0.000000035 8 7 0.000000394 -0.000000339 0.000000345 9 7 -0.000000288 -0.000000254 -0.000000099 10 7 -0.000000679 -0.000000611 -0.000000097 11 6 0.000000355 0.000000053 0.000000205 12 6 0.000000934 -0.000000470 0.000000591 13 6 0.000000229 -0.000000662 0.000000419 14 6 -0.000000047 -0.000000239 0.000000128 15 6 0.000000575 0.000000318 0.000000110 16 6 0.000000313 0.000000951 -0.000000197 17 6 0.000000837 0.000001380 -0.000000166 18 6 0.000001335 0.000001262 0.000000127 19 6 0.000001432 0.000000802 0.000000380 20 6 0.000001027 0.000000256 0.000000449 21 6 0.000000134 -0.000000234 0.000000137 22 6 -0.000000277 -0.000000094 -0.000000090 23 6 -0.000001108 0.000000035 -0.000000578 24 6 -0.000000759 -0.000000139 -0.000000286 25 6 -0.000000714 -0.000000233 -0.000000255 26 6 -0.000001180 -0.000000143 -0.000000523 27 6 -0.000001159 -0.000000136 -0.000000426 28 6 -0.000000725 -0.000000434 -0.000000118 29 6 -0.000000249 -0.000000535 0.000000170 30 6 -0.000000246 -0.000000445 0.000000062 31 6 -0.000000605 -0.000000539 -0.000000205 32 1 0.000000209 0.000000357 -0.000000038 33 1 0.000001235 -0.000000629 0.000000865 34 1 -0.000000094 0.000000941 -0.000000429 35 1 0.000001539 0.000001564 0.000000106 36 1 0.000000357 -0.000000559 0.000000404 37 1 -0.000001578 0.000000146 -0.000000813 38 1 -0.000001577 0.000000002 -0.000000764 39 1 -0.000001534 -0.000000151 -0.000000697 40 1 0.000000150 -0.000000686 0.000000329 41 1 0.000000122 -0.000000499 0.000000253 42 1 0.000000605 -0.000000829 0.000000624 43 1 -0.000000105 -0.000001006 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000022 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.77D-11 DEPred=-3.18D-11 R= 5.58D-01 Trust test= 5.58D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.01166630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78501 0.21499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 -0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 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0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14147 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.521961D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734458 5.275614 7.319861 2 9 0 -1.123715 7.877769 3.771969 3 9 0 3.834757 9.718644 3.963115 4 8 0 3.139285 5.677171 4.877657 5 1 0 3.376054 5.429665 3.957819 6 7 0 5.317167 7.407696 0.969213 7 7 0 4.494002 6.002644 2.518423 8 7 0 4.996587 7.113331 3.109800 9 7 0 2.017308 7.547414 8.471934 10 7 0 -0.449387 9.374777 15.437093 11 6 0 4.706586 6.229372 1.236526 12 6 0 5.477582 7.936974 2.169233 13 6 0 4.934306 7.259651 4.554733 14 6 0 3.530827 6.986904 5.059491 15 6 0 2.381043 8.044352 4.920957 16 6 0 1.044950 7.519990 4.567178 17 6 0 0.091347 8.347375 4.105534 18 6 0 0.283919 9.777839 4.193003 19 6 0 1.559348 10.217588 4.182329 20 6 0 2.589792 9.395658 4.384942 21 6 0 3.040294 7.614706 6.291617 22 6 0 2.291253 6.927540 7.363601 23 6 0 1.091207 5.481704 8.896191 24 6 0 1.333760 6.743506 9.357614 25 6 0 0.942746 7.293563 10.668695 26 6 0 0.245993 6.522727 11.606135 27 6 0 -0.114177 7.052550 12.832145 28 6 0 0.220518 8.374474 13.142545 29 6 0 0.916260 9.154819 12.215223 30 6 0 1.271299 8.614223 10.991328 31 6 0 -0.150231 8.927976 14.412030 32 1 0 4.411139 5.520666 0.476182 33 1 0 5.924887 8.892577 2.399241 34 1 0 0.837912 6.466515 4.696120 35 1 0 -0.579235 10.398150 4.428334 36 1 0 3.647498 8.419846 6.691303 37 1 0 0.581998 4.666739 9.388058 38 1 0 -0.021296 5.496620 11.382637 39 1 0 -0.653729 6.447298 13.551166 40 1 0 1.175489 10.179281 12.456069 41 1 0 1.810166 9.212307 10.267617 42 1 0 5.279394 8.256013 4.810991 43 1 0 5.595639 6.521770 5.015350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246704 0.000000 3 F 5.951430 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125981 4.313442 0.981540 0.000000 6 N 7.596862 7.039984 4.062200 4.797272 4.075818 7 N 5.585469 6.053612 4.041089 2.739922 1.910490 8 N 5.634119 6.203300 2.977524 2.938952 2.485959 9 N 2.562880 5.662582 5.324172 4.204220 5.168006 10 N 9.352100 11.780105 12.252523 11.749576 12.726808 11 C 6.837409 6.567960 4.513246 4.002398 3.132935 12 C 6.900926 6.793334 3.015167 4.232009 3.728547 13 C 4.671334 6.139578 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720044 3.692053 2.415368 2.486031 2.958763 16 C 3.617998 2.337407 3.603053 2.806887 3.189800 17 C 4.739982 1.344683 3.989208 4.125056 4.395925 18 C 5.670214 2.401868 3.558765 5.043544 5.340714 19 C 5.856439 3.583570 2.339762 4.857475 5.125918 20 C 5.130313 4.058308 1.353586 3.791022 4.065679 21 C 2.869468 4.874095 3.237229 2.400651 3.214616 22 C 1.743788 5.046262 4.662185 2.909037 3.875536 23 C 1.714952 6.074921 7.057902 4.514582 5.441576 24 C 2.543167 6.206864 6.648839 4.946413 5.920720 25 C 3.989188 7.223323 7.694775 6.401065 7.377735 26 C 4.705632 8.067614 9.028227 7.372824 8.335995 27 C 6.079492 9.153521 10.067862 8.703480 9.673114 28 C 6.767466 9.479524 9.956478 9.170770 10.148325 29 C 6.299385 8.779573 8.771136 8.418774 9.386804 30 C 4.984025 7.641833 7.562199 7.035099 8.002603 31 C 8.196991 10.735991 11.210937 10.596835 11.574255 32 H 7.352593 6.859502 5.487617 4.584222 3.633384 33 H 7.406391 7.252379 2.738016 4.923511 4.573563 34 H 3.017624 2.587214 4.482714 2.439741 2.839421 35 H 6.320956 2.660751 4.490154 6.026352 6.368010 36 H 3.733765 5.619683 3.027367 3.327139 4.060394 37 H 2.444654 6.690339 8.095196 5.282463 6.154373 38 H 4.431440 8.050308 9.367174 7.234406 8.165439 39 H 6.775355 9.894434 11.080566 9.497884 10.455000 40 H 7.123134 9.273451 8.911463 9.030937 9.981062 41 H 4.918592 7.251351 6.640941 6.581444 7.521565 42 H 5.267237 6.497880 2.223772 3.351856 3.512670 43 H 4.666091 6.966668 3.798409 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149553 0.000000 10 N 15.698475 14.237289 13.665098 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602477 13 C 3.608941 2.433207 1.453658 4.892458 12.324109 14 C 4.483130 2.890242 2.442484 3.774874 11.368318 15 C 4.964116 3.795437 3.314840 3.603982 10.971348 16 C 5.586573 4.289020 4.231400 4.024096 11.127818 17 C 6.166742 5.234507 5.155165 4.838875 11.390882 18 C 6.429929 5.897552 5.521066 5.127248 11.275183 19 C 5.686898 5.398753 4.754086 5.073486 11.463641 20 C 4.801851 4.315374 3.553542 4.521863 11.462421 21 C 5.792668 4.353046 3.768610 2.409317 9.945624 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251775 1.377656 6.860268 25 C 10.640891 8.983587 8.579220 2.458635 5.385824 26 C 11.817111 10.045028 9.752162 3.743095 4.826383 27 C 13.052003 11.345064 10.983970 4.878479 3.505832 28 C 13.232555 11.694452 11.182902 5.072188 2.591202 29 C 12.202179 10.805757 10.184570 4.219985 3.506254 30 C 10.875089 9.433784 8.845843 2.835835 4.827424 31 C 14.591539 13.099021 12.550819 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345491 14.520656 34 H 5.902490 4.280717 4.497706 4.100742 11.201948 35 H 7.461629 6.978967 6.604420 5.587435 11.056985 36 H 6.046036 4.896157 4.044030 2.566964 9.704906 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960836 9.809828 4.102908 5.626898 39 H 13.959925 12.182703 11.890828 5.843226 3.488354 40 H 12.521304 11.278903 10.552421 4.848579 3.489119 41 H 10.100297 8.806527 8.111308 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954374 12.123721 43 H 4.151341 2.778082 2.083250 5.079801 12.381225 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719888 4.143920 2.696114 1.568245 0.000000 16 C 5.115321 5.056900 3.898079 2.589621 1.478262 17 C 5.832458 5.738398 4.983892 3.819809 2.449376 18 C 6.394713 5.870142 5.300775 4.368356 2.816526 19 C 5.872710 4.960474 4.503156 3.885030 2.437971 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687348 23 C 8.502967 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024782 4.833239 4.740561 25 C 10.211015 9.655029 7.301660 6.185093 5.972343 26 C 11.292110 10.882313 8.499741 7.339220 7.180904 27 C 12.584743 12.072600 9.697712 8.585133 8.354441 28 C 12.902696 12.175455 9.859672 8.844165 8.507136 29 C 11.977337 11.100032 8.855476 7.920879 7.522303 30 C 10.613429 9.796981 7.528761 6.552887 6.197232 31 C 14.299127 13.510752 11.216154 10.236597 9.862484 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195350 5.483972 4.174865 2.766701 2.218417 35 H 7.450252 6.917077 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001914 5.728460 5.882162 38 H 11.217547 11.003627 8.618964 7.404100 7.349522 39 H 13.432454 13.013858 10.621763 9.482100 9.286599 40 H 12.407602 11.373431 9.224102 8.393346 7.923963 41 H 9.942220 8.981104 6.797805 5.919262 5.502434 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084229 3.662962 2.647669 22 C 3.118373 4.179775 4.712354 4.634716 3.879837 23 C 4.785092 5.671172 6.420939 6.698377 6.157610 24 C 4.861545 5.630305 6.081327 6.237284 5.773993 25 C 6.106573 6.701529 6.967085 7.141644 6.827674 26 C 7.154005 7.720899 8.096401 8.395820 8.117436 27 C 8.358933 8.824543 9.067549 9.361489 9.173704 28 C 8.657180 9.037975 9.059125 9.245270 9.129726 29 C 7.821881 8.191429 8.071185 8.128372 8.010744 30 C 6.520605 6.991256 6.967506 7.001159 6.781844 31 C 10.016586 10.325663 10.263491 10.451437 10.405236 32 H 5.662576 6.310554 6.998016 6.627919 5.797523 33 H 5.513413 6.102365 5.985131 4.898263 3.913943 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397461 4.404465 3.726553 2.718502 37 H 5.621055 6.457003 7.293887 7.672467 7.171129 38 H 7.188977 7.816375 8.373340 8.753880 8.425439 39 H 9.205880 9.663612 9.977318 10.338660 10.160360 40 H 8.326072 8.617580 8.320716 8.282729 8.231490 41 H 5.995373 6.455518 6.288894 6.172862 5.936944 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609059 9.785829 34 H 2.952023 3.072491 4.321413 4.695968 6.030477 35 H 4.931569 5.375930 6.850078 6.427579 7.134213 36 H 1.084756 2.125643 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143563 42 H 2.759910 4.148451 6.475072 6.207051 7.351567 43 H 3.058294 4.074052 6.035941 6.088353 7.362432 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643397 12.776007 11.401623 33 H 11.073975 12.194322 12.174845 11.023095 9.775343 34 H 6.935549 8.212479 8.681220 7.985614 6.665592 35 H 8.198825 9.057226 8.981778 8.026083 7.048387 36 H 6.270955 7.330051 7.305120 6.205928 4.916739 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632114 9.740526 9.747875 8.641033 7.374938 43 H 8.488650 9.694639 9.918455 8.981521 7.667503 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461627 4.166458 0.000000 34 H 10.071451 5.609854 6.085947 0.000000 35 H 10.100477 8.019551 6.977648 4.187812 0.000000 36 H 8.619197 6.900443 4.881779 3.961064 5.186520 37 H 6.628317 9.737200 9.759495 5.031796 7.667881 38 H 4.579088 11.772758 11.295620 6.810906 8.526348 39 H 2.673641 14.052286 13.176608 8.979822 9.941872 40 H 2.673776 13.254804 11.196079 8.609031 8.220188 41 H 4.593491 10.782647 8.885071 6.286989 6.419710 42 H 11.050444 5.198708 2.576512 4.789808 6.249697 43 H 11.273972 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634299 2.242991 0.000000 39 H 8.333620 4.693493 2.450771 0.000000 40 H 6.514521 6.336643 4.950947 4.298020 0.000000 41 H 4.098025 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882460 10.717465 8.887532 43 H 3.194803 6.906397 8.552382 10.579240 9.395713 41 42 43 41 H 0.000000 42 H 6.536422 0.000000 43 H 7.011070 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202529 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407802726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000022 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1155 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3106 2923. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001022 0.000000141 -0.000000559 2 9 0.000000649 0.000001921 -0.000000501 3 9 0.000001249 -0.000000118 0.000000710 4 8 -0.000000430 -0.000000017 -0.000000175 5 1 -0.000000390 0.000000106 -0.000000235 6 7 0.000000909 -0.000000207 0.000000570 7 7 0.000000014 -0.000000114 0.000000089 8 7 0.000000445 -0.000000428 0.000000438 9 7 -0.000000163 -0.000000262 0.000000043 10 7 -0.000000564 -0.000000628 -0.000000115 11 6 0.000000446 0.000000146 0.000000046 12 6 0.000000844 -0.000000334 0.000000501 13 6 0.000000237 -0.000000644 0.000000370 14 6 0.000000150 -0.000000133 0.000000117 15 6 0.000000388 0.000000291 0.000000160 16 6 0.000000372 0.000000866 -0.000000184 17 6 0.000000723 0.000001344 -0.000000195 18 6 0.000001265 0.000001271 0.000000062 19 6 0.000001537 0.000000734 0.000000421 20 6 0.000001251 0.000000336 0.000000446 21 6 0.000000090 -0.000000219 0.000000148 22 6 -0.000000405 -0.000000173 -0.000000160 23 6 -0.000001237 0.000000065 -0.000000586 24 6 -0.000000725 -0.000000140 -0.000000274 25 6 -0.000000746 -0.000000232 -0.000000245 26 6 -0.000001190 -0.000000117 -0.000000552 27 6 -0.000001203 -0.000000450 -0.000000554 28 6 -0.000000611 -0.000000445 -0.000000263 29 6 -0.000000111 -0.000000453 -0.000000051 30 6 -0.000000244 -0.000000445 0.000000022 31 6 -0.000000853 -0.000000381 0.000000231 32 1 0.000000223 0.000000315 -0.000000019 33 1 0.000001251 -0.000000635 0.000000858 34 1 -0.000000089 0.000000965 -0.000000433 35 1 0.000001497 0.000001579 0.000000076 36 1 0.000000362 -0.000000550 0.000000386 37 1 -0.000001558 0.000000168 -0.000000820 38 1 -0.000001554 0.000000041 -0.000000749 39 1 -0.000001526 -0.000000150 -0.000000631 40 1 0.000000157 -0.000000654 0.000000376 41 1 0.000000094 -0.000000514 0.000000268 42 1 0.000000603 -0.000000841 0.000000630 43 1 -0.000000135 -0.000001006 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000656 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 0.000000069 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 Trust test= 0.00D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.19857040D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22284 0.62221 0.15495 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 0.00000 -0.00000 2.86524 R19 2.05058 0.00000 -0.00000 0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 0.00000 2.05729 R31 2.52010 0.00000 0.00000 -0.00000 0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 -0.00000 0.00000 2.57993 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 -0.00000 0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 0.00000 2.64304 R39 2.61407 0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 -0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 -0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 -0.00000 0.00000 2.70924 R45 2.61590 0.00000 -0.00000 0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79679 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-0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D111 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.000018 0.000004 NO Predicted change in Energy=-2.196346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734428 5.275626 7.319851 2 9 0 -1.123714 7.877754 3.771931 3 9 0 3.834750 9.718647 3.963114 4 8 0 3.139284 5.677174 4.877661 5 1 0 3.376058 5.429666 3.957825 6 7 0 5.317184 7.407694 0.969225 7 7 0 4.494014 6.002644 2.518434 8 7 0 4.996592 7.113334 3.109811 9 7 0 2.017298 7.547419 8.471934 10 7 0 -0.449345 9.374764 15.437115 11 6 0 4.706604 6.229369 1.236537 12 6 0 5.477590 7.936976 2.169244 13 6 0 4.934302 7.259658 4.554743 14 6 0 3.530822 6.986909 5.059494 15 6 0 2.381034 8.044353 4.920949 16 6 0 1.044947 7.519985 4.567160 17 6 0 0.091344 8.347365 4.105506 18 6 0 0.283910 9.777830 4.192973 19 6 0 1.559338 10.217583 4.182308 20 6 0 2.589783 9.395657 4.384932 21 6 0 3.040278 7.614713 6.291615 22 6 0 2.291236 6.927548 7.363597 23 6 0 1.091182 5.481713 8.896184 24 6 0 1.333747 6.743511 9.357612 25 6 0 0.942743 7.293565 10.668698 26 6 0 0.245988 6.522730 11.606137 27 6 0 -0.114171 7.052548 12.832152 28 6 0 0.220537 8.374468 13.142558 29 6 0 0.916280 9.154812 12.215236 30 6 0 1.271309 8.614221 10.991337 31 6 0 -0.150200 8.927966 14.412048 32 1 0 4.411164 5.520660 0.476194 33 1 0 5.924891 8.892581 2.399252 34 1 0 0.837910 6.466509 4.696103 35 1 0 -0.579248 10.398139 4.428295 36 1 0 3.647477 8.419856 6.691301 37 1 0 0.581969 4.666750 9.388049 38 1 0 -0.021310 5.496626 11.382634 39 1 0 -0.653724 6.447297 13.551172 40 1 0 1.175520 10.179271 12.456087 41 1 0 1.810177 9.212303 10.267626 42 1 0 5.279387 8.256022 4.811000 43 1 0 5.595635 6.521780 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246692 0.000000 3 F 5.951427 5.292618 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744583 5.125977 4.313443 0.981540 0.000000 6 N 7.596862 7.039977 4.062203 4.797272 4.075819 7 N 5.585470 6.053607 4.041090 2.739922 1.910491 8 N 5.634122 6.203296 2.977526 2.938953 2.485960 9 N 2.562880 5.662605 5.324173 4.204219 5.168005 10 N 9.352100 11.780167 12.252528 11.749575 12.726807 11 C 6.837409 6.567952 4.513248 4.002399 3.132936 12 C 6.900928 6.793329 3.015169 4.232009 3.728547 13 C 4.671339 6.139576 2.757838 2.414668 2.476552 14 C 3.356298 4.910816 2.959192 1.379047 1.913800 15 C 3.720038 3.692052 2.415368 2.486031 2.958761 16 C 3.617989 2.337407 3.603053 2.806886 3.189797 17 C 4.739971 1.344683 3.989208 4.125055 4.395922 18 C 5.670204 2.401868 3.558765 5.043544 5.340712 19 C 5.856431 3.583570 2.339762 4.857474 5.125916 20 C 5.130307 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874097 3.237227 2.400651 3.214616 22 C 1.743788 5.046269 4.662184 2.909037 3.875535 23 C 1.714952 6.074927 7.057900 4.514582 5.441576 24 C 2.543167 6.206887 6.648839 4.946412 5.920719 25 C 3.989188 7.223359 7.694777 6.401064 7.377734 26 C 4.705632 8.067649 9.028228 7.372823 8.335995 27 C 6.079492 9.153564 10.067864 8.703479 9.673113 28 C 6.767466 9.479577 9.956482 9.170768 10.148324 29 C 6.299385 8.779627 8.771140 8.418772 9.386803 30 C 4.984024 7.641880 7.562202 7.035098 8.002602 31 C 8.196991 10.736049 11.210942 10.596833 11.574254 32 H 7.352592 6.859493 5.487620 4.584222 3.633384 33 H 7.406393 7.252376 2.738018 4.923511 4.573563 34 H 3.017615 2.587213 4.482714 2.439740 2.839418 35 H 6.320945 2.660751 4.490154 6.026352 6.368007 36 H 3.733767 5.619684 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095194 5.282463 6.154373 38 H 4.431440 8.050333 9.367174 7.234406 8.165439 39 H 6.775356 9.894475 11.080568 9.497884 10.455000 40 H 7.123134 9.273512 8.911468 9.030935 9.981061 41 H 4.918592 7.251399 6.640945 6.581442 7.521563 42 H 5.267241 6.497880 2.223771 3.351856 3.512670 43 H 4.666099 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630581 6.149551 0.000000 10 N 15.698474 14.237286 13.665092 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602472 13 C 3.608941 2.433207 1.453658 4.892453 12.324097 14 C 4.483130 2.890242 2.442484 3.774873 11.368316 15 C 4.964115 3.795437 3.314840 3.603989 10.971363 16 C 5.586570 4.289017 4.231399 4.024112 11.127850 17 C 6.166737 5.234502 5.155162 4.838895 11.390929 18 C 6.429926 5.897549 5.521064 5.127268 11.275232 19 C 5.686896 5.398751 4.754086 5.073499 11.463675 20 C 4.801851 4.315374 3.553542 4.521870 11.462439 21 C 5.792667 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251773 1.377656 6.860268 25 C 10.640890 8.983585 8.579217 2.458635 5.385824 26 C 11.817110 10.045027 9.752160 3.743095 4.826384 27 C 13.052003 11.345062 10.983966 4.878479 3.505833 28 C 13.232555 11.694450 11.182896 5.072188 2.591202 29 C 12.202178 10.805754 10.184565 4.219985 3.506254 30 C 10.875088 9.433782 8.845838 2.835835 4.827424 31 C 14.591539 13.099018 12.550813 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195921 33 H 2.149227 3.226973 2.128932 7.345489 14.520650 34 H 5.902486 4.280713 4.497704 4.100758 11.201979 35 H 7.461624 6.978964 6.604418 5.587457 11.057048 36 H 6.046036 4.896157 4.044031 2.566960 9.704899 37 H 10.040500 8.017501 8.055492 3.346295 7.734353 38 H 11.857099 9.960836 9.809827 4.102908 5.626899 39 H 13.959925 12.182702 11.890824 5.843226 3.488354 40 H 12.521303 11.278899 10.552414 4.848579 3.489119 41 H 10.100296 8.806524 8.111302 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123708 43 H 4.151341 2.778082 2.083249 5.079792 12.381203 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115317 5.056897 3.898078 2.589621 1.478262 17 C 5.832453 5.738395 4.983891 3.819809 2.449376 18 C 6.394709 5.870139 5.300775 4.368356 2.816526 19 C 5.872708 4.960473 4.503156 3.885030 2.437971 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617057 2.687349 23 C 8.502967 8.397655 6.064550 4.789326 4.902380 24 C 8.808652 8.382626 6.024778 4.833239 4.740567 25 C 10.211015 9.655026 7.301653 6.185092 5.972352 26 C 11.292110 10.882311 8.499736 7.339219 7.180912 27 C 12.584743 12.072597 9.697704 8.585132 8.354451 28 C 12.902696 12.175451 9.859662 8.844164 8.507148 29 C 11.977337 11.100028 8.855465 7.920877 7.522317 30 C 10.613429 9.796978 7.528751 6.552885 6.197245 31 C 14.299127 13.510748 11.216143 10.236595 9.862498 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054632 4.431408 34 H 5.195346 5.483969 4.174865 2.766702 2.218418 35 H 7.450248 6.917075 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001916 5.728461 5.882161 38 H 11.217548 11.003625 8.618960 7.404100 7.349527 39 H 13.432455 13.013856 10.621756 9.482099 9.286608 40 H 12.407602 11.373427 9.224089 8.393344 7.923979 41 H 9.942220 8.981100 6.797794 5.919260 5.502448 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638952 3.743269 4.084230 3.662962 2.647668 22 C 3.118378 4.179780 4.712358 4.634718 3.879838 23 C 4.785095 5.671176 6.420942 6.698377 6.157610 24 C 4.861558 5.630323 6.081344 6.237294 5.773998 25 C 6.106593 6.701557 6.967112 7.141662 6.827683 26 C 7.154024 7.720925 8.096426 8.395836 8.117444 27 C 8.358956 8.824576 9.067582 9.361510 9.173715 28 C 8.657208 9.038016 9.059167 9.245298 9.129741 29 C 7.821911 8.191473 8.071230 8.128403 8.010761 30 C 6.520632 6.991294 6.967546 7.001186 6.781858 31 C 10.016616 10.325708 10.263538 10.451469 10.405253 32 H 5.662572 6.310548 6.998012 6.627917 5.797523 33 H 5.513411 6.102363 5.985129 4.898263 3.913944 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397462 4.404466 3.726552 2.718500 37 H 5.621056 6.457004 7.293887 7.672466 7.171127 38 H 7.188990 7.816394 8.373356 8.753890 8.425443 39 H 9.205901 9.663643 9.977349 10.338680 10.160370 40 H 8.326105 8.617629 8.320768 8.282765 8.231509 41 H 5.995401 6.455558 6.288936 6.172892 5.936960 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478684 10.911475 33 H 5.010432 6.458292 8.786859 8.609058 9.785827 34 H 2.952025 3.072497 4.321417 4.695982 6.030498 35 H 4.931571 5.375935 6.850081 6.427599 7.134247 36 H 1.084756 2.125643 4.475359 3.908029 4.940021 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148451 6.475073 6.207047 7.351560 43 H 3.058295 4.074051 6.035941 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643400 12.776009 11.401624 33 H 11.073973 12.194318 12.174840 11.023090 9.775338 34 H 6.935568 8.212502 8.681248 7.985642 6.665618 35 H 8.198856 9.057267 8.981831 8.026141 7.048436 36 H 6.270951 7.330046 7.305114 6.205921 4.916733 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632108 9.740518 9.747864 8.641021 7.374928 43 H 8.488639 9.694625 9.918437 8.981501 7.667486 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461621 4.166459 0.000000 34 H 10.071480 5.609849 6.085945 0.000000 35 H 10.100536 8.019546 6.977646 4.187812 0.000000 36 H 8.619191 6.900443 4.881779 3.961066 5.186522 37 H 6.628317 9.737200 9.759495 5.031799 7.667882 38 H 4.579089 11.772759 11.295618 6.810920 8.526369 39 H 2.673641 14.052288 13.176605 8.979844 9.941911 40 H 2.673776 13.254807 11.196073 8.609061 8.220254 41 H 4.593491 10.782648 8.885066 6.287015 6.419762 42 H 11.050431 5.198708 2.576512 4.789809 6.249699 43 H 11.273951 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634296 2.242991 0.000000 39 H 8.333616 4.693493 2.450771 0.000000 40 H 6.514513 6.336643 4.950947 4.298020 0.000000 41 H 4.098017 4.790011 4.289971 4.949520 2.475314 42 H 2.495096 7.476495 8.882457 10.717458 8.887518 43 H 3.194804 6.906399 8.552376 10.579226 9.395690 41 42 43 41 H 0.000000 42 H 6.536410 0.000000 43 H 7.011052 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202522 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4402618768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000014 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2832 1701. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000980 0.000000072 -0.000000507 2 9 0.000000657 0.000001923 -0.000000457 3 9 0.000001270 -0.000000121 0.000000694 4 8 -0.000000436 0.000000005 -0.000000213 5 1 -0.000000388 0.000000084 -0.000000217 6 7 0.000000876 -0.000000110 0.000000442 7 7 0.000000096 -0.000000046 0.000000075 8 7 0.000000408 -0.000000427 0.000000340 9 7 -0.000000292 -0.000000246 -0.000000037 10 7 -0.000000660 -0.000000608 -0.000000121 11 6 0.000000352 0.000000057 0.000000170 12 6 0.000000906 -0.000000419 0.000000652 13 6 0.000000261 -0.000000650 0.000000363 14 6 0.000000053 -0.000000228 0.000000098 15 6 0.000000565 0.000000369 0.000000115 16 6 0.000000330 0.000000886 -0.000000204 17 6 0.000000678 0.000001385 -0.000000206 18 6 0.000001332 0.000001248 0.000000123 19 6 0.000001525 0.000000730 0.000000421 20 6 0.000001131 0.000000359 0.000000379 21 6 0.000000113 -0.000000237 0.000000155 22 6 -0.000000338 -0.000000122 -0.000000092 23 6 -0.000001147 0.000000052 -0.000000569 24 6 -0.000000732 -0.000000139 -0.000000302 25 6 -0.000000715 -0.000000237 -0.000000256 26 6 -0.000001176 -0.000000140 -0.000000517 27 6 -0.000001170 -0.000000232 -0.000000471 28 6 -0.000000690 -0.000000429 -0.000000176 29 6 -0.000000227 -0.000000519 0.000000091 30 6 -0.000000243 -0.000000433 0.000000052 31 6 -0.000000682 -0.000000496 -0.000000045 32 1 0.000000206 0.000000342 -0.000000044 33 1 0.000001248 -0.000000625 0.000000852 34 1 -0.000000094 0.000000927 -0.000000423 35 1 0.000001511 0.000001577 0.000000106 36 1 0.000000368 -0.000000551 0.000000398 37 1 -0.000001563 0.000000155 -0.000000818 38 1 -0.000001550 0.000000009 -0.000000751 39 1 -0.000001524 -0.000000155 -0.000000670 40 1 0.000000136 -0.000000666 0.000000337 41 1 0.000000106 -0.000000504 0.000000256 42 1 0.000000601 -0.000000838 0.000000630 43 1 -0.000000122 -0.000001000 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000016 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.36D-12 DEPred=-2.20D-11 R= 6.21D-02 Trust test= 6.21D-02 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.70709626D-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= 7.02806422D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 -0.00000 2.52010 R32 2.79169 0.00000 0.00000 0.00000 0.00000 2.79169 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 -0.00000 0.00000 -0.00000 -0.00000 2.57993 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64457 0.00000 0.00000 -0.00000 -0.00000 2.64457 R38 2.64304 -0.00000 0.00000 -0.00000 -0.00000 2.64304 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R41 2.64282 0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55366 -0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 -0.00000 0.00000 -0.00000 -0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A6 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A7 2.28026 -0.00000 0.00000 0.00000 0.00000 2.28026 A8 1.95484 -0.00000 0.00000 0.00000 0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A13 2.21203 -0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 -0.00000 -0.00000 1.88971 A17 1.90192 0.00000 0.00000 0.00000 0.00000 1.90192 A18 1.96159 0.00000 0.00000 -0.00000 -0.00000 1.96159 A19 1.87383 0.00000 0.00000 0.00000 0.00000 1.87383 A20 1.90501 -0.00000 0.00000 -0.00000 -0.00000 1.90501 A21 1.97117 -0.00000 0.00000 0.00000 0.00000 1.97117 A22 2.00489 0.00000 0.00000 0.00000 0.00000 2.00489 A23 2.00663 -0.00000 0.00000 0.00000 0.00000 2.00663 A24 2.12698 -0.00000 0.00000 -0.00000 -0.00000 2.12698 A25 2.10836 0.00000 0.00000 -0.00000 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-3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000015 0.000004 NO Predicted change in Energy=-2.025938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734452 5.275616 7.319859 2 9 0 -1.123715 7.877767 3.771962 3 9 0 3.834756 9.718645 3.963114 4 8 0 3.139284 5.677172 4.877657 5 1 0 3.376054 5.429665 3.957820 6 7 0 5.317170 7.407695 0.969215 7 7 0 4.494004 6.002643 2.518425 8 7 0 4.996588 7.113331 3.109802 9 7 0 2.017306 7.547415 8.471934 10 7 0 -0.449379 9.374775 15.437097 11 6 0 4.706589 6.229371 1.236528 12 6 0 5.477584 7.936974 2.169235 13 6 0 4.934305 7.259652 4.554735 14 6 0 3.530826 6.986905 5.059492 15 6 0 2.381041 8.044353 4.920956 16 6 0 1.044950 7.519990 4.567174 17 6 0 0.091347 8.347374 4.105528 18 6 0 0.283918 9.777838 4.192998 19 6 0 1.559347 10.217587 4.182325 20 6 0 2.589791 9.395658 4.384940 21 6 0 3.040291 7.614707 6.291617 22 6 0 2.291250 6.927542 7.363600 23 6 0 1.091202 5.481706 8.896189 24 6 0 1.333758 6.743507 9.357613 25 6 0 0.942745 7.293563 10.668696 26 6 0 0.245994 6.522727 11.606137 27 6 0 -0.114174 7.052549 12.832147 28 6 0 0.220522 8.374473 13.142548 29 6 0 0.916262 9.154818 12.215225 30 6 0 1.271299 8.614223 10.991329 31 6 0 -0.150225 8.927974 14.412033 32 1 0 4.411143 5.520664 0.476184 33 1 0 5.924888 8.892577 2.399243 34 1 0 0.837911 6.466514 4.696116 35 1 0 -0.579237 10.398149 4.428327 36 1 0 3.647494 8.419848 6.691302 37 1 0 0.581992 4.666741 9.388056 38 1 0 -0.021296 5.496620 11.382638 39 1 0 -0.653725 6.447297 13.551168 40 1 0 1.175491 10.179280 12.456071 41 1 0 1.810165 9.212307 10.267617 42 1 0 5.279393 8.256014 4.810993 43 1 0 5.595638 6.521771 5.015353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951430 5.292618 0.000000 4 O 2.845900 4.923245 4.201615 0.000000 5 H 3.744582 5.125980 4.313442 0.981540 0.000000 6 N 7.596862 7.039983 4.062201 4.797272 4.075818 7 N 5.585469 6.053611 4.041089 2.739922 1.910490 8 N 5.634120 6.203299 2.977525 2.938952 2.485959 9 N 2.562880 5.662586 5.324173 4.204220 5.168006 10 N 9.352100 11.780117 12.252524 11.749576 12.726808 11 C 6.837409 6.567958 4.513246 4.002398 3.132935 12 C 6.900927 6.793333 3.015167 4.232009 3.728547 13 C 4.671335 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959192 1.379046 1.913800 15 C 3.720043 3.692053 2.415368 2.486031 2.958762 16 C 3.617997 2.337407 3.603053 2.806887 3.189799 17 C 4.739980 1.344683 3.989208 4.125056 4.395924 18 C 5.670212 2.401868 3.558765 5.043544 5.340714 19 C 5.856437 3.583570 2.339762 4.857474 5.125917 20 C 5.130312 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874095 3.237229 2.400651 3.214616 22 C 1.743788 5.046264 4.662185 2.909037 3.875535 23 C 1.714952 6.074922 7.057901 4.514582 5.441576 24 C 2.543167 6.206869 6.648839 4.946413 5.920720 25 C 3.989188 7.223330 7.694776 6.401065 7.377735 26 C 4.705632 8.067623 9.028228 7.372823 8.335995 27 C 6.079492 9.153530 10.067863 8.703480 9.673114 28 C 6.767466 9.479535 9.956480 9.170770 10.148325 29 C 6.299385 8.779582 8.771137 8.418774 9.386804 30 C 4.984025 7.641841 7.562200 7.035099 8.002603 31 C 8.196991 10.736002 11.210939 10.596835 11.574255 32 H 7.352592 6.859500 5.487617 4.584222 3.633384 33 H 7.406391 7.252379 2.738016 4.923511 4.573563 34 H 3.017623 2.587214 4.482714 2.439741 2.839420 35 H 6.320954 2.660751 4.490154 6.026352 6.368009 36 H 3.733766 5.619683 3.027367 3.327139 4.060394 37 H 2.444654 6.690340 8.095196 5.282463 6.154373 38 H 4.431440 8.050316 9.367175 7.234406 8.165439 39 H 6.775355 9.894444 11.080567 9.497884 10.455000 40 H 7.123134 9.273461 8.911464 9.030937 9.981062 41 H 4.918592 7.251358 6.640941 6.581444 7.521564 42 H 5.267238 6.497880 2.223772 3.351856 3.512670 43 H 4.666092 6.966667 3.798409 2.601151 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149553 0.000000 10 N 15.698475 14.237289 13.665098 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602476 13 C 3.608941 2.433207 1.453658 4.892457 12.324107 14 C 4.483130 2.890242 2.442484 3.774874 11.368318 15 C 4.964115 3.795437 3.314840 3.603983 10.971351 16 C 5.586572 4.289019 4.231400 4.024099 11.127825 17 C 6.166741 5.234506 5.155164 4.838879 11.390891 18 C 6.429929 5.897551 5.521066 5.127252 11.275192 19 C 5.686898 5.398752 4.754086 5.073489 11.463648 20 C 4.801851 4.315374 3.553542 4.521865 11.462425 21 C 5.792668 4.353046 3.768610 2.409317 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187228 7.247504 7.169136 2.303219 7.766135 24 C 9.309884 7.570372 7.251775 1.377656 6.860268 25 C 10.640891 8.983587 8.579219 2.458635 5.385824 26 C 11.817110 10.045027 9.752162 3.743095 4.826384 27 C 13.052003 11.345063 10.983969 4.878479 3.505833 28 C 13.232555 11.694452 11.182901 5.072188 2.591202 29 C 12.202179 10.805756 10.184569 4.219985 3.506254 30 C 10.875089 9.433784 8.845842 2.835835 4.827424 31 C 14.591539 13.099020 12.550818 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195918 33 H 2.149227 3.226973 2.128932 7.345491 14.520656 34 H 5.902489 4.280716 4.497705 4.100745 11.201954 35 H 7.461628 6.978966 6.604419 5.587439 11.056997 36 H 6.046036 4.896157 4.044030 2.566963 9.704905 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960836 9.809828 4.102908 5.626898 39 H 13.959925 12.182703 11.890827 5.843226 3.488354 40 H 12.521304 11.278902 10.552420 4.848579 3.489119 41 H 10.100297 8.806526 8.111307 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954373 12.123719 43 H 4.151341 2.778082 2.083250 5.079799 12.381221 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143920 2.696114 1.568245 0.000000 16 C 5.115320 5.056899 3.898079 2.589621 1.478262 17 C 5.832457 5.738398 4.983891 3.819809 2.449376 18 C 6.394712 5.870141 5.300775 4.368356 2.816526 19 C 5.872709 4.960474 4.503156 3.885030 2.437971 20 C 4.941528 3.921282 3.176177 2.672575 1.468644 21 C 5.499966 4.799821 2.594246 1.467274 1.580480 22 C 6.622863 6.176820 3.871145 2.617057 2.687348 23 C 8.502966 8.397654 6.064549 4.789326 4.902380 24 C 8.808652 8.382627 6.024781 4.833239 4.740563 25 C 10.211014 9.655028 7.301659 6.185093 5.972345 26 C 11.292110 10.882313 8.499740 7.339220 7.180906 27 C 12.584743 12.072599 9.697710 8.585133 8.354443 28 C 12.902696 12.175454 9.859671 8.844165 8.507138 29 C 11.977337 11.100032 8.855475 7.920878 7.522305 30 C 10.613429 9.796981 7.528759 6.552887 6.197234 31 C 14.299127 13.510752 11.216152 10.236597 9.862487 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195349 5.483971 4.174865 2.766702 2.218418 35 H 7.450251 6.917077 6.345494 5.378436 3.813959 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268307 9.315182 7.001915 5.728460 5.882162 38 H 11.217547 11.003626 8.618962 7.404100 7.349524 39 H 13.432454 13.013857 10.621761 9.482100 9.286601 40 H 12.407602 11.373431 9.224100 8.393346 7.923966 41 H 9.942220 8.981104 6.797804 5.919262 5.502436 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743268 4.084229 3.662962 2.647669 22 C 3.118374 4.179776 4.712355 4.634716 3.879838 23 C 4.785093 5.671173 6.420940 6.698377 6.157610 24 C 4.861547 5.630308 6.081331 6.237286 5.773994 25 C 6.106577 6.701535 6.967090 7.141647 6.827676 26 C 7.154010 7.720905 8.096407 8.395824 8.117438 27 C 8.358938 8.824550 9.067556 9.361494 9.173707 28 C 8.657185 9.037983 9.059134 9.245275 9.129729 29 C 7.821886 8.191436 8.071192 8.128378 8.010747 30 C 6.520610 6.991262 6.967513 7.001163 6.781846 31 C 10.016592 10.325672 10.263500 10.451444 10.405240 32 H 5.662575 6.310552 6.998015 6.627918 5.797523 33 H 5.513413 6.102365 5.985131 4.898263 3.913944 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397461 4.404465 3.726553 2.718501 37 H 5.621055 6.457003 7.293887 7.672467 7.171128 38 H 7.188981 7.816381 8.373345 8.753883 8.425441 39 H 9.205885 9.663620 9.977326 10.338666 10.160363 40 H 8.326078 8.617588 8.320724 8.282735 8.231493 41 H 5.995377 6.455523 6.288900 6.172866 5.936946 42 H 4.304845 5.236588 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269084 2.794622 29 C 6.478624 5.512678 4.953621 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010432 6.458292 8.786858 8.609059 9.785829 34 H 2.952024 3.072492 4.321414 4.695971 6.030481 35 H 4.931569 5.375931 6.850079 6.427583 7.134220 36 H 1.084756 2.125643 4.475359 3.908031 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143563 42 H 2.759910 4.148451 6.475073 6.207051 7.351566 43 H 3.058294 4.074052 6.035941 6.088351 7.362430 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247452 13.643398 12.776007 11.401623 33 H 11.073975 12.194321 12.174844 11.023094 9.775342 34 H 6.935554 8.212484 8.681226 7.985619 6.665597 35 H 8.198832 9.057236 8.981788 8.026093 7.048395 36 H 6.270954 7.330050 7.305119 6.205927 4.916738 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632113 9.740524 9.747873 8.641031 7.374937 43 H 8.488647 9.694636 9.918452 8.981518 7.667500 31 32 33 34 35 31 C 0.000000 32 H 15.054027 0.000000 33 H 13.461626 4.166459 0.000000 34 H 10.071456 5.609853 6.085946 0.000000 35 H 10.100488 8.019550 6.977648 4.187812 0.000000 36 H 8.619197 6.900443 4.881779 3.961065 5.186520 37 H 6.628317 9.737199 9.759495 5.031797 7.667881 38 H 4.579089 11.772758 11.295619 6.810910 8.526355 39 H 2.673642 14.052287 13.176608 8.979827 9.941882 40 H 2.673776 13.254805 11.196078 8.609036 8.220198 41 H 4.593491 10.782647 8.885071 6.286992 6.419717 42 H 11.050442 5.198708 2.576512 4.789809 6.249698 43 H 11.273968 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634298 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514519 6.336643 4.950947 4.298020 0.000000 41 H 4.098024 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882459 10.717463 8.887530 43 H 3.194803 6.906397 8.552380 10.579236 9.395710 41 42 43 41 H 0.000000 42 H 6.536420 0.000000 43 H 7.011068 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202528 0.0637674 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406774456 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000010 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1162 218. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000988 0.000000171 -0.000000539 2 9 0.000000547 0.000001894 -0.000000516 3 9 0.000001358 -0.000000075 0.000000672 4 8 -0.000000422 0.000000004 -0.000000176 5 1 -0.000000388 0.000000087 -0.000000242 6 7 0.000000878 -0.000000191 0.000000607 7 7 0.000000001 -0.000000197 0.000000061 8 7 0.000000466 -0.000000373 0.000000456 9 7 -0.000000173 -0.000000243 -0.000000050 10 7 -0.000000637 -0.000000565 0.000000027 11 6 0.000000452 0.000000175 0.000000035 12 6 0.000000878 -0.000000339 0.000000415 13 6 0.000000215 -0.000000653 0.000000435 14 6 0.000000083 -0.000000104 0.000000145 15 6 0.000000324 0.000000200 0.000000120 16 6 0.000000408 0.000000891 -0.000000169 17 6 0.000000908 0.000001332 -0.000000137 18 6 0.000001239 0.000001278 0.000000088 19 6 0.000001451 0.000000850 0.000000385 20 6 0.000001192 0.000000206 0.000000501 21 6 0.000000078 -0.000000237 0.000000135 22 6 -0.000000353 -0.000000165 -0.000000169 23 6 -0.000001215 0.000000015 -0.000000597 24 6 -0.000000741 -0.000000140 -0.000000257 25 6 -0.000000740 -0.000000229 -0.000000245 26 6 -0.000001218 -0.000000132 -0.000000492 27 6 -0.000001168 -0.000000233 -0.000000485 28 6 -0.000000664 -0.000000398 -0.000000138 29 6 -0.000000218 -0.000000552 0.000000114 30 6 -0.000000239 -0.000000397 0.000000069 31 6 -0.000000683 -0.000000578 -0.000000248 32 1 0.000000220 0.000000327 -0.000000006 33 1 0.000001242 -0.000000649 0.000000866 34 1 -0.000000082 0.000001028 -0.000000439 35 1 0.000001520 0.000001568 0.000000076 36 1 0.000000359 -0.000000557 0.000000384 37 1 -0.000001566 0.000000152 -0.000000806 38 1 -0.000001565 0.000000024 -0.000000764 39 1 -0.000001525 -0.000000147 -0.000000676 40 1 0.000000165 -0.000000684 0.000000349 41 1 0.000000117 -0.000000512 0.000000255 42 1 0.000000608 -0.000000839 0.000000625 43 1 -0.000000122 -0.000001013 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000655 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 0.000000050 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.14D-11 DEPred=-2.03D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.39523951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806420D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 -0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 -0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 -0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 -0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 0.00000 0.00000 2.21203 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A16 1.88971 -0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 0.00000 0.00000 0.00000 2.10836 A26 2.03154 0.00000 0.00000 -0.00000 -0.00000 2.03154 A27 2.15130 -0.00000 0.00000 -0.00000 -0.00000 2.15130 A28 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A29 2.08074 0.00000 0.00000 0.00000 0.00000 2.08074 A30 2.10291 -0.00000 0.00000 -0.00000 -0.00000 2.10291 A31 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A32 2.08299 -0.00000 0.00000 0.00000 0.00000 2.08299 A33 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A34 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A35 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A36 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 A37 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 A38 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 A39 2.17186 0.00000 0.00000 0.00000 0.00000 2.17186 A40 2.12748 -0.00000 0.00000 -0.00000 -0.00000 2.12748 A41 2.05333 0.00000 0.00000 -0.00000 -0.00000 2.05333 A42 2.11329 -0.00000 0.00000 -0.00000 -0.00000 2.11329 A43 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A44 2.18932 0.00000 0.00000 0.00000 0.00000 2.18932 A45 2.02623 -0.00000 0.00000 -0.00000 -0.00000 2.02622 A46 2.14630 -0.00000 0.00000 0.00000 0.00000 2.14631 A47 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A48 1.94089 -0.00000 0.00000 -0.00000 -0.00000 1.94089 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19487 0.00000 0.00000 0.00000 0.00000 2.19487 A51 2.09907 -0.00000 0.00000 -0.00000 -0.00000 2.09907 A52 1.93380 -0.00000 0.00000 -0.00000 -0.00000 1.93380 A53 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A54 2.24918 0.00000 0.00000 0.00000 0.00000 2.24918 A55 1.99346 -0.00000 0.00000 0.00000 0.00000 1.99346 A56 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A57 2.21199 0.00000 0.00000 -0.00000 -0.00000 2.21199 A58 2.12016 0.00000 0.00000 0.00000 0.00000 2.12016 A59 2.08867 -0.00000 0.00000 -0.00000 -0.00000 2.08867 A60 2.07435 -0.00000 0.00000 0.00000 0.00000 2.07435 A61 2.10873 -0.00000 0.00000 -0.00000 -0.00000 2.10873 A62 2.10159 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 3.14014 D5 -0.81327 -0.00000 0.00000 -0.00000 -0.00000 -0.81327 D6 1.73323 -0.00000 0.00000 -0.00000 -0.00000 1.73323 D7 2.95420 0.00000 0.00000 -0.00000 -0.00000 2.95420 D8 -0.00819 -0.00000 0.00000 -0.00000 -0.00000 -0.00819 D9 3.13400 0.00000 0.00000 -0.00000 -0.00000 3.13400 D10 0.00767 0.00000 0.00000 0.00000 0.00000 0.00767 D11 -3.13197 -0.00000 0.00000 -0.00000 -0.00000 -3.13197 D12 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D13 3.12646 0.00000 0.00000 -0.00000 -0.00000 3.12646 D14 0.00525 -0.00000 0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D17 3.13469 0.00000 0.00000 0.00000 0.00000 3.13469 D18 -3.12949 -0.00000 0.00000 0.00000 0.00000 -3.12949 D19 0.01024 -0.00000 0.00000 0.00000 0.00000 0.01024 D20 -0.87090 -0.00000 0.00000 0.00000 0.00000 -0.87090 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18543 -0.00000 0.00000 0.00000 0.00000 1.18543 D23 2.25200 -0.00000 0.00000 0.00000 0.00000 2.25200 D24 0.09523 -0.00000 0.00000 -0.00000 -0.00000 0.09523 D25 -1.97485 0.00000 0.00000 -0.00000 -0.00000 -1.97485 D26 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00784 D27 -3.12532 0.00000 0.00000 -0.00000 -0.00000 -3.12532 D28 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D29 -3.14063 -0.00000 0.00000 -0.00001 -0.00001 -3.14063 D30 1.15022 -0.00000 0.00000 0.00000 0.00000 1.15022 D31 -1.34930 -0.00000 0.00000 0.00000 0.00000 -1.34930 D32 -2.65788 -0.00000 0.00000 -0.00000 -0.00000 -2.65788 D33 -3.01822 0.00000 0.00000 0.00000 0.00000 -3.01822 D34 0.76545 0.00000 0.00000 0.00000 0.00000 0.76545 D35 -0.54313 -0.00000 0.00000 0.00000 0.00000 -0.54313 D36 -0.92322 -0.00000 0.00000 0.00000 0.00000 -0.92322 D37 2.86044 -0.00000 0.00000 0.00000 0.00000 2.86045 D38 1.55187 -0.00000 0.00000 0.00000 0.00000 1.55187 D39 -0.03801 -0.00000 0.00000 -0.00001 -0.00001 -0.03802 D40 -2.56365 0.00000 0.00000 -0.00000 -0.00000 -2.56365 D41 2.45020 0.00000 0.00000 -0.00001 -0.00001 2.45019 D42 -0.07544 0.00000 0.00000 -0.00000 -0.00000 -0.07545 D43 0.10062 -0.00000 0.00000 0.00001 0.00001 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67405 D45 -2.36192 0.00000 0.00000 0.00001 0.00001 -2.36191 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85201 D48 0.30402 0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25662 0.00000 0.00000 0.00000 0.00000 -0.25662 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32272 D52 -0.80443 0.00000 0.00000 0.00000 0.00000 -0.80443 D53 0.02924 0.00000 0.00000 -0.00000 -0.00000 0.02924 D54 3.04149 -0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 -0.00000 -0.00000 0.48998 D57 1.18967 -0.00000 0.00000 -0.00000 -0.00000 1.18966 D58 -2.08127 -0.00000 0.00000 -0.00000 -0.00000 -2.08128 D59 -0.21534 -0.00000 0.00000 -0.00000 -0.00000 -0.21534 D60 -2.56699 -0.00000 0.00000 -0.00000 -0.00000 -2.56699 D61 2.31324 -0.00000 0.00000 0.00000 0.00000 2.31324 D62 -0.03842 -0.00000 0.00000 -0.00000 -0.00000 -0.03842 D63 3.13303 -0.00000 0.00000 -0.00000 -0.00000 3.13303 D64 -0.20410 -0.00000 0.00000 -0.00000 -0.00000 -0.20410 D65 -0.02315 -0.00000 0.00000 0.00000 0.00000 -0.02315 D66 2.92290 0.00000 0.00000 0.00000 0.00000 2.92290 D67 -2.84948 0.00000 0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 0.00000 -0.00000 -0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 0.00000 -0.00000 -0.00000 -2.48230 D71 -0.25661 0.00000 0.00000 0.00000 0.00000 -0.25661 D72 2.69707 0.00000 0.00000 0.00000 0.00000 2.69707 D73 2.76796 -0.00000 0.00000 -0.00000 -0.00000 2.76796 D74 -0.23982 -0.00000 0.00000 -0.00000 -0.00000 -0.23982 D75 -0.09037 -0.00000 0.00000 -0.00004 -0.00004 -0.09041 D76 3.02406 -0.00000 0.00000 -0.00004 -0.00004 3.02402 D77 1.24879 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0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 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 0.000067 0.000004 NO Predicted change in Energy=-3.412799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734393 5.275644 7.319841 2 9 0 -1.123716 7.877694 3.771867 3 9 0 3.834719 9.718657 3.963104 4 8 0 3.139295 5.677182 4.877674 5 1 0 3.376079 5.429668 3.957841 6 7 0 5.317212 7.407695 0.969244 7 7 0 4.494042 6.002649 2.518457 8 7 0 4.996602 7.113350 3.109829 9 7 0 2.017280 7.547431 8.471932 10 7 0 -0.449265 9.374739 15.437159 11 6 0 4.706643 6.229366 1.236560 12 6 0 5.477600 7.936990 2.169261 13 6 0 4.934296 7.259686 4.554760 14 6 0 3.530814 6.986923 5.059498 15 6 0 2.381013 8.044351 4.920933 16 6 0 1.044937 7.519962 4.567130 17 6 0 0.091331 8.347325 4.105456 18 6 0 0.283875 9.777793 4.192913 19 6 0 1.559297 10.217564 4.182264 20 6 0 2.589751 9.395654 4.384908 21 6 0 3.040248 7.614731 6.291609 22 6 0 2.291209 6.927564 7.363591 23 6 0 1.091154 5.481729 8.896177 24 6 0 1.333728 6.743523 9.357610 25 6 0 0.942739 7.293571 10.668703 26 6 0 0.245925 6.522757 11.606115 27 6 0 -0.114213 7.052568 12.832139 28 6 0 0.220575 8.374459 13.142582 29 6 0 0.916375 9.154783 12.215286 30 6 0 1.271382 8.614199 10.991377 31 6 0 -0.150139 8.927947 14.412082 32 1 0 4.411218 5.520646 0.476220 33 1 0 5.924889 8.892601 2.399265 34 1 0 0.837914 6.466484 4.696078 35 1 0 -0.579296 10.398092 4.428217 36 1 0 3.647433 8.419885 6.691295 37 1 0 0.581944 4.666764 9.388043 38 1 0 -0.021440 5.496676 11.382582 39 1 0 -0.653813 6.447333 13.551139 40 1 0 1.175675 10.179219 12.456165 41 1 0 1.810295 9.212266 10.267685 42 1 0 5.279365 8.256056 4.811012 43 1 0 5.595633 6.521820 5.015395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246672 0.000000 3 F 5.951421 5.292617 0.000000 4 O 2.845903 4.923243 4.201615 0.000000 5 H 3.744583 5.125970 4.313444 0.981540 0.000000 6 N 7.596863 7.039968 4.062207 4.797272 4.075819 7 N 5.585472 6.053597 4.041092 2.739922 1.910491 8 N 5.634126 6.203291 2.977528 2.938953 2.485961 9 N 2.562880 5.662644 5.324175 4.204217 5.168004 10 N 9.352100 11.780282 12.252540 11.749571 12.726805 11 C 6.837409 6.567941 4.513252 4.002399 3.132936 12 C 6.900931 6.793323 3.015173 4.232010 3.728548 13 C 4.671346 6.139574 2.757837 2.414668 2.476553 14 C 3.356300 4.910816 2.959190 1.379047 1.913801 15 C 3.720028 3.692052 2.415367 2.486031 2.958761 16 C 3.617973 2.337407 3.603053 2.806886 3.189793 17 C 4.739953 1.344683 3.989207 4.125055 4.395917 18 C 5.670187 2.401868 3.558764 5.043544 5.340709 19 C 5.856417 3.583570 2.339762 4.857475 5.125915 20 C 5.130297 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874100 3.237225 2.400650 3.214615 22 C 1.743788 5.046280 4.662182 2.909036 3.875534 23 C 1.714952 6.074936 7.057897 4.514582 5.441576 24 C 2.543167 6.206923 6.648840 4.946411 5.920719 25 C 3.989188 7.223419 7.694781 6.401062 7.377733 26 C 4.705632 8.067665 9.028225 7.372823 8.335994 27 C 6.079493 9.153604 10.067864 8.703478 9.673113 28 C 6.767466 9.479672 9.956491 9.170765 10.148323 29 C 6.299385 8.779763 8.771157 8.418767 9.386800 30 C 4.984024 7.642005 7.562218 7.035093 8.002600 31 C 8.196991 10.736156 11.210953 10.596830 11.574252 32 H 7.352590 6.859480 5.487623 4.584222 3.633384 33 H 7.406396 7.252373 2.738023 4.923512 4.573565 34 H 3.017600 2.587213 4.482713 2.439740 2.839412 35 H 6.320927 2.660750 4.490154 6.026352 6.368004 36 H 3.733771 5.619688 3.027360 3.327138 4.060394 37 H 2.444654 6.690350 8.095192 5.282464 6.154373 38 H 4.431441 8.050294 9.367163 7.234408 8.165439 39 H 6.775356 9.894488 11.080564 9.497884 10.455000 40 H 7.123134 9.273685 8.911493 9.030929 9.981058 41 H 4.918590 7.251562 6.640969 6.581435 7.521559 42 H 5.267249 6.497879 2.223770 3.351856 3.512672 43 H 4.666112 6.966664 3.798408 2.601149 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630578 6.149548 0.000000 10 N 15.698474 14.237280 13.665080 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200642 14.602465 13 C 3.608941 2.433207 1.453658 4.892445 12.324073 14 C 4.483129 2.890242 2.442484 3.774872 11.368312 15 C 4.964116 3.795435 3.314841 3.604001 10.971390 16 C 5.586566 4.289012 4.231396 4.024138 11.127909 17 C 6.166731 5.234495 5.155159 4.838929 11.391019 18 C 6.429922 5.897544 5.521062 5.127301 11.275327 19 C 5.686896 5.398749 4.754086 5.073521 11.463740 20 C 4.801853 4.315373 3.553544 4.521882 11.462473 21 C 5.792668 4.353045 3.768611 2.409316 9.945622 22 C 7.090480 5.402154 5.044617 1.299112 8.870251 23 C 9.187229 7.247504 7.169138 2.303219 7.766135 24 C 9.309885 7.570369 7.251771 1.377656 6.860268 25 C 10.640891 8.983582 8.579211 2.458635 5.385824 26 C 11.817111 10.045026 9.752160 3.743095 4.826384 27 C 13.052003 11.345060 10.983963 4.878479 3.505833 28 C 13.232554 11.694444 11.182887 5.072188 2.591202 29 C 12.202178 10.805746 10.184549 4.219985 3.506254 30 C 10.875088 9.433774 8.845824 2.835835 4.827424 31 C 14.591538 13.099012 12.550802 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195926 33 H 2.149227 3.226973 2.128932 7.345487 14.520640 34 H 5.902481 4.280707 4.497701 4.100784 11.202035 35 H 7.461620 6.978958 6.604416 5.587496 11.057168 36 H 6.046037 4.896157 4.044031 2.566952 9.704886 37 H 10.040500 8.017501 8.055492 3.346295 7.734353 38 H 11.857100 9.960838 9.809833 4.102908 5.626899 39 H 13.959925 12.182702 11.890825 5.843226 3.488354 40 H 12.521303 11.278889 10.552394 4.848579 3.489118 41 H 10.100295 8.806514 8.111283 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954361 12.123682 43 H 4.151341 2.778082 2.083249 5.079777 12.381159 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143921 2.696115 1.568246 0.000000 16 C 5.115313 5.056895 3.898077 2.589621 1.478262 17 C 5.832446 5.738391 4.983889 3.819808 2.449376 18 C 6.394704 5.870137 5.300775 4.368356 2.816527 19 C 5.872706 4.960474 4.503156 3.885030 2.437972 20 C 4.941529 3.921284 3.176177 2.672574 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871143 2.617057 2.687351 23 C 8.502967 8.397656 6.064551 4.789327 4.902380 24 C 8.808652 8.382625 6.024772 4.833238 4.740575 25 C 10.211015 9.655024 7.301642 6.185090 5.972367 26 C 11.292111 10.882312 8.499735 7.339219 7.180913 27 C 12.584744 12.072596 9.697698 8.585131 8.354458 28 C 12.902697 12.175445 9.859643 8.844160 8.507172 29 C 11.977338 11.100019 8.855436 7.920871 7.522354 30 C 10.613430 9.796970 7.528724 6.552880 6.197281 31 C 14.299128 13.510741 11.216121 10.236592 9.862524 32 H 1.080591 3.137240 4.464567 4.891985 5.499663 33 H 3.151004 1.079890 2.879904 4.054633 4.431411 34 H 5.195340 5.483966 4.174864 2.766702 2.218418 35 H 7.450241 6.917073 6.345494 5.378437 3.813960 36 H 5.972807 4.902193 2.750793 2.174797 2.208852 37 H 9.268309 9.315184 7.001917 5.728461 5.882160 38 H 11.217547 11.003630 8.618972 7.404102 7.349512 39 H 13.432455 13.013856 10.621756 9.482100 9.286608 40 H 12.407603 11.373414 9.224050 8.393337 7.924028 41 H 9.942220 8.981088 6.797755 5.919252 5.502500 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180742 1.092702 2.117013 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743271 4.084233 3.662962 2.647667 22 C 3.118385 4.179789 4.712366 4.634721 3.879839 23 C 4.785099 5.671182 6.420947 6.698378 6.157609 24 C 4.861579 5.630351 6.081371 6.237311 5.774006 25 C 6.106627 6.701605 6.967160 7.141692 6.827699 26 C 7.154030 7.720936 8.096435 8.395839 8.117443 27 C 8.358975 8.824605 9.067610 9.361527 9.173723 28 C 8.657257 9.038091 9.059245 9.245350 9.129769 29 C 7.821985 8.191583 8.071348 8.128487 8.010807 30 C 6.520703 6.991398 6.967656 7.001263 6.781902 31 C 10.016671 10.325792 10.263626 10.451529 10.405285 32 H 5.662566 6.310539 6.998005 6.627915 5.797523 33 H 5.513412 6.102362 5.985130 4.898266 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477775 4.397464 4.404469 3.726553 2.718498 37 H 5.621059 6.457009 7.293891 7.672466 7.171126 38 H 7.188966 7.816360 8.373322 8.753861 8.425425 39 H 9.205906 9.663651 9.977355 10.338680 10.160368 40 H 8.326200 8.617771 8.320924 8.282878 8.231571 41 H 5.995498 6.455698 6.289089 6.173004 5.937024 42 H 4.304845 5.236587 5.258579 4.252264 2.951995 43 H 4.680391 5.870077 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478622 5.512678 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772892 2.484453 1.398636 31 C 8.822992 7.722884 6.621362 5.702741 4.228292 32 H 6.331153 7.342326 9.050968 9.478684 10.911477 33 H 5.010434 6.458293 8.786860 8.609057 9.785823 34 H 2.952028 3.072505 4.321424 4.696005 6.030532 35 H 4.931574 5.375945 6.850087 6.427631 7.134305 36 H 1.084756 2.125641 4.475358 3.908025 4.940014 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402388 41 H 4.458036 3.726245 4.039196 2.673956 2.143562 42 H 2.759912 4.148450 6.475074 6.207041 7.351548 43 H 3.058295 4.074049 6.035941 6.088334 7.362399 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247455 13.643404 12.776015 11.401630 33 H 11.073974 12.194317 12.174832 11.023077 9.775327 34 H 6.935578 8.212523 8.681296 7.985712 6.665685 35 H 8.198868 9.057303 8.981928 8.026288 7.048570 36 H 6.270950 7.330042 7.305103 6.205903 4.916714 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632108 9.740512 9.747843 8.640988 7.374897 43 H 8.488638 9.694613 9.918401 8.981446 7.667434 31 32 33 34 35 31 C 0.000000 32 H 15.054034 0.000000 33 H 13.461612 4.166459 0.000000 34 H 10.071533 5.609841 6.085944 0.000000 35 H 10.100647 8.019538 6.977648 4.187812 0.000000 36 H 8.619178 6.900443 4.881781 3.961069 5.186526 37 H 6.628317 9.737199 9.759497 5.031804 7.667886 38 H 4.579088 11.772756 11.295624 6.810900 8.526328 39 H 2.673641 14.052288 13.176606 8.979851 9.941919 40 H 2.673776 13.254815 11.196056 8.609148 8.220449 41 H 4.593491 10.782655 8.885050 6.287102 6.419947 42 H 11.050408 5.198708 2.576512 4.789809 6.249701 43 H 11.273911 4.796801 3.545864 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634301 2.242992 0.000000 39 H 8.333615 4.693494 2.450772 0.000000 40 H 6.514489 6.336643 4.950947 4.298019 0.000000 41 H 4.097989 4.790010 4.289971 4.949520 2.475315 42 H 2.495097 7.476497 8.882469 10.717458 8.887474 43 H 3.194804 6.906400 8.552397 10.579227 9.395619 41 42 43 41 H 0.000000 42 H 6.536366 0.000000 43 H 7.010980 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202507 0.0637671 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4392616391 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000008 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1032 317. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2849 1856. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001064 0.000000084 -0.000000485 2 9 0.000000640 0.000001895 -0.000000455 3 9 0.000001241 -0.000000081 0.000000759 4 8 -0.000000486 0.000000055 -0.000000199 5 1 -0.000000333 0.000000175 -0.000000158 6 7 0.000000902 0.000000003 0.000000329 7 7 0.000000148 -0.000000139 0.000000032 8 7 0.000000275 -0.000000332 0.000000163 9 7 -0.000000371 -0.000000222 -0.000000137 10 7 -0.000000614 -0.000000761 -0.000000408 11 6 0.000000305 0.000000069 0.000000385 12 6 0.000000988 -0.000000562 0.000000703 13 6 0.000000254 -0.000000730 0.000000460 14 6 -0.000000022 -0.000000365 -0.000000021 15 6 0.000000671 0.000000439 0.000000102 16 6 0.000000325 0.000000936 -0.000000171 17 6 0.000000669 0.000001443 -0.000000254 18 6 0.000001354 0.000001161 0.000000227 19 6 0.000001597 0.000000692 0.000000399 20 6 0.000001055 0.000000382 0.000000205 21 6 0.000000088 -0.000000296 0.000000266 22 6 -0.000000157 -0.000000107 -0.000000048 23 6 -0.000001063 0.000000055 -0.000000574 24 6 -0.000000728 -0.000000190 -0.000000252 25 6 -0.000000695 -0.000000224 -0.000000248 26 6 -0.000001151 -0.000000155 -0.000000528 27 6 -0.000001127 -0.000000146 -0.000000444 28 6 -0.000000740 -0.000000505 -0.000000163 29 6 -0.000000249 -0.000000511 0.000000128 30 6 -0.000000266 -0.000000453 0.000000044 31 6 -0.000000694 -0.000000311 0.000000192 32 1 0.000000219 0.000000376 -0.000000063 33 1 0.000001219 -0.000000608 0.000000838 34 1 -0.000000110 0.000000868 -0.000000413 35 1 0.000001516 0.000001627 0.000000105 36 1 0.000000363 -0.000000538 0.000000389 37 1 -0.000001598 0.000000144 -0.000000823 38 1 -0.000001562 -0.000000026 -0.000000752 39 1 -0.000001517 -0.000000177 -0.000000681 40 1 0.000000118 -0.000000653 0.000000312 41 1 0.000000092 -0.000000475 0.000000247 42 1 0.000000589 -0.000000843 0.000000617 43 1 -0.000000082 -0.000000993 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000054 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 6.91D-11 DEPred=-3.41D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.34746621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42621 0.57379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 -0.00000 0.00000 -0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.313615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734401 5.275637 7.319843 2 9 0 -1.123712 7.877728 3.771890 3 9 0 3.834739 9.718653 3.963115 4 8 0 3.139287 5.677178 4.877667 5 1 0 3.376067 5.429667 3.957834 6 7 0 5.317199 7.407695 0.969237 7 7 0 4.494030 6.002645 2.518447 8 7 0 4.996597 7.113340 3.109822 9 7 0 2.017288 7.547424 8.471933 10 7 0 -0.449299 9.374749 15.437140 11 6 0 4.706625 6.229367 1.236550 12 6 0 5.477595 7.936983 2.169255 13 6 0 4.934299 7.259669 4.554754 14 6 0 3.530816 6.986915 5.059497 15 6 0 2.381023 8.044352 4.920940 16 6 0 1.044942 7.519975 4.567142 17 6 0 0.091339 8.347348 4.105474 18 6 0 0.283896 9.777814 4.192937 19 6 0 1.559321 10.217576 4.182283 20 6 0 2.589769 9.395656 4.384920 21 6 0 3.040261 7.614722 6.291612 22 6 0 2.291218 6.927556 7.363594 23 6 0 1.091160 5.481723 8.896178 24 6 0 1.333735 6.743518 9.357610 25 6 0 0.942740 7.293567 10.668701 26 6 0 0.245967 6.522739 11.606132 27 6 0 -0.114180 7.052553 12.832152 28 6 0 0.220559 8.374462 13.142572 29 6 0 0.916319 9.154800 12.215258 30 6 0 1.271336 8.614213 10.991353 31 6 0 -0.150165 8.927955 14.412068 32 1 0 4.411194 5.520653 0.476208 33 1 0 5.924889 8.892591 2.399262 34 1 0 0.837911 6.466499 4.696087 35 1 0 -0.579269 10.398119 4.428246 36 1 0 3.647453 8.419870 6.691298 37 1 0 0.581945 4.666760 9.388042 38 1 0 -0.021356 5.496644 11.382618 39 1 0 -0.653747 6.447307 13.551166 40 1 0 1.175582 10.179251 12.456119 41 1 0 1.810218 9.212291 10.267648 42 1 0 5.279377 8.256035 4.811009 43 1 0 5.595632 6.521796 5.015383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246680 0.000000 3 F 5.951422 5.292618 0.000000 4 O 2.845903 4.923243 4.201616 0.000000 5 H 3.744583 5.125972 4.313445 0.981540 0.000000 6 N 7.596862 7.039967 4.062207 4.797272 4.075818 7 N 5.585472 6.053601 4.041095 2.739923 1.910492 8 N 5.634125 6.203291 2.977529 2.938953 2.485960 9 N 2.562880 5.662631 5.324171 4.204218 5.168005 10 N 9.352100 11.780236 12.252531 11.749572 12.726806 11 C 6.837410 6.567943 4.513253 4.002399 3.132936 12 C 6.900929 6.793321 3.015171 4.232009 3.728547 13 C 4.671344 6.139574 2.757837 2.414668 2.476552 14 C 3.356300 4.910816 2.959190 1.379046 1.913800 15 C 3.720032 3.692052 2.415367 2.486031 2.958761 16 C 3.617979 2.337407 3.603054 2.806886 3.189795 17 C 4.739960 1.344683 3.989208 4.125054 4.395918 18 C 5.670194 2.401868 3.558765 5.043543 5.340710 19 C 5.856423 3.583571 2.339762 4.857474 5.125916 20 C 5.130300 4.058307 1.353586 3.791022 4.065678 21 C 2.869468 4.874099 3.237224 2.400650 3.214615 22 C 1.743788 5.046277 4.662181 2.909037 3.875535 23 C 1.714952 6.074934 7.057896 4.514582 5.441577 24 C 2.543167 6.206911 6.648837 4.946412 5.920719 25 C 3.989188 7.223398 7.694776 6.401063 7.377733 26 C 4.705632 8.067674 9.028225 7.372823 8.335995 27 C 6.079492 9.153601 10.067863 8.703478 9.673113 28 C 6.767466 9.479635 9.956484 9.170767 10.148323 29 C 6.299385 8.779698 8.771144 8.418770 9.386801 30 C 4.984024 7.641944 7.562205 7.035095 8.002601 31 C 8.196991 10.736114 11.210944 10.596831 11.574253 32 H 7.352592 6.859484 5.487625 4.584223 3.633385 33 H 7.406394 7.252367 2.738018 4.923510 4.573563 34 H 3.017605 2.587213 4.482715 2.439740 2.839415 35 H 6.320935 2.660750 4.490154 6.026352 6.368005 36 H 3.733770 5.619687 3.027358 3.327138 4.060393 37 H 2.444654 6.690347 8.095191 5.282464 6.154373 38 H 4.431441 8.050337 9.367169 7.234407 8.165439 39 H 6.775356 9.894504 11.080565 9.497883 10.455000 40 H 7.123134 9.273597 8.911475 9.030932 9.981059 41 H 4.918591 7.251474 6.640950 6.581439 7.521561 42 H 5.267246 6.497879 2.223770 3.351855 3.512670 43 H 4.666107 6.966664 3.798408 2.601149 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630580 6.149549 0.000000 10 N 15.698473 14.237283 13.665085 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200641 14.602466 13 C 3.608941 2.433207 1.453658 4.892448 12.324083 14 C 4.483129 2.890243 2.442484 3.774872 11.368314 15 C 4.964114 3.795437 3.314840 3.603997 10.971378 16 C 5.586565 4.289015 4.231396 4.024128 11.127885 17 C 6.166729 5.234499 5.155158 4.838917 11.390983 18 C 6.429918 5.897546 5.521061 5.127289 11.275289 19 C 5.686892 5.398751 4.754084 5.073513 11.463713 20 C 4.801850 4.315375 3.553542 4.521877 11.462458 21 C 5.792667 4.353046 3.768610 2.409316 9.945623 22 C 7.090479 5.402156 5.044617 1.299112 8.870251 23 C 9.187229 7.247506 7.169137 2.303219 7.766135 24 C 9.309884 7.570371 7.251772 1.377656 6.860268 25 C 10.640890 8.983585 8.579213 2.458635 5.385824 26 C 11.817110 10.045027 9.752158 3.743095 4.826384 27 C 13.052002 11.345062 10.983963 4.878479 3.505833 28 C 13.232553 11.694448 11.182891 5.072188 2.591202 29 C 12.202177 10.805751 10.184557 4.219985 3.506254 30 C 10.875087 9.433779 8.845831 2.835835 4.827424 31 C 14.591537 13.099015 12.550806 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195924 33 H 2.149227 3.226973 2.128933 7.345485 14.520642 34 H 5.902481 4.280711 4.497701 4.100774 11.202011 35 H 7.461616 6.978960 6.604415 5.587484 11.057121 36 H 6.046035 4.896158 4.044031 2.566955 9.704892 37 H 10.040500 8.017502 8.055493 3.346295 7.734353 38 H 11.857099 9.960837 9.809828 4.102908 5.626899 39 H 13.959924 12.182702 11.890823 5.843226 3.488354 40 H 12.521302 11.278895 10.552405 4.848579 3.489118 41 H 10.100294 8.806520 8.111294 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954364 12.123693 43 H 4.151342 2.778081 2.083249 5.079783 12.381178 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719886 4.143918 2.696115 1.568246 0.000000 16 C 5.115314 5.056893 3.898077 2.589621 1.478262 17 C 5.832447 5.738388 4.983889 3.819808 2.449376 18 C 6.394704 5.870133 5.300775 4.368356 2.816526 19 C 5.872706 4.960469 4.503156 3.885030 2.437972 20 C 4.941528 3.921280 3.176177 2.672574 1.468644 21 C 5.499966 4.799820 2.594247 1.467274 1.580480 22 C 6.622863 6.176819 3.871144 2.617057 2.687351 23 C 8.502968 8.397655 6.064550 4.789327 4.902380 24 C 8.808653 8.382624 6.024774 4.833238 4.740572 25 C 10.211015 9.655024 7.301647 6.185091 5.972361 26 C 11.292111 10.882310 8.499733 7.339219 7.180917 27 C 12.584744 12.072594 9.697698 8.585131 8.354458 28 C 12.902696 12.175446 9.859651 8.844162 8.507162 29 C 11.977337 11.100022 8.855451 7.920874 7.522335 30 C 10.613429 9.796972 7.528738 6.552883 6.197262 31 C 14.299127 13.510743 11.216130 10.236593 9.862513 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054631 4.431406 34 H 5.195342 5.483965 4.174864 2.766702 2.218418 35 H 7.450241 6.917068 6.345494 5.378437 3.813960 36 H 5.972807 4.902191 2.750793 2.174797 2.208852 37 H 9.268309 9.315183 7.001917 5.728461 5.882160 38 H 11.217548 11.003625 8.618962 7.404100 7.349526 39 H 13.432455 13.013854 10.621752 9.482099 9.286613 40 H 12.407602 11.373419 9.224071 8.393340 7.924002 41 H 9.942220 8.981093 6.797777 5.919256 5.502471 42 H 4.148757 2.668323 1.085122 2.174828 2.908152 43 H 3.892996 3.180743 1.092702 2.117014 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773040 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743271 4.084232 3.662963 2.647668 22 C 3.118382 4.179787 4.712364 4.634721 3.879838 23 C 4.785098 5.671181 6.420946 6.698379 6.157609 24 C 4.861572 5.630342 6.081362 6.237306 5.774003 25 C 6.106614 6.701588 6.967143 7.141682 6.827693 26 C 7.154036 7.720944 8.096445 8.395847 8.117448 27 C 8.358974 8.824604 9.067610 9.361528 9.173723 28 C 8.657237 9.038062 9.059215 9.245330 9.129757 29 C 7.821949 8.191530 8.071292 8.128446 8.010783 30 C 6.520667 6.991347 6.967601 7.001224 6.781878 31 C 10.016649 10.325759 10.263591 10.451505 10.405271 32 H 5.662569 6.310541 6.998006 6.627915 5.797523 33 H 5.513407 6.102356 5.985123 4.898258 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397464 4.404468 3.726553 2.718498 37 H 5.621057 6.457007 7.293889 7.672466 7.171126 38 H 7.188990 7.816395 8.373357 8.753888 8.425440 39 H 9.205914 9.663664 9.977370 10.338692 10.160375 40 H 8.326151 8.617698 8.320844 8.282819 8.231537 41 H 5.995444 6.455622 6.289006 6.172942 5.936987 42 H 4.304845 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870077 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269084 2.794622 29 C 6.478623 5.512678 4.953621 3.762269 2.420067 30 C 5.120122 4.128633 3.772892 2.484454 1.398636 31 C 8.822992 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342327 9.050969 9.478685 10.911477 33 H 5.010431 6.458290 8.786858 8.609055 9.785822 34 H 2.952027 3.072502 4.321421 4.695996 6.030519 35 H 4.931575 5.375944 6.850087 6.427622 7.134286 36 H 1.084756 2.125642 4.475358 3.908026 4.940017 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148450 6.475073 6.207043 7.351553 43 H 3.058295 4.074050 6.035942 6.088339 7.362408 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925960 13.247456 13.643403 12.776012 11.401627 33 H 11.073970 12.194314 12.174833 11.023081 9.775330 34 H 6.935581 8.212520 8.681276 7.985678 6.665651 35 H 8.198880 9.057304 8.981892 8.026218 7.048505 36 H 6.270949 7.330042 7.305107 6.205912 4.916724 37 H 2.911608 4.247174 5.289059 5.314834 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632105 9.740511 9.747851 8.641004 7.374913 43 H 8.488633 9.694614 9.918417 8.981475 7.667462 31 32 33 34 35 31 C 0.000000 32 H 15.054033 0.000000 33 H 13.461613 4.166459 0.000000 34 H 10.071511 5.609845 6.085941 0.000000 35 H 10.100604 8.019539 6.977640 4.187812 0.000000 36 H 8.619184 6.900443 4.881778 3.961067 5.186526 37 H 6.628317 9.737201 9.759495 5.031801 7.667885 38 H 4.579088 11.772760 11.295618 6.810922 8.526372 39 H 2.673641 14.052290 13.176602 8.979857 9.941938 40 H 2.673776 13.254811 11.196062 8.609103 8.220350 41 H 4.593491 10.782652 8.885057 6.287054 6.419848 42 H 11.050418 5.198708 2.576512 4.789809 6.249701 43 H 11.273929 4.796800 3.545866 4.768744 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634297 2.242992 0.000000 39 H 8.333613 4.693494 2.450771 0.000000 40 H 6.514501 6.336644 4.950947 4.298020 0.000000 41 H 4.098004 4.790011 4.289971 4.949520 2.475314 42 H 2.495097 7.476496 8.882458 10.717453 8.887497 43 H 3.194805 6.906400 8.552378 10.579220 9.395658 41 42 43 41 H 0.000000 42 H 6.536391 0.000000 43 H 7.011021 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202513 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4397062523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000022 0.000020 -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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2220 2134. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3129 2942. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001023 -0.000000071 -0.000000533 2 9 0.000000595 0.000001891 -0.000000475 3 9 0.000001636 -0.000000022 0.000000556 4 8 -0.000000444 0.000000038 -0.000000230 5 1 -0.000000368 0.000000046 -0.000000237 6 7 0.000000949 -0.000000036 0.000000315 7 7 0.000000124 0.000000040 0.000000060 8 7 0.000000357 -0.000000390 0.000000275 9 7 -0.000000383 -0.000000326 0.000000151 10 7 -0.000000601 -0.000000684 -0.000000262 11 6 0.000000268 -0.000000119 0.000000265 12 6 0.000000920 -0.000000438 0.000000845 13 6 0.000000272 -0.000000648 0.000000331 14 6 0.000000035 -0.000000255 0.000000056 15 6 0.000000538 0.000000067 0.000000218 16 6 0.000000262 0.000000908 -0.000000215 17 6 0.000000891 0.000001485 -0.000000187 18 6 0.000001380 0.000001299 0.000000151 19 6 0.000001125 0.000000784 0.000000342 20 6 0.000000960 0.000000353 0.000000534 21 6 0.000000160 -0.000000208 0.000000054 22 6 -0.000000374 -0.000000062 -0.000000005 23 6 -0.000001103 0.000000146 -0.000000519 24 6 -0.000000694 -0.000000024 -0.000000391 25 6 -0.000000733 -0.000000264 -0.000000264 26 6 -0.000001135 -0.000000079 -0.000000661 27 6 -0.000001265 -0.000000433 -0.000000553 28 6 -0.000000664 -0.000000495 -0.000000283 29 6 -0.000000046 -0.000000403 -0.000000046 30 6 -0.000000227 -0.000000580 -0.000000003 31 6 -0.000000815 -0.000000280 0.000000411 32 1 0.000000218 0.000000345 -0.000000074 33 1 0.000001233 -0.000000623 0.000000837 34 1 -0.000000080 0.000000967 -0.000000430 35 1 0.000001600 0.000001527 0.000000095 36 1 0.000000394 -0.000000517 0.000000423 37 1 -0.000001556 0.000000156 -0.000000835 38 1 -0.000001630 0.000000056 -0.000000762 39 1 -0.000001607 -0.000000130 -0.000000658 40 1 0.000000202 -0.000000665 0.000000402 41 1 0.000000152 -0.000000527 0.000000312 42 1 0.000000599 -0.000000839 0.000000636 43 1 -0.000000121 -0.000000989 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000664 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 0.000000094 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.50D-11 DEPred=-2.31D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.03783803D-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: 0.18653 0.81347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 0.00000 0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 0.00000 -0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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-0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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 0.000024 0.000004 NO Predicted change in Energy=-3.839693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734442 5.275624 7.319857 2 9 0 -1.123718 7.877725 3.771933 3 9 0 3.834734 9.718652 3.963109 4 8 0 3.139294 5.677176 4.877664 5 1 0 3.376071 5.429666 3.957830 6 7 0 5.317182 7.407699 0.969223 7 7 0 4.494023 6.002647 2.518437 8 7 0 4.996592 7.113343 3.109810 9 7 0 2.017298 7.547422 8.471933 10 7 0 -0.449339 9.374763 15.437118 11 6 0 4.706612 6.229371 1.236539 12 6 0 5.477585 7.936986 2.169241 13 6 0 4.934302 7.259670 4.554742 14 6 0 3.530823 6.986913 5.059494 15 6 0 2.381029 8.044350 4.920948 16 6 0 1.044945 7.519973 4.567162 17 6 0 0.091337 8.347346 4.105505 18 6 0 0.283893 9.777811 4.192968 19 6 0 1.559319 10.217573 4.182301 20 6 0 2.589769 9.395654 4.384927 21 6 0 3.040277 7.614717 6.291614 22 6 0 2.291240 6.927550 7.363598 23 6 0 1.091194 5.481712 8.896188 24 6 0 1.333751 6.743513 9.357613 25 6 0 0.942744 7.293567 10.668698 26 6 0 0.245941 6.522750 11.606115 27 6 0 -0.114217 7.052567 12.832130 28 6 0 0.220541 8.374469 13.142559 29 6 0 0.916331 9.154797 12.215259 30 6 0 1.271357 8.614206 10.991358 31 6 0 -0.150194 8.927966 14.412050 32 1 0 4.411177 5.520657 0.476197 33 1 0 5.924878 8.892595 2.399246 34 1 0 0.837915 6.466496 4.696108 35 1 0 -0.579269 10.398116 4.428289 36 1 0 3.647472 8.419865 6.691298 37 1 0 0.581990 4.666746 9.388057 38 1 0 -0.021401 5.496661 11.382593 39 1 0 -0.653808 6.447330 13.551134 40 1 0 1.175608 10.179242 12.456127 41 1 0 1.810262 9.212276 10.267663 42 1 0 5.279380 8.256037 4.810996 43 1 0 5.595640 6.521798 5.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246691 0.000000 3 F 5.951427 5.292619 0.000000 4 O 2.845902 4.923244 4.201616 0.000000 5 H 3.744583 5.125978 4.313444 0.981540 0.000000 6 N 7.596863 7.039979 4.062205 4.797272 4.075819 7 N 5.585471 6.053609 4.041093 2.739923 1.910491 8 N 5.634122 6.203297 2.977527 2.938953 2.485960 9 N 2.562880 5.662604 5.324172 4.204219 5.168006 10 N 9.352100 11.780172 12.252528 11.749575 12.726807 11 C 6.837410 6.567956 4.513251 4.002399 3.132936 12 C 6.900928 6.793330 3.015170 4.232009 3.728547 13 C 4.671338 6.139576 2.757838 2.414668 2.476551 14 C 3.356298 4.910816 2.959192 1.379046 1.913800 15 C 3.720038 3.692053 2.415368 2.486032 2.958763 16 C 3.617988 2.337407 3.603054 2.806886 3.189799 17 C 4.739971 1.344683 3.989208 4.125055 4.395923 18 C 5.670204 2.401868 3.558765 5.043544 5.340713 19 C 5.856431 3.583570 2.339762 4.857475 5.125918 20 C 5.130307 4.058307 1.353586 3.791022 4.065679 21 C 2.869468 4.874097 3.237227 2.400651 3.214616 22 C 1.743788 5.046269 4.662183 2.909037 3.875536 23 C 1.714952 6.074924 7.057899 4.514582 5.441577 24 C 2.543167 6.206884 6.648838 4.946413 5.920720 25 C 3.989188 7.223356 7.694776 6.401064 7.377734 26 C 4.705632 8.067610 9.028221 7.372824 8.335995 27 C 6.079492 9.153532 10.067858 8.703480 9.673114 28 C 6.767466 9.479579 9.956482 9.170768 10.148325 29 C 6.299385 8.779662 8.771145 8.418771 9.386802 30 C 4.984024 7.641916 7.562208 7.035096 8.002602 31 C 8.196991 10.736053 11.210941 10.596833 11.574254 32 H 7.352593 6.859498 5.487622 4.584222 3.633385 33 H 7.406392 7.252375 2.738017 4.923510 4.573563 34 H 3.017614 2.587213 4.482714 2.439740 2.839420 35 H 6.320945 2.660751 4.490154 6.026352 6.368009 36 H 3.733767 5.619685 3.027364 3.327139 4.060394 37 H 2.444654 6.690342 8.095194 5.282463 6.154373 38 H 4.431441 8.050261 9.367162 7.234409 8.165440 39 H 6.775356 9.894423 11.080559 9.497885 10.455001 40 H 7.123134 9.273570 8.911478 9.030933 9.981060 41 H 4.918591 7.251467 6.640957 6.581439 7.521562 42 H 5.267241 6.497879 2.223770 3.351856 3.512670 43 H 4.666099 6.966666 3.798408 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149551 0.000000 10 N 15.698474 14.237286 13.665091 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602472 13 C 3.608941 2.433207 1.453658 4.892453 12.324095 14 C 4.483130 2.890243 2.442484 3.774873 11.368316 15 C 4.964116 3.795439 3.314840 3.603988 10.971364 16 C 5.586572 4.289020 4.231399 4.024110 11.127852 17 C 6.166739 5.234505 5.155163 4.838894 11.390934 18 C 6.429927 5.897551 5.521065 5.127267 11.275238 19 C 5.686898 5.398753 4.754086 5.073499 11.463679 20 C 4.801852 4.315376 3.553543 4.521870 11.462441 21 C 5.792668 4.353047 3.768610 2.409316 9.945624 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187229 7.247505 7.169137 2.303219 7.766135 24 C 9.309885 7.570372 7.251774 1.377656 6.860268 25 C 10.640891 8.983586 8.579217 2.458635 5.385824 26 C 11.817111 10.045029 9.752164 3.743095 4.826383 27 C 13.052003 11.345064 10.983969 4.878479 3.505832 28 C 13.232555 11.694450 11.182896 5.072188 2.591202 29 C 12.202179 10.805752 10.184560 4.219985 3.506254 30 C 10.875088 9.433780 8.845833 2.835835 4.827424 31 C 14.591539 13.099018 12.550812 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195922 33 H 2.149227 3.226973 2.128932 7.345488 14.520649 34 H 5.902488 4.280716 4.497705 4.100756 11.201980 35 H 7.461626 6.978966 6.604418 5.587457 11.057055 36 H 6.046036 4.896158 4.044030 2.566960 9.704899 37 H 10.040500 8.017501 8.055491 3.346295 7.734352 38 H 11.857099 9.960840 9.809834 4.102908 5.626898 39 H 13.959925 12.182705 11.890830 5.843226 3.488353 40 H 12.521304 11.278896 10.552407 4.848579 3.489119 41 H 10.100296 8.806520 8.111294 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954369 12.123706 43 H 4.151341 2.778081 2.083250 5.079792 12.381199 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719889 4.143920 2.696114 1.568246 0.000000 16 C 5.115320 5.056898 3.898078 2.589621 1.478262 17 C 5.832456 5.738395 4.983891 3.819808 2.449376 18 C 6.394712 5.870139 5.300775 4.368356 2.816526 19 C 5.872710 4.960473 4.503156 3.885030 2.437972 20 C 4.941530 3.921282 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594246 1.467274 1.580480 22 C 6.622864 6.176819 3.871144 2.617057 2.687349 23 C 8.502968 8.397655 6.064550 4.789326 4.902379 24 C 8.808653 8.382626 6.024778 4.833239 4.740566 25 C 10.211015 9.655026 7.301653 6.185092 5.972351 26 C 11.292111 10.882314 8.499744 7.339220 7.180901 27 C 12.584744 12.072599 9.697711 8.585133 8.354442 28 C 12.902697 12.175451 9.859661 8.844163 8.507149 29 C 11.977338 11.100025 8.855456 7.920875 7.522327 30 C 10.613430 9.796975 7.528742 6.552883 6.197256 31 C 14.299128 13.510747 11.216141 10.236595 9.862499 32 H 1.080591 3.137239 4.464567 4.891987 5.499667 33 H 3.151004 1.079890 2.879904 4.054632 4.431407 34 H 5.195349 5.483970 4.174865 2.766701 2.218418 35 H 7.450250 6.917075 6.345494 5.378436 3.813960 36 H 5.972808 4.902191 2.750791 2.174797 2.208852 37 H 9.268309 9.315182 7.001915 5.728460 5.882161 38 H 11.217547 11.003630 8.618975 7.404102 7.349506 39 H 13.432455 13.013859 10.621767 9.482101 9.286593 40 H 12.407603 11.373422 9.224075 8.393341 7.923997 41 H 9.942221 8.981094 6.797776 5.919257 5.502471 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638951 3.743269 4.084231 3.662963 2.647669 22 C 3.118377 4.179780 4.712359 4.634718 3.879838 23 C 4.785093 5.671174 6.420941 6.698377 6.157609 24 C 4.861555 5.630320 6.081342 6.237293 5.773997 25 C 6.106591 6.701555 6.967111 7.141661 6.827682 26 C 7.154001 7.720894 8.096395 8.395814 8.117430 27 C 8.358937 8.824550 9.067556 9.361492 9.173704 28 C 8.657208 9.038018 9.059170 9.245300 9.129742 29 C 7.821930 8.191501 8.071262 8.128427 8.010774 30 C 6.520653 6.991325 6.967580 7.001212 6.781873 31 C 10.016617 10.325711 10.263542 10.451472 10.405255 32 H 5.662576 6.310552 6.998015 6.627920 5.797525 33 H 5.513411 6.102362 5.985128 4.898261 3.913943 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477773 4.397463 4.404467 3.726554 2.718501 37 H 5.621056 6.457005 7.293888 7.672467 7.171127 38 H 7.188949 7.816336 8.373300 8.753850 8.425419 39 H 9.205872 9.663601 9.977307 10.338650 10.160352 40 H 8.326137 8.617677 8.320822 8.282807 8.231533 41 H 5.995442 6.455617 6.289002 6.172943 5.936990 42 H 4.304844 5.236587 5.258578 4.252262 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702741 4.228292 32 H 6.331155 7.342327 9.050969 9.478685 10.911476 33 H 5.010431 6.458291 8.786858 8.609057 9.785826 34 H 2.952024 3.072495 4.321415 4.695979 6.030495 35 H 4.931572 5.375936 6.850080 6.427597 7.134245 36 H 1.084756 2.125643 4.475359 3.908030 4.940022 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737083 2.160577 39 H 8.228589 6.869462 5.064185 4.650132 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759910 4.148450 6.475073 6.207048 7.351560 43 H 3.058294 4.074051 6.035941 6.088346 7.362420 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643401 12.776012 11.401628 33 H 11.073976 12.194320 12.174838 11.023085 9.775333 34 H 6.935546 8.212484 8.681247 7.985658 6.665636 35 H 8.198819 9.057236 8.981834 8.026180 7.048477 36 H 6.270956 7.330050 7.305114 6.205917 4.916727 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632117 9.740525 9.747862 8.641011 7.374917 43 H 8.488654 9.694637 9.918434 8.981485 7.667468 31 32 33 34 35 31 C 0.000000 32 H 15.054031 0.000000 33 H 13.461620 4.166458 0.000000 34 H 10.071481 5.609853 6.085945 0.000000 35 H 10.100541 8.019550 6.977645 4.187812 0.000000 36 H 8.619190 6.900444 4.881778 3.961065 5.186523 37 H 6.628317 9.737201 9.759495 5.031798 7.667883 38 H 4.579089 11.772756 11.295624 6.810880 8.526302 39 H 2.673641 14.052286 13.176609 8.979815 9.941859 40 H 2.673776 13.254811 11.196065 8.609089 8.220321 41 H 4.593491 10.782653 8.885058 6.287050 6.419842 42 H 11.050429 5.198708 2.576512 4.789808 6.249698 43 H 11.273948 4.796800 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634305 2.242992 0.000000 39 H 8.333622 4.693493 2.450771 0.000000 40 H 6.514505 6.336643 4.950947 4.298020 0.000000 41 H 4.098005 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476495 8.882472 10.717469 8.887501 43 H 3.194802 6.906398 8.552405 10.579247 9.395663 41 42 43 41 H 0.000000 42 H 6.536389 0.000000 43 H 7.011018 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202520 0.0637673 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4401784969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000040 -0.000026 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2528 1754. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 0.000000121 -0.000000539 2 9 0.000000651 0.000001945 -0.000000458 3 9 0.000001150 -0.000000165 0.000000691 4 8 -0.000000445 -0.000000016 -0.000000185 5 1 -0.000000398 0.000000120 -0.000000232 6 7 0.000000871 -0.000000187 0.000000548 7 7 0.000000025 -0.000000089 0.000000095 8 7 0.000000469 -0.000000452 0.000000442 9 7 -0.000000214 -0.000000224 0.000000017 10 7 -0.000000641 -0.000000564 -0.000000038 11 6 0.000000401 0.000000138 0.000000033 12 6 0.000000868 -0.000000349 0.000000556 13 6 0.000000275 -0.000000623 0.000000356 14 6 0.000000171 -0.000000164 0.000000070 15 6 0.000000397 0.000000354 0.000000102 16 6 0.000000434 0.000000824 -0.000000185 17 6 0.000000635 0.000001319 -0.000000211 18 6 0.000001225 0.000001250 0.000000071 19 6 0.000001649 0.000000776 0.000000416 20 6 0.000001326 0.000000356 0.000000453 21 6 0.000000086 -0.000000231 0.000000193 22 6 -0.000000439 -0.000000192 -0.000000158 23 6 -0.000001226 0.000000038 -0.000000589 24 6 -0.000000721 -0.000000147 -0.000000295 25 6 -0.000000729 -0.000000229 -0.000000245 26 6 -0.000001180 -0.000000142 -0.000000471 27 6 -0.000001164 -0.000000292 -0.000000504 28 6 -0.000000650 -0.000000397 -0.000000196 29 6 -0.000000239 -0.000000533 0.000000052 30 6 -0.000000250 -0.000000387 0.000000052 31 6 -0.000000733 -0.000000543 -0.000000080 32 1 0.000000208 0.000000320 -0.000000028 33 1 0.000001256 -0.000000636 0.000000849 34 1 -0.000000096 0.000000974 -0.000000435 35 1 0.000001481 0.000001590 0.000000110 36 1 0.000000381 -0.000000546 0.000000389 37 1 -0.000001540 0.000000164 -0.000000813 38 1 -0.000001525 0.000000022 -0.000000746 39 1 -0.000001509 -0.000000151 -0.000000652 40 1 0.000000134 -0.000000665 0.000000347 41 1 0.000000099 -0.000000515 0.000000254 42 1 0.000000598 -0.000000859 0.000000634 43 1 -0.000000134 -0.000001013 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000652 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 0.000000029 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -2.50D-11 DEPred=-3.84D-11 R= 6.51D-01 Trust test= 6.51D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.52782369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79438 0.20562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 -0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.910858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734422 5.275632 7.319850 2 9 0 -1.123717 7.877719 3.771912 3 9 0 3.834731 9.718652 3.963106 4 8 0 3.139293 5.677178 4.877667 5 1 0 3.376071 5.429668 3.957832 6 7 0 5.317194 7.407697 0.969230 7 7 0 4.494027 6.002648 2.518442 8 7 0 4.996596 7.113344 3.109816 9 7 0 2.017293 7.547424 8.471933 10 7 0 -0.449316 9.374756 15.437131 11 6 0 4.706620 6.229370 1.236545 12 6 0 5.477592 7.936985 2.169248 13 6 0 4.934300 7.259673 4.554748 14 6 0 3.530820 6.986916 5.059495 15 6 0 2.381025 8.044351 4.920943 16 6 0 1.044943 7.519971 4.567151 17 6 0 0.091336 8.347342 4.105489 18 6 0 0.283890 9.777808 4.192951 19 6 0 1.559315 10.217571 4.182290 20 6 0 2.589765 9.395654 4.384921 21 6 0 3.040268 7.614721 6.291613 22 6 0 2.291229 6.927554 7.363596 23 6 0 1.091179 5.481718 8.896184 24 6 0 1.333743 6.743516 9.357612 25 6 0 0.942742 7.293568 10.668700 26 6 0 0.245944 6.522749 11.606119 27 6 0 -0.114208 7.052564 12.832137 28 6 0 0.220551 8.374466 13.142566 29 6 0 0.916337 9.154795 12.215264 30 6 0 1.271358 8.614206 10.991361 31 6 0 -0.150178 8.927960 14.412060 32 1 0 4.411188 5.520655 0.476203 33 1 0 5.924886 8.892594 2.399254 34 1 0 0.837914 6.466494 4.696097 35 1 0 -0.579274 10.398111 4.428267 36 1 0 3.647460 8.419870 6.691297 37 1 0 0.581970 4.666753 9.388051 38 1 0 -0.021398 5.496660 11.382597 39 1 0 -0.653796 6.447325 13.551142 40 1 0 1.175615 10.179240 12.456133 41 1 0 1.810259 9.212277 10.267665 42 1 0 5.279376 8.256040 4.811002 43 1 0 5.595637 6.521802 5.015376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246683 0.000000 3 F 5.951425 5.292618 0.000000 4 O 2.845903 4.923244 4.201615 0.000000 5 H 3.744583 5.125974 4.313442 0.981540 0.000000 6 N 7.596863 7.039977 4.062204 4.797273 4.075819 7 N 5.585471 6.053604 4.041090 2.739922 1.910491 8 N 5.634124 6.203295 2.977526 2.938953 2.485960 9 N 2.562880 5.662617 5.324174 4.204219 5.168005 10 N 9.352100 11.780207 12.252534 11.749574 12.726807 11 C 6.837410 6.567951 4.513249 4.002399 3.132936 12 C 6.900929 6.793330 3.015170 4.232010 3.728548 13 C 4.671341 6.139575 2.757838 2.414668 2.476552 14 C 3.356299 4.910816 2.959191 1.379046 1.913800 15 C 3.720034 3.692053 2.415368 2.486031 2.958761 16 C 3.617982 2.337407 3.603053 2.806886 3.189796 17 C 4.739964 1.344683 3.989207 4.125055 4.395920 18 C 5.670197 2.401868 3.558764 5.043543 5.340711 19 C 5.856425 3.583570 2.339762 4.857474 5.125915 20 C 5.130303 4.058308 1.353586 3.791022 4.065677 21 C 2.869468 4.874098 3.237227 2.400651 3.214616 22 C 1.743788 5.046272 4.662184 2.909037 3.875535 23 C 1.714952 6.074927 7.057899 4.514582 5.441577 24 C 2.543167 6.206897 6.648840 4.946412 5.920720 25 C 3.989188 7.223377 7.694779 6.401064 7.377734 26 C 4.705632 8.067634 9.028225 7.372824 8.335995 27 C 6.079492 9.153560 10.067863 8.703479 9.673114 28 C 6.767466 9.479608 9.956487 9.170768 10.148324 29 C 6.299385 8.779689 8.771150 8.418770 9.386802 30 C 4.984024 7.641939 7.562212 7.035096 8.002601 31 C 8.196991 10.736086 11.210947 10.596832 11.574254 32 H 7.352592 6.859491 5.487620 4.584222 3.633385 33 H 7.406394 7.252377 2.738020 4.923511 4.573564 34 H 3.017608 2.587213 4.482714 2.439740 2.839416 35 H 6.320937 2.660751 4.490154 6.026352 6.368006 36 H 3.733769 5.619686 3.027364 3.327139 4.060393 37 H 2.444654 6.690343 8.095194 5.282464 6.154373 38 H 4.431440 8.050284 9.367165 7.234408 8.165440 39 H 6.775356 9.894452 11.080563 9.497885 10.455001 40 H 7.123134 9.273598 8.911484 9.030932 9.981060 41 H 4.918591 7.251487 6.640961 6.581439 7.521561 42 H 5.267244 6.497880 2.223771 3.351856 3.512670 43 H 4.666104 6.966666 3.798409 2.601150 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630580 6.149550 0.000000 10 N 15.698475 14.237284 13.665088 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431584 12 C 1.321332 2.197953 1.339556 7.200643 14.602470 13 C 3.608941 2.433207 1.453658 4.892450 12.324089 14 C 4.483130 2.890242 2.442484 3.774873 11.368315 15 C 4.964117 3.795436 3.314840 3.603993 10.971373 16 C 5.586570 4.289016 4.231398 4.024120 11.127871 17 C 6.166737 5.234500 5.155161 4.838906 11.390961 18 C 6.429926 5.897547 5.521064 5.127278 11.275266 19 C 5.686897 5.398750 4.754085 5.073507 11.463699 20 C 4.801852 4.315373 3.553543 4.521874 11.462452 21 C 5.792668 4.353046 3.768610 2.409316 9.945624 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247505 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251773 1.377656 6.860268 25 C 10.640891 8.983585 8.579215 2.458635 5.385824 26 C 11.817111 10.045028 9.752162 3.743095 4.826384 27 C 13.052004 11.345063 10.983967 4.878479 3.505833 28 C 13.232555 11.694448 11.182893 5.072188 2.591202 29 C 12.202179 10.805751 10.184558 4.219985 3.506254 30 C 10.875089 9.433779 8.845831 2.835835 4.827425 31 C 14.591540 13.099016 12.550810 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195924 33 H 2.149227 3.226973 2.128932 7.345489 14.520647 34 H 5.902487 4.280712 4.497703 4.100766 11.201998 35 H 7.461625 6.978962 6.604418 5.587470 11.057090 36 H 6.046036 4.896157 4.044031 2.566957 9.704895 37 H 10.040501 8.017501 8.055492 3.346295 7.734353 38 H 11.857100 9.960839 9.809833 4.102908 5.626899 39 H 13.959926 12.182704 11.890828 5.843226 3.488354 40 H 12.521304 11.278895 10.552404 4.848579 3.489118 41 H 10.100296 8.806519 8.111292 2.457488 5.644064 42 H 3.934505 3.309136 2.068756 4.954366 12.123699 43 H 4.151341 2.778082 2.083249 5.079787 12.381187 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070790 3.611936 1.516220 0.000000 15 C 4.719888 4.143921 2.696115 1.568245 0.000000 16 C 5.115317 5.056898 3.898078 2.589621 1.478262 17 C 5.832452 5.738395 4.983890 3.819808 2.449376 18 C 6.394708 5.870140 5.300775 4.368356 2.816526 19 C 5.872708 4.960474 4.503156 3.885030 2.437971 20 C 4.941528 3.921283 3.176177 2.672575 1.468644 21 C 5.499967 4.799822 2.594247 1.467274 1.580480 22 C 6.622864 6.176820 3.871144 2.617058 2.687350 23 C 8.502968 8.397656 6.064550 4.789327 4.902379 24 C 8.808653 8.382626 6.024776 4.833239 4.740569 25 C 10.211016 9.655026 7.301650 6.185092 5.972356 26 C 11.292111 10.882313 8.499740 7.339220 7.180907 27 C 12.584744 12.072598 9.697706 8.585133 8.354449 28 C 12.902697 12.175450 9.859656 8.844163 8.507156 29 C 11.977338 11.100024 8.855451 7.920874 7.522334 30 C 10.613430 9.796974 7.528738 6.552883 6.197263 31 C 14.299128 13.510746 11.216135 10.236595 9.862507 32 H 1.080591 3.137240 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195346 5.483970 4.174864 2.766702 2.218418 35 H 7.450247 6.917076 6.345494 5.378436 3.813960 36 H 5.972808 4.902192 2.750792 2.174797 2.208852 37 H 9.268309 9.315184 7.001916 5.728461 5.882161 38 H 11.217548 11.003630 8.618972 7.404102 7.349512 39 H 13.432455 13.013858 10.621762 9.482100 9.286601 40 H 12.407603 11.373421 9.224070 8.393341 7.924004 41 H 9.942221 8.981094 6.797772 5.919256 5.502477 42 H 4.148757 2.668323 1.085123 2.174828 2.908151 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638952 3.743270 4.084231 3.662962 2.647668 22 C 3.118379 4.179783 4.712361 4.634719 3.879838 23 C 4.785095 5.671176 6.420942 6.698377 6.157609 24 C 4.861564 5.630331 6.081352 6.237299 5.774001 25 C 6.106603 6.701572 6.967127 7.141672 6.827689 26 C 7.154015 7.720913 8.096414 8.395826 8.117437 27 C 8.358953 8.824572 9.067578 9.361507 9.173713 28 C 8.657224 9.038041 9.059194 9.245317 9.129751 29 C 7.821945 8.191523 8.071285 8.128443 8.010783 30 C 6.520666 6.991344 6.967599 7.001225 6.781881 31 C 10.016635 10.325737 10.263569 10.451491 10.405265 32 H 5.662572 6.310546 6.998010 6.627916 5.797523 33 H 5.513413 6.102365 5.985131 4.898265 3.913946 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477774 4.397463 4.404467 3.726553 2.718500 37 H 5.621056 6.457005 7.293888 7.672466 7.171127 38 H 7.188961 7.816354 8.373317 8.753860 8.425425 39 H 9.205888 9.663624 9.977329 10.338665 10.160361 40 H 8.326153 8.617700 8.320847 8.282824 8.231542 41 H 5.995454 6.455634 6.289020 6.172955 5.936997 42 H 4.304845 5.236588 5.258579 4.252263 2.951995 43 H 4.680392 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342327 9.050969 9.478685 10.911477 33 H 5.010433 6.458292 8.786860 8.609058 9.785826 34 H 2.952026 3.072499 4.321418 4.695988 6.030508 35 H 4.931572 5.375938 6.850081 6.427608 7.134265 36 H 1.084756 2.125642 4.475359 3.908028 4.940019 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726246 4.039196 2.673957 2.143562 42 H 2.759911 4.148450 6.475073 6.207046 7.351556 43 H 3.058294 4.074050 6.035942 6.088342 7.362413 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643402 12.776013 11.401628 33 H 11.073975 12.194319 12.174837 11.023084 9.775333 34 H 6.935560 8.212500 8.681263 7.985674 6.665649 35 H 8.198841 9.057263 8.981864 8.026208 7.048501 36 H 6.270953 7.330047 7.305110 6.205913 4.916724 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632112 9.740519 9.747856 8.641005 7.374912 43 H 8.488647 9.694627 9.918424 8.981475 7.667460 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461619 4.166459 0.000000 34 H 10.071498 5.609848 6.085946 0.000000 35 H 10.100574 8.019544 6.977649 4.187812 0.000000 36 H 8.619187 6.900443 4.881780 3.961067 5.186524 37 H 6.628317 9.737201 9.759496 5.031799 7.667882 38 H 4.579089 11.772757 11.295624 6.810893 8.526321 39 H 2.673641 14.052288 13.176608 8.979832 9.941887 40 H 2.673776 13.254812 11.196064 8.609104 8.220351 41 H 4.593491 10.782653 8.885058 6.287061 6.419863 42 H 11.050423 5.198708 2.576512 4.789809 6.249699 43 H 11.273937 4.796801 3.545864 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634302 2.242991 0.000000 39 H 8.333619 4.693493 2.450771 0.000000 40 H 6.514501 6.336643 4.950947 4.298020 0.000000 41 H 4.098002 4.790011 4.289971 4.949520 2.475315 42 H 2.495096 7.476496 8.882468 10.717464 8.887496 43 H 3.194804 6.906399 8.552397 10.579237 9.395654 41 42 43 41 H 0.000000 42 H 6.536385 0.000000 43 H 7.011012 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202517 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4398829584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000012 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1032 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1757 1315. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000966 0.000000051 -0.000000489 2 9 0.000000644 0.000001926 -0.000000449 3 9 0.000001400 -0.000000080 0.000000681 4 8 -0.000000441 -0.000000001 -0.000000222 5 1 -0.000000389 0.000000060 -0.000000221 6 7 0.000000855 -0.000000056 0.000000408 7 7 0.000000128 -0.000000064 0.000000079 8 7 0.000000416 -0.000000405 0.000000309 9 7 -0.000000368 -0.000000221 -0.000000055 10 7 -0.000000722 -0.000000570 -0.000000030 11 6 0.000000328 0.000000030 0.000000208 12 6 0.000000914 -0.000000438 0.000000678 13 6 0.000000256 -0.000000662 0.000000360 14 6 0.000000047 -0.000000193 0.000000102 15 6 0.000000558 0.000000271 0.000000100 16 6 0.000000322 0.000000906 -0.000000204 17 6 0.000000735 0.000001403 -0.000000193 18 6 0.000001361 0.000001274 0.000000185 19 6 0.000001436 0.000000752 0.000000429 20 6 0.000001012 0.000000328 0.000000322 21 6 0.000000114 -0.000000243 0.000000143 22 6 -0.000000290 -0.000000134 -0.000000060 23 6 -0.000001131 0.000000044 -0.000000567 24 6 -0.000000706 -0.000000134 -0.000000323 25 6 -0.000000714 -0.000000242 -0.000000259 26 6 -0.000001178 -0.000000139 -0.000000502 27 6 -0.000001159 -0.000000135 -0.000000434 28 6 -0.000000723 -0.000000409 -0.000000113 29 6 -0.000000279 -0.000000552 0.000000169 30 6 -0.000000244 -0.000000429 0.000000072 31 6 -0.000000568 -0.000000597 -0.000000313 32 1 0.000000198 0.000000351 -0.000000046 33 1 0.000001245 -0.000000632 0.000000849 34 1 -0.000000094 0.000000945 -0.000000422 35 1 0.000001538 0.000001561 0.000000099 36 1 0.000000368 -0.000000544 0.000000403 37 1 -0.000001559 0.000000148 -0.000000816 38 1 -0.000001554 0.000000001 -0.000000753 39 1 -0.000001528 -0.000000149 -0.000000693 40 1 0.000000137 -0.000000682 0.000000326 41 1 0.000000122 -0.000000504 0.000000255 42 1 0.000000606 -0.000000834 0.000000632 43 1 -0.000000124 -0.000001004 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000043 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 1.91D-11 DEPred=-1.91D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.62733693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58039 0.41961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 -0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 -0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 -0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 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D109 -0.00026 0.00000 -0.00000 0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.378967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734466 5.275613 7.319864 2 9 0 -1.123718 7.877749 3.771970 3 9 0 3.834747 9.718647 3.963111 4 8 0 3.139292 5.677172 4.877659 5 1 0 3.376063 5.429665 3.957822 6 7 0 5.317165 7.407700 0.969212 7 7 0 4.494009 6.002646 2.518425 8 7 0 4.996587 7.113337 3.109800 9 7 0 2.017308 7.547416 8.471934 10 7 0 -0.449382 9.374777 15.437095 11 6 0 4.706591 6.229373 1.236527 12 6 0 5.477577 7.936982 2.169231 13 6 0 4.934306 7.259659 4.554733 14 6 0 3.530829 6.986907 5.059491 15 6 0 2.381039 8.044351 4.920956 16 6 0 1.044950 7.519982 4.567178 17 6 0 0.091342 8.347361 4.105533 18 6 0 0.283908 9.777826 4.193000 19 6 0 1.559335 10.217580 4.182324 20 6 0 2.589783 9.395656 4.384938 21 6 0 3.040293 7.614709 6.291617 22 6 0 2.291256 6.927542 7.363602 23 6 0 1.091215 5.481703 8.896194 24 6 0 1.333763 6.743507 9.357614 25 6 0 0.942747 7.293564 10.668696 26 6 0 0.245960 6.522741 11.606120 27 6 0 -0.114209 7.052563 12.832130 28 6 0 0.220521 8.374475 13.142546 29 6 0 0.916294 9.154808 12.215239 30 6 0 1.271333 8.614213 10.991343 31 6 0 -0.150227 8.927976 14.412031 32 1 0 4.411148 5.520664 0.476184 33 1 0 5.924876 8.892588 2.399237 34 1 0 0.837916 6.466506 4.696123 35 1 0 -0.579249 10.398134 4.428329 36 1 0 3.647494 8.419851 6.691301 37 1 0 0.582011 4.666736 9.388063 38 1 0 -0.021358 5.496644 11.382608 39 1 0 -0.653787 6.447321 13.551139 40 1 0 1.175550 10.179261 12.456097 41 1 0 1.810225 9.212287 10.267643 42 1 0 5.279390 8.256023 4.810988 43 1 0 5.595643 6.521782 5.015350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246702 0.000000 3 F 5.951430 5.292619 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744583 5.125981 4.313443 0.981540 0.000000 6 N 7.596862 7.039984 4.062201 4.797272 4.075818 7 N 5.585470 6.053614 4.041091 2.739923 1.910490 8 N 5.634120 6.203300 2.977525 2.938952 2.485959 9 N 2.562880 5.662581 5.324172 4.204221 5.168006 10 N 9.352100 11.780109 12.252523 11.749577 12.726808 11 C 6.837410 6.567961 4.513248 4.002398 3.132935 12 C 6.900926 6.793333 3.015167 4.232009 3.728546 13 C 4.671334 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910816 2.959193 1.379046 1.913800 15 C 3.720043 3.692053 2.415368 2.486032 2.958763 16 C 3.617997 2.337407 3.603054 2.806887 3.189801 17 C 4.739981 1.344683 3.989208 4.125056 4.395925 18 C 5.670214 2.401868 3.558765 5.043544 5.340715 19 C 5.856439 3.583571 2.339762 4.857475 5.125918 20 C 5.130312 4.058308 1.353586 3.791022 4.065679 21 C 2.869467 4.874095 3.237229 2.400651 3.214616 22 C 1.743788 5.046262 4.662185 2.909038 3.875536 23 C 1.714952 6.074919 7.057901 4.514582 5.441577 24 C 2.543167 6.206863 6.648838 4.946413 5.920720 25 C 3.989188 7.223322 7.694774 6.401066 7.377735 26 C 4.705632 8.067588 9.028222 7.372825 8.335996 27 C 6.079492 9.153499 10.067858 8.703481 9.673115 28 C 6.767466 9.479526 9.956478 9.170770 10.148326 29 C 6.299385 8.779597 8.771139 8.418773 9.386804 30 C 4.984024 7.641859 7.562203 7.035099 8.002603 31 C 8.196991 10.735994 11.210937 10.596835 11.574256 32 H 7.352593 6.859504 5.487619 4.584222 3.633384 33 H 7.406390 7.252377 2.738013 4.923510 4.573562 34 H 3.017622 2.587214 4.482714 2.439741 2.839422 35 H 6.320955 2.660751 4.490154 6.026352 6.368010 36 H 3.733765 5.619683 3.027367 3.327139 4.060394 37 H 2.444654 6.690338 8.095196 5.282463 6.154373 38 H 4.431440 8.050260 9.367166 7.234409 8.165440 39 H 6.775356 9.894398 11.080559 9.497886 10.455001 40 H 7.123134 9.273492 8.911470 9.030936 9.981062 41 H 4.918592 7.251399 6.640949 6.581443 7.521564 42 H 5.267237 6.497880 2.223771 3.351856 3.512670 43 H 4.666091 6.966668 3.798409 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630583 6.149553 0.000000 10 N 15.698475 14.237290 13.665098 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433207 1.453658 4.892458 12.324108 14 C 4.483130 2.890243 2.442484 3.774874 11.368318 15 C 4.964115 3.795439 3.314840 3.603982 10.971349 16 C 5.586573 4.289022 4.231400 4.024096 11.127820 17 C 6.166741 5.234508 5.155165 4.838875 11.390885 18 C 6.429929 5.897554 5.521066 5.127249 11.275187 19 C 5.686897 5.398754 4.754086 5.073487 11.463645 20 C 4.801850 4.315375 3.553542 4.521863 11.462423 21 C 5.792667 4.353047 3.768610 2.409317 9.945624 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570373 7.251775 1.377656 6.860268 25 C 10.640891 8.983588 8.579220 2.458635 5.385824 26 C 11.817110 10.045030 9.752165 3.743095 4.826383 27 C 13.052003 11.345066 10.983972 4.878479 3.505832 28 C 13.232555 11.694453 11.182901 5.072188 2.591202 29 C 12.202179 10.805756 10.184567 4.219985 3.506254 30 C 10.875089 9.433783 8.845840 2.835835 4.827424 31 C 14.591539 13.099021 12.550819 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520655 34 H 5.902490 4.280719 4.497706 4.100741 11.201949 35 H 7.461628 6.978968 6.604419 5.587435 11.056991 36 H 6.046036 4.896158 4.044030 2.566964 9.704906 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960840 9.809834 4.102908 5.626898 39 H 13.959925 12.182706 11.890832 5.843226 3.488354 40 H 12.521304 11.278901 10.552416 4.848579 3.489119 41 H 10.100296 8.806525 8.111302 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954374 12.123720 43 H 4.151341 2.778081 2.083250 5.079801 12.381223 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719889 4.143919 2.696114 1.568246 0.000000 16 C 5.115322 5.056899 3.898079 2.589621 1.478262 17 C 5.832460 5.738397 4.983891 3.819809 2.449376 18 C 6.394714 5.870140 5.300775 4.368356 2.816526 19 C 5.872711 4.960473 4.503156 3.885030 2.437971 20 C 4.941529 3.921281 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594246 1.467274 1.580480 22 C 6.622864 6.176819 3.871145 2.617057 2.687348 23 C 8.502967 8.397654 6.064550 4.789326 4.902379 24 C 8.808652 8.382627 6.024782 4.833239 4.740561 25 C 10.211015 9.655028 7.301660 6.185093 5.972342 26 C 11.292110 10.882315 8.499747 7.339221 7.180897 27 C 12.584743 12.072601 9.697716 8.585134 8.354435 28 C 12.902696 12.175454 9.859672 8.844165 8.507136 29 C 11.977338 11.100030 8.855470 7.920878 7.522310 30 C 10.613430 9.796979 7.528754 6.552886 6.197240 31 C 14.299127 13.510751 11.216153 10.236597 9.862485 32 H 1.080591 3.137239 4.464567 4.891987 5.499667 33 H 3.151004 1.079890 2.879904 4.054631 4.431405 34 H 5.195352 5.483971 4.174865 2.766701 2.218417 35 H 7.450253 6.917076 6.345494 5.378436 3.813959 36 H 5.972808 4.902191 2.750791 2.174797 2.208852 37 H 9.268308 9.315182 7.001914 5.728460 5.882162 38 H 11.217547 11.003629 8.618974 7.404102 7.349508 39 H 13.432454 13.013860 10.621771 9.482101 9.286589 40 H 12.407603 11.373428 9.224092 8.393345 7.923976 41 H 9.942221 8.981100 6.797793 5.919260 5.502451 42 H 4.148757 2.668323 1.085123 2.174828 2.908149 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743268 4.084229 3.662963 2.647670 22 C 3.118373 4.179775 4.712354 4.634716 3.879838 23 C 4.785091 5.671170 6.420938 6.698376 6.157610 24 C 4.861543 5.630303 6.081327 6.237284 5.773992 25 C 6.106572 6.701528 6.967084 7.141644 6.827673 26 C 7.153990 7.720878 8.096381 8.395806 8.117427 27 C 8.358921 8.824526 9.067532 9.361477 9.173697 28 C 8.657180 9.037977 9.059128 9.245272 9.129727 29 C 7.821895 8.191449 8.071207 8.128389 8.010754 30 C 6.520620 6.991278 6.967530 7.001177 6.781854 31 C 10.016587 10.325666 10.263495 10.451440 10.405238 32 H 5.662579 6.310556 6.998018 6.627921 5.797525 33 H 5.513411 6.102363 5.985127 4.898260 3.913941 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397461 4.404466 3.726554 2.718502 37 H 5.621055 6.457003 7.293887 7.672468 7.171129 38 H 7.188950 7.816337 8.373302 8.753853 8.425422 39 H 9.205860 9.663584 9.977290 10.338640 10.160348 40 H 8.326095 8.617614 8.320754 8.282758 8.231506 41 H 5.995402 6.455560 6.288940 6.172898 5.936965 42 H 4.304844 5.236587 5.258577 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050969 9.478684 10.911474 33 H 5.010431 6.458291 8.786858 8.609058 9.785828 34 H 2.952023 3.072490 4.321411 4.695966 6.030476 35 H 4.931570 5.375931 6.850077 6.427578 7.134213 36 H 1.084756 2.125643 4.475359 3.908032 4.940026 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759909 4.148451 6.475073 6.207051 7.351567 43 H 3.058294 4.074053 6.035942 6.088353 7.362432 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925956 13.247452 13.643398 12.776009 11.401625 33 H 11.073977 12.194323 12.174843 11.023091 9.775339 34 H 6.935534 8.212467 8.681220 7.985625 6.665605 35 H 8.198800 9.057206 8.981782 8.026112 7.048417 36 H 6.270958 7.330053 7.305120 6.205925 4.916736 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632120 9.740531 9.747874 8.641026 7.374931 43 H 8.488661 9.694648 9.918454 8.981510 7.667491 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166458 0.000000 34 H 10.071451 5.609857 6.085945 0.000000 35 H 10.100482 8.019553 6.977644 4.187812 0.000000 36 H 8.619197 6.900444 4.881778 3.961064 5.186521 37 H 6.628317 9.737200 9.759494 5.031795 7.667882 38 H 4.579089 11.772756 11.295623 6.810879 8.526303 39 H 2.673641 14.052285 13.176611 8.979803 9.941838 40 H 2.673776 13.254808 11.196073 8.609050 8.220235 41 H 4.593491 10.782650 8.885065 6.287013 6.419766 42 H 11.050443 5.198708 2.576512 4.789808 6.249697 43 H 11.273971 4.796800 3.545866 4.768746 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634304 2.242991 0.000000 39 H 8.333624 4.693493 2.450771 0.000000 40 H 6.514515 6.336643 4.950947 4.298020 0.000000 41 H 4.098017 4.790011 4.289971 4.949520 2.475314 42 H 2.495094 7.476494 8.882471 10.717473 8.887521 43 H 3.194802 6.906397 8.552403 10.579254 9.395695 41 42 43 41 H 0.000000 42 H 6.536408 0.000000 43 H 7.011048 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202529 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4407348693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000014 -0.000003 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2540 1396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2775 1401. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 0.000000209 -0.000000561 2 9 0.000000499 0.000001879 -0.000000547 3 9 0.000001403 -0.000000060 0.000000647 4 8 -0.000000402 -0.000000005 -0.000000165 5 1 -0.000000401 0.000000077 -0.000000258 6 7 0.000000886 -0.000000267 0.000000676 7 7 -0.000000057 -0.000000209 0.000000055 8 7 0.000000506 -0.000000379 0.000000518 9 7 -0.000000134 -0.000000261 -0.000000039 10 7 -0.000000594 -0.000000580 0.000000001 11 6 0.000000503 0.000000221 -0.000000048 12 6 0.000000854 -0.000000293 0.000000335 13 6 0.000000179 -0.000000654 0.000000450 14 6 0.000000103 -0.000000010 0.000000211 15 6 0.000000232 0.000000110 0.000000137 16 6 0.000000417 0.000000913 -0.000000181 17 6 0.000001035 0.000001332 -0.000000091 18 6 0.000001222 0.000001302 0.000000056 19 6 0.000001372 0.000000875 0.000000374 20 6 0.000001212 0.000000148 0.000000590 21 6 0.000000075 -0.000000225 0.000000093 22 6 -0.000000374 -0.000000174 -0.000000208 23 6 -0.000001257 0.000000019 -0.000000587 24 6 -0.000000744 -0.000000124 -0.000000236 25 6 -0.000000756 -0.000000231 -0.000000241 26 6 -0.000001222 -0.000000112 -0.000000539 27 6 -0.000001216 -0.000000404 -0.000000545 28 6 -0.000000613 -0.000000418 -0.000000227 29 6 -0.000000115 -0.000000487 0.000000004 30 6 -0.000000228 -0.000000432 0.000000043 31 6 -0.000000792 -0.000000475 0.000000021 32 1 0.000000219 0.000000318 0.000000012 33 1 0.000001254 -0.000000655 0.000000875 34 1 -0.000000082 0.000001057 -0.000000446 35 1 0.000001533 0.000001551 0.000000062 36 1 0.000000345 -0.000000572 0.000000376 37 1 -0.000001561 0.000000153 -0.000000803 38 1 -0.000001579 0.000000048 -0.000000766 39 1 -0.000001548 -0.000000135 -0.000000652 40 1 0.000000185 -0.000000675 0.000000384 41 1 0.000000125 -0.000000523 0.000000272 42 1 0.000000618 -0.000000833 0.000000625 43 1 -0.000000129 -0.000001017 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000089 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 2.50D-11 DEPred=-1.38D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.05978210D-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: 0.07643 0.92357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 -0.00000 0.00000 -0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 0.00000 2.49696 R9 2.56052 0.00000 0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 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D91 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D92 -3.14143 0.00000 -0.00000 -0.00001 -0.00001 -3.14144 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14149 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 -0.00000 0.00000 0.00001 0.00001 3.14130 D100 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00020 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.085466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734517 5.275600 7.319881 2 9 0 -1.123728 7.877722 3.772010 3 9 0 3.834727 9.718650 3.963096 4 8 0 3.139308 5.677172 4.877660 5 1 0 3.376076 5.429664 3.957822 6 7 0 5.317151 7.407706 0.969199 7 7 0 4.494009 6.002652 2.518419 8 7 0 4.996584 7.113347 3.109789 9 7 0 2.017315 7.547418 8.471932 10 7 0 -0.449411 9.374787 15.437079 11 6 0 4.706584 6.229377 1.236520 12 6 0 5.477566 7.936992 2.169216 13 6 0 4.934309 7.259672 4.554722 14 6 0 3.530837 6.986910 5.059489 15 6 0 2.381040 8.044346 4.920962 16 6 0 1.044950 7.519969 4.567197 17 6 0 0.091333 8.347342 4.105560 18 6 0 0.283891 9.777808 4.193024 19 6 0 1.559315 10.217570 4.182334 20 6 0 2.589770 9.395652 4.384939 21 6 0 3.040306 7.614709 6.291618 22 6 0 2.291277 6.927539 7.363606 23 6 0 1.091257 5.481692 8.896207 24 6 0 1.333779 6.743505 9.357617 25 6 0 0.942750 7.293566 10.668692 26 6 0 0.245894 6.522767 11.606086 27 6 0 -0.114282 7.052591 12.832092 28 6 0 0.220508 8.374481 13.142536 29 6 0 0.916349 9.154791 12.215259 30 6 0 1.271394 8.614194 10.991367 31 6 0 -0.150248 8.927985 14.412018 32 1 0 4.411142 5.520664 0.476180 33 1 0 5.924860 8.892601 2.399218 34 1 0 0.837924 6.466492 4.696144 35 1 0 -0.579267 10.398111 4.428363 36 1 0 3.647505 8.419855 6.691297 37 1 0 0.582072 4.666719 9.388084 38 1 0 -0.021477 5.496689 11.382549 39 1 0 -0.653916 6.447369 13.551076 40 1 0 1.175650 10.179228 12.456138 41 1 0 1.810338 9.212250 10.267690 42 1 0 5.279386 8.256040 4.810973 43 1 0 5.595655 6.521802 5.015338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246713 0.000000 3 F 5.951435 5.292618 0.000000 4 O 2.845899 4.923246 4.201616 0.000000 5 H 3.744582 5.125988 4.313443 0.981540 0.000000 6 N 7.596862 7.039999 4.062199 4.797272 4.075818 7 N 5.585467 6.053623 4.041087 2.739921 1.910489 8 N 5.634117 6.203307 2.977523 2.938952 2.485960 9 N 2.562880 5.662555 5.324174 4.204222 5.168008 10 N 9.352100 11.780057 12.252524 11.749578 12.726809 11 C 6.837409 6.567974 4.513244 4.002397 3.132934 12 C 6.900925 6.793345 3.015166 4.232009 3.728547 13 C 4.671329 6.139579 2.757838 2.414669 2.476552 14 C 3.356295 4.910817 2.959194 1.379046 1.913801 15 C 3.720049 3.692053 2.415368 2.486033 2.958766 16 C 3.618006 2.337408 3.603053 2.806888 3.189806 17 C 4.739991 1.344683 3.989208 4.125057 4.395931 18 C 5.670223 2.401868 3.558765 5.043545 5.340720 19 C 5.856446 3.583570 2.339762 4.857475 5.125921 20 C 5.130319 4.058308 1.353586 3.791023 4.065681 21 C 2.869467 4.874092 3.237234 2.400652 3.214618 22 C 1.743788 5.046254 4.662189 2.909038 3.875537 23 C 1.714952 6.074909 7.057905 4.514582 5.441576 24 C 2.543167 6.206835 6.648841 4.946414 5.920721 25 C 3.989188 7.223282 7.694776 6.401067 7.377736 26 C 4.705632 8.067497 9.028215 7.372828 8.335997 27 C 6.079492 9.153410 10.067852 8.703484 9.673116 28 C 6.767466 9.479478 9.956480 9.170771 10.148326 29 C 6.299385 8.779594 8.771149 8.418773 9.386804 30 C 4.984024 7.641866 7.562214 7.035098 8.002604 31 C 8.196990 10.735944 11.210938 10.596836 11.574257 32 H 7.352593 6.859518 5.487615 4.584221 3.633383 33 H 7.406389 7.252388 2.738015 4.923511 4.573563 34 H 3.017631 2.587214 4.482713 2.439742 2.839427 35 H 6.320965 2.660752 4.490154 6.026353 6.368015 36 H 3.733763 5.619681 3.027375 3.327139 4.060395 37 H 2.444654 6.690336 8.095201 5.282462 6.154372 38 H 4.431441 8.050130 9.367153 7.234412 8.165441 39 H 6.775356 9.894280 11.080549 9.497889 10.455003 40 H 7.123134 9.273519 8.911486 9.030935 9.981062 41 H 4.918591 7.251453 6.640971 6.581440 7.521564 42 H 5.267232 6.497879 2.223772 3.351856 3.512671 43 H 4.666083 6.966670 3.798409 2.601153 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630583 6.149556 0.000000 10 N 15.698477 14.237291 13.665103 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200648 14.602482 13 C 3.608941 2.433207 1.453658 4.892462 12.324116 14 C 4.483131 2.890242 2.442485 3.774875 11.368320 15 C 4.964120 3.795440 3.314841 3.603974 10.971337 16 C 5.586581 4.289026 4.231405 4.024078 11.127794 17 C 6.166754 5.234515 5.155171 4.838852 11.390845 18 C 6.429941 5.897559 5.521071 5.127227 11.275146 19 C 5.686906 5.398757 4.754089 5.073473 11.463618 20 C 4.801855 4.315376 3.553543 4.521856 11.462410 21 C 5.792669 4.353046 3.768610 2.409317 9.945625 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187229 7.247503 7.169136 2.303219 7.766135 24 C 9.309885 7.570372 7.251777 1.377656 6.860268 25 C 10.640892 8.983588 8.579223 2.458635 5.385824 26 C 11.817111 10.045032 9.752174 3.743095 4.826383 27 C 13.052004 11.345068 10.983980 4.878479 3.505832 28 C 13.232557 11.694454 11.182905 5.072188 2.591202 29 C 12.202181 10.805755 10.184566 4.219985 3.506254 30 C 10.875091 9.433782 8.845838 2.835835 4.827424 31 C 14.591541 13.099022 12.550823 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195917 33 H 2.149227 3.226972 2.128932 7.345494 14.520663 34 H 5.902498 4.280723 4.497710 4.100724 11.201923 35 H 7.461641 6.978974 6.604424 5.587409 11.056937 36 H 6.046038 4.896157 4.044030 2.566968 9.704911 37 H 10.040499 8.017498 8.055489 3.346295 7.734352 38 H 11.857099 9.960844 9.809846 4.102908 5.626898 39 H 13.959926 12.182710 11.890843 5.843226 3.488353 40 H 12.521307 11.278898 10.552412 4.848579 3.489119 41 H 10.100299 8.806520 8.111294 2.457488 5.644065 42 H 3.934505 3.309136 2.068756 4.954378 12.123729 43 H 4.151341 2.778082 2.083250 5.079808 12.381237 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611937 1.516220 0.000000 15 C 4.719892 4.143923 2.696113 1.568245 0.000000 16 C 5.115330 5.056906 3.898079 2.589621 1.478262 17 C 5.832470 5.738407 4.983893 3.819809 2.449377 18 C 6.394724 5.870150 5.300776 4.368356 2.816526 19 C 5.872717 4.960480 4.503156 3.885030 2.437971 20 C 4.941532 3.921285 3.176176 2.672576 1.468644 21 C 5.499967 4.799822 2.594245 1.467274 1.580480 22 C 6.622864 6.176821 3.871145 2.617057 2.687346 23 C 8.502966 8.397655 6.064549 4.789325 4.902379 24 C 8.808652 8.382629 6.024785 4.833240 4.740554 25 C 10.211015 9.655032 7.301666 6.185094 5.972333 26 C 11.292109 10.882321 8.499764 7.339223 7.180873 27 C 12.584742 12.072608 9.697733 8.585137 8.354412 28 C 12.902696 12.175459 9.859679 8.844166 8.507125 29 C 11.977339 11.100032 8.855468 7.920878 7.522312 30 C 10.613431 9.796980 7.528749 6.552885 6.197246 31 C 14.299127 13.510756 11.216161 10.236598 9.862474 32 H 1.080591 3.137240 4.464567 4.891987 5.499669 33 H 3.151004 1.079890 2.879904 4.054633 4.431409 34 H 5.195359 5.483977 4.174866 2.766700 2.218417 35 H 7.450264 6.917086 6.345493 5.378435 3.813959 36 H 5.972808 4.902193 2.750789 2.174797 2.208852 37 H 9.268307 9.315182 7.001912 5.728459 5.882163 38 H 11.217544 11.003638 8.618999 7.404106 7.349474 39 H 13.432452 13.013869 10.621793 9.482105 9.286559 40 H 12.407604 11.373428 9.224082 8.393344 7.923987 41 H 9.942223 8.981097 6.797775 5.919257 5.502472 42 H 4.148757 2.668323 1.085123 2.174828 2.908147 43 H 3.892997 3.180741 1.092702 2.117014 3.558201 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773038 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638948 3.743266 4.084228 3.662962 2.647671 22 C 3.118367 4.179768 4.712348 4.634713 3.879837 23 C 4.785086 5.671163 6.420933 6.698374 6.157610 24 C 4.861527 5.630281 6.081306 6.237271 5.773987 25 C 6.106550 6.701497 6.967054 7.141624 6.827664 26 C 7.153940 7.720806 8.096309 8.395756 8.117400 27 C 8.358873 8.824456 9.067461 9.361428 9.173671 28 C 8.657156 9.037939 9.059090 9.245247 9.129715 29 C 7.821895 8.191449 8.071209 8.128394 8.010759 30 C 6.520626 6.991286 6.967541 7.001188 6.781864 31 C 10.016562 10.325627 10.263455 10.451414 10.405226 32 H 5.662586 6.310567 6.998028 6.627927 5.797527 33 H 5.513418 6.102373 5.985138 4.898268 3.913946 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307727 2.181642 1.088670 2.160245 3.324095 36 H 3.477771 4.397460 4.404465 3.726555 2.718505 37 H 5.621054 6.457002 7.293888 7.672470 7.171132 38 H 7.188877 7.816234 8.373201 8.753783 8.425383 39 H 9.205798 9.663492 9.977197 10.338575 10.160312 40 H 8.326112 8.617639 8.320783 8.282783 8.231524 41 H 5.995436 6.455608 6.288995 6.172943 5.936995 42 H 4.304843 5.236586 5.258575 4.252259 2.951991 43 H 4.680393 5.870081 6.284315 5.535759 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864325 3.588327 2.539025 1.474582 0.000000 26 C 6.102839 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447389 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512677 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722883 6.621362 5.702741 4.228292 32 H 6.331155 7.342327 9.050967 9.478682 10.911472 33 H 5.010433 6.458293 8.786859 8.609062 9.785834 34 H 2.952020 3.072483 4.321404 4.695949 6.030454 35 H 4.931566 5.375923 6.850069 6.427553 7.134174 36 H 1.084756 2.125644 4.475359 3.908035 4.940030 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306989 4.852635 2.724023 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726245 4.039196 2.673957 2.143562 42 H 2.759908 4.148451 6.475072 6.207056 7.351574 43 H 3.058291 4.074052 6.035941 6.088360 7.362443 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925950 13.247446 13.643396 12.776010 11.401626 33 H 11.073987 12.194333 12.174850 11.023094 9.775340 34 H 6.935485 8.212421 8.681196 7.985624 6.665609 35 H 8.198712 9.057117 8.981732 8.026111 7.048427 36 H 6.270968 7.330063 7.305125 6.205925 4.916733 37 H 2.911608 4.247174 5.289058 5.314833 4.316044 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867048 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632139 9.740549 9.747882 8.641024 7.374926 43 H 8.488692 9.694678 9.918467 8.981504 7.667480 31 32 33 34 35 31 C 0.000000 32 H 15.054025 0.000000 33 H 13.461632 4.166459 0.000000 34 H 10.071426 5.609864 6.085951 0.000000 35 H 10.100430 8.019565 6.977655 4.187812 0.000000 36 H 8.619202 6.900444 4.881780 3.961062 5.186518 37 H 6.628317 9.737199 9.759494 5.031793 7.667881 38 H 4.579088 11.772747 11.295636 6.810807 8.526181 39 H 2.673641 14.052277 13.176623 8.979742 9.941722 40 H 2.673776 13.254811 11.196073 8.609063 8.220268 41 H 4.593491 10.782655 8.885061 6.287042 6.419829 42 H 11.050452 5.198708 2.576512 4.789807 6.249694 43 H 11.273984 4.796801 3.545863 4.768747 7.314368 36 37 38 39 40 36 H 0.000000 37 H 5.545771 0.000000 38 H 6.634318 2.242992 0.000000 39 H 8.333636 4.693493 2.450771 0.000000 40 H 6.514511 6.336643 4.950947 4.298019 0.000000 41 H 4.098006 4.790010 4.289971 4.949520 2.475315 42 H 2.495093 7.476492 8.882498 10.717498 8.887511 43 H 3.194798 6.906393 8.552451 10.579296 9.395676 41 42 43 41 H 0.000000 42 H 6.536389 0.000000 43 H 7.011015 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202534 0.0637675 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4410737759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000069 -0.000048 0.000033 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2329 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1178 246. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001013 0.000000126 -0.000000598 2 9 0.000000668 0.000001939 -0.000000466 3 9 0.000001158 -0.000000140 0.000000709 4 8 -0.000000499 -0.000000058 -0.000000089 5 1 -0.000000382 0.000000307 -0.000000209 6 7 0.000000905 -0.000000200 0.000000519 7 7 0.000000028 -0.000000109 0.000000147 8 7 0.000000462 -0.000000588 0.000000341 9 7 -0.000000304 -0.000000208 0.000000107 10 7 -0.000000593 -0.000000596 -0.000000078 11 6 0.000000418 0.000000247 0.000000071 12 6 0.000000790 -0.000000310 0.000000592 13 6 0.000000264 -0.000000729 0.000000308 14 6 0.000000421 0.000000028 0.000000035 15 6 0.000000211 0.000000075 0.000000078 16 6 0.000000425 0.000000826 -0.000000222 17 6 0.000000650 0.000001430 -0.000000228 18 6 0.000001281 0.000001204 0.000000138 19 6 0.000001648 0.000000660 0.000000459 20 6 0.000001311 0.000000504 0.000000363 21 6 0.000000044 -0.000000237 0.000000209 22 6 -0.000000398 -0.000000275 -0.000000110 23 6 -0.000001282 0.000000069 -0.000000556 24 6 -0.000000594 -0.000000126 -0.000000336 25 6 -0.000000730 -0.000000252 -0.000000251 26 6 -0.000001210 -0.000000129 -0.000000471 27 6 -0.000001162 -0.000000392 -0.000000567 28 6 -0.000000616 -0.000000379 -0.000000180 29 6 -0.000000202 -0.000000538 -0.000000017 30 6 -0.000000238 -0.000000361 0.000000046 31 6 -0.000000822 -0.000000469 0.000000032 32 1 0.000000220 0.000000310 -0.000000021 33 1 0.000001283 -0.000000635 0.000000820 34 1 -0.000000102 0.000000934 -0.000000420 35 1 0.000001469 0.000001600 0.000000074 36 1 0.000000377 -0.000000519 0.000000369 37 1 -0.000001528 0.000000171 -0.000000820 38 1 -0.000001513 0.000000020 -0.000000744 39 1 -0.000001504 -0.000000162 -0.000000631 40 1 0.000000132 -0.000000640 0.000000352 41 1 0.000000080 -0.000000518 0.000000258 42 1 0.000000604 -0.000000870 0.000000649 43 1 -0.000000159 -0.000001008 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000054 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -5.14D-11 DEPred=-2.09D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.90011174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49910 0.50090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 0.00000 0.00000 0.00000 0.00000 2.74702 R13 2.45496 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 -0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 -0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 -0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 -0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 0.00000 0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 0.00000 0.00000 2.54029 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 -0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 -0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 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D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.248344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734389 5.275647 7.319840 2 9 0 -1.123716 7.877684 3.771862 3 9 0 3.834715 9.718658 3.963102 4 8 0 3.139298 5.677182 4.877676 5 1 0 3.376082 5.429670 3.957843 6 7 0 5.317215 7.407697 0.969246 7 7 0 4.494043 6.002652 2.518458 8 7 0 4.996603 7.113352 3.109831 9 7 0 2.017280 7.547432 8.471933 10 7 0 -0.449259 9.374738 15.437162 11 6 0 4.706645 6.229369 1.236561 12 6 0 5.477602 7.936992 2.169262 13 6 0 4.934296 7.259689 4.554761 14 6 0 3.530814 6.986925 5.059499 15 6 0 2.381011 8.044349 4.920931 16 6 0 1.044937 7.519957 4.567127 17 6 0 0.091329 8.347318 4.105451 18 6 0 0.283870 9.777786 4.192908 19 6 0 1.559291 10.217560 4.182260 20 6 0 2.589747 9.395652 4.384905 21 6 0 3.040246 7.614733 6.291609 22 6 0 2.291207 6.927565 7.363591 23 6 0 1.091151 5.481731 8.896177 24 6 0 1.333728 6.743524 9.357610 25 6 0 0.942739 7.293572 10.668704 26 6 0 0.245915 6.522762 11.606112 27 6 0 -0.114222 7.052571 12.832136 28 6 0 0.220578 8.374458 13.142584 29 6 0 0.916389 9.154779 12.215293 30 6 0 1.271394 8.614195 10.991383 31 6 0 -0.150135 8.927946 14.412085 32 1 0 4.411221 5.520649 0.476221 33 1 0 5.924891 8.892604 2.399266 34 1 0 0.837915 6.466479 4.696075 35 1 0 -0.579302 10.398084 4.428211 36 1 0 3.647428 8.419889 6.691294 37 1 0 0.581942 4.666766 9.388043 38 1 0 -0.021459 5.496685 11.382574 39 1 0 -0.653830 6.447340 13.551132 40 1 0 1.175698 10.179212 12.456176 41 1 0 1.810315 9.212259 10.267695 42 1 0 5.279364 8.256059 4.811013 43 1 0 5.595634 6.521824 5.015397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246667 0.000000 3 F 5.951420 5.292617 0.000000 4 O 2.845904 4.923243 4.201615 0.000000 5 H 3.744583 5.125968 4.313442 0.981540 0.000000 6 N 7.596864 7.039967 4.062207 4.797273 4.075820 7 N 5.585472 6.053593 4.041090 2.739922 1.910491 8 N 5.634127 6.203289 2.977528 2.938953 2.485961 9 N 2.562880 5.662649 5.324175 4.204217 5.168004 10 N 9.352100 11.780293 12.252541 11.749571 12.726805 11 C 6.837410 6.567938 4.513250 4.002399 3.132937 12 C 6.900932 6.793324 3.015174 4.232010 3.728549 13 C 4.671348 6.139574 2.757837 2.414668 2.476552 14 C 3.356301 4.910816 2.959190 1.379047 1.913800 15 C 3.720026 3.692052 2.415368 2.486031 2.958758 16 C 3.617970 2.337407 3.603053 2.806885 3.189790 17 C 4.739949 1.344683 3.989207 4.125054 4.395914 18 C 5.670183 2.401868 3.558764 5.043543 5.340706 19 C 5.856413 3.583570 2.339761 4.857474 5.125912 20 C 5.130295 4.058307 1.353586 3.791022 4.065676 21 C 2.869468 4.874100 3.237224 2.400650 3.214614 22 C 1.743787 5.046281 4.662182 2.909036 3.875534 23 C 1.714952 6.074935 7.057897 4.514583 5.441577 24 C 2.543167 6.206926 6.648840 4.946411 5.920718 25 C 3.989188 7.223425 7.694781 6.401062 7.377733 26 C 4.705632 8.067663 9.028224 7.372823 8.335994 27 C 6.079492 9.153604 10.067863 8.703478 9.673112 28 C 6.767466 9.479681 9.956492 9.170765 10.148322 29 C 6.299385 8.779780 8.771159 8.418766 9.386799 30 C 4.984024 7.642021 7.562220 7.035092 8.002599 31 C 8.196991 10.736166 11.210954 10.596830 11.574252 32 H 7.352590 6.859475 5.487620 4.584223 3.633385 33 H 7.406398 7.252375 2.738026 4.923513 4.573565 34 H 3.017597 2.587213 4.482713 2.439740 2.839410 35 H 6.320921 2.660751 4.490154 6.026352 6.368001 36 H 3.733772 5.619688 3.027359 3.327138 4.060393 37 H 2.444654 6.690349 8.095191 5.282464 6.154373 38 H 4.431440 8.050284 9.367160 7.234408 8.165439 39 H 6.775356 9.894484 11.080562 9.497884 10.455000 40 H 7.123134 9.273708 8.911497 9.030928 9.981057 41 H 4.918591 7.251585 6.640973 6.581434 7.521558 42 H 5.267250 6.497880 2.223771 3.351855 3.512671 43 H 4.666115 6.966664 3.798408 2.601148 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630578 6.149547 0.000000 10 N 15.698474 14.237279 13.665079 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200642 14.602464 13 C 3.608941 2.433207 1.453658 4.892444 12.324072 14 C 4.483130 2.890241 2.442484 3.774872 11.368312 15 C 4.964115 3.795433 3.314840 3.604003 10.971393 16 C 5.586565 4.289008 4.231395 4.024141 11.127915 17 C 6.166730 5.234492 5.155157 4.838933 11.391027 18 C 6.429921 5.897540 5.521061 5.127303 11.275335 19 C 5.686895 5.398746 4.754085 5.073522 11.463745 20 C 4.801852 4.315371 3.553543 4.521883 11.462477 21 C 5.792668 4.353045 3.768611 2.409316 9.945623 22 C 7.090480 5.402154 5.044618 1.299112 8.870251 23 C 9.187230 7.247505 7.169138 2.303219 7.766135 24 C 9.309885 7.570369 7.251771 1.377656 6.860268 25 C 10.640891 8.983582 8.579211 2.458635 5.385824 26 C 11.817111 10.045026 9.752160 3.743095 4.826384 27 C 13.052003 11.345060 10.983963 4.878479 3.505834 28 C 13.232555 11.694444 11.182886 5.072188 2.591203 29 C 12.202178 10.805745 10.184548 4.219985 3.506254 30 C 10.875088 9.433773 8.845822 2.835835 4.827424 31 C 14.591539 13.099012 12.550801 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195927 33 H 2.149227 3.226973 2.128933 7.345488 14.520639 34 H 5.902480 4.280704 4.497699 4.100788 11.202042 35 H 7.461619 6.978955 6.604415 5.587498 11.057177 36 H 6.046036 4.896157 4.044031 2.566952 9.704885 37 H 10.040501 8.017501 8.055493 3.346295 7.734353 38 H 11.857100 9.960839 9.809834 4.102908 5.626899 39 H 13.959926 12.182702 11.890826 5.843226 3.488355 40 H 12.521303 11.278888 10.552392 4.848579 3.489118 41 H 10.100295 8.806512 8.111280 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954360 12.123680 43 H 4.151341 2.778083 2.083249 5.079776 12.381156 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719884 4.143921 2.696115 1.568246 0.000000 16 C 5.115309 5.056896 3.898077 2.589621 1.478262 17 C 5.832442 5.738391 4.983889 3.819808 2.449376 18 C 6.394701 5.870138 5.300775 4.368356 2.816527 19 C 5.872703 4.960474 4.503156 3.885029 2.437971 20 C 4.941526 3.921285 3.176177 2.672574 1.468644 21 C 5.499966 4.799823 2.594248 1.467274 1.580480 22 C 6.622863 6.176821 3.871144 2.617058 2.687352 23 C 8.502968 8.397657 6.064551 4.789327 4.902379 24 C 8.808653 8.382625 6.024772 4.833238 4.740577 25 C 10.211015 9.655024 7.301642 6.185090 5.972368 26 C 11.292111 10.882312 8.499736 7.339220 7.180912 27 C 12.584744 12.072596 9.697699 8.585131 8.354458 28 C 12.902697 12.175445 9.859642 8.844160 8.507174 29 C 11.977338 11.100018 8.855433 7.920871 7.522359 30 C 10.613430 9.796969 7.528721 6.552880 6.197286 31 C 14.299128 13.510741 11.216120 10.236592 9.862527 32 H 1.080591 3.137240 4.464567 4.891985 5.499661 33 H 3.151004 1.079890 2.879904 4.054634 4.431412 34 H 5.195337 5.483966 4.174864 2.766703 2.218418 35 H 7.450238 6.917073 6.345495 5.378437 3.813960 36 H 5.972807 4.902193 2.750794 2.174797 2.208852 37 H 9.268309 9.315185 7.001917 5.728462 5.882160 38 H 11.217547 11.003631 8.618974 7.404103 7.349509 39 H 13.432455 13.013857 10.621758 9.482100 9.286606 40 H 12.407603 11.373413 9.224046 8.393337 7.924035 41 H 9.942220 8.981087 6.797750 5.919252 5.502508 42 H 4.148757 2.668323 1.085122 2.174828 2.908153 43 H 3.892998 3.180742 1.092702 2.117013 3.558203 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638954 3.743271 4.084232 3.662962 2.647667 22 C 3.118386 4.179790 4.712366 4.634721 3.879839 23 C 4.785099 5.671181 6.420944 6.698376 6.157608 24 C 4.861582 5.630354 6.081372 6.237311 5.774007 25 C 6.106631 6.701610 6.967163 7.141695 6.827701 26 C 7.154030 7.720934 8.096432 8.395836 8.117442 27 C 8.358976 8.824605 9.067609 9.361526 9.173722 28 C 8.657263 9.038098 9.059251 9.245355 9.129772 29 C 7.821995 8.191597 8.071361 8.128496 8.010812 30 C 6.520714 6.991412 6.967668 7.001273 6.781908 31 C 10.016678 10.325800 10.263633 10.451534 10.405289 32 H 5.662562 6.310534 6.998001 6.627911 5.797520 33 H 5.513413 6.102364 5.985133 4.898268 3.913950 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477775 4.397464 4.404468 3.726551 2.718498 37 H 5.621058 6.457008 7.293888 7.672464 7.171125 38 H 7.188960 7.816352 8.373312 8.753854 8.425420 39 H 9.205904 9.663647 9.977350 10.338676 10.160366 40 H 8.326214 8.617790 8.320943 8.282892 8.231580 41 H 5.995513 6.455718 6.289109 6.173019 5.937033 42 H 4.304846 5.236588 5.258580 4.252265 2.951996 43 H 4.680391 5.870077 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864323 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405932 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478622 5.512678 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822992 7.722884 6.621362 5.702742 4.228292 32 H 6.331153 7.342326 9.050969 9.478685 10.911477 33 H 5.010435 6.458294 8.786861 8.609057 9.785823 34 H 2.952029 3.072507 4.321425 4.696008 6.030536 35 H 4.931574 5.375945 6.850085 6.427633 7.134309 36 H 1.084756 2.125641 4.475359 3.908024 4.940013 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869463 5.064185 4.650133 3.401989 40 H 6.932170 6.144265 5.894665 4.629258 3.402388 41 H 4.458036 3.726245 4.039196 2.673956 2.143562 42 H 2.759912 4.148450 6.475074 6.207041 7.351547 43 H 3.058296 4.074049 6.035943 6.088334 7.362398 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398519 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247455 13.643404 12.776015 11.401630 33 H 11.073975 12.194317 12.174832 11.023076 9.775326 34 H 6.935578 8.212525 8.681302 7.985722 6.665695 35 H 8.198864 9.057302 8.981936 8.026303 7.048586 36 H 6.270950 7.330042 7.305102 6.205901 4.916712 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402981 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865806 3.390304 2.143722 1.082515 42 H 8.632109 9.740512 9.747842 8.640985 7.374894 43 H 8.488640 9.694615 9.918399 8.981441 7.667429 31 32 33 34 35 31 C 0.000000 32 H 15.054035 0.000000 33 H 13.461612 4.166459 0.000000 34 H 10.071540 5.609838 6.085945 0.000000 35 H 10.100655 8.019533 6.977651 4.187812 0.000000 36 H 8.619178 6.900442 4.881782 3.961069 5.186525 37 H 6.628317 9.737201 9.759498 5.031804 7.667883 38 H 4.579089 11.772755 11.295626 6.810895 8.526316 39 H 2.673641 14.052288 13.176607 8.979850 9.941913 40 H 2.673776 13.254816 11.196054 8.609161 8.220472 41 H 4.593492 10.782656 8.885048 6.287116 6.419971 42 H 11.050406 5.198708 2.576512 4.789810 6.249702 43 H 11.273909 4.796802 3.545863 4.768743 7.314370 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634303 2.242991 0.000000 39 H 8.333616 4.693494 2.450772 0.000000 40 H 6.514486 6.336643 4.950947 4.298020 0.000000 41 H 4.097985 4.790010 4.289971 4.949520 2.475315 42 H 2.495098 7.476497 8.882471 10.717460 8.887469 43 H 3.194806 6.906401 8.552402 10.579230 9.395611 41 42 43 41 H 0.000000 42 H 6.536360 0.000000 43 H 7.010971 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202506 0.0637670 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4392302956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000083 0.000046 -0.000034 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2748 1231. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001026 0.000000027 -0.000000429 2 9 0.000000633 0.000001896 -0.000000458 3 9 0.000001377 -0.000000077 0.000000710 4 8 -0.000000429 0.000000036 -0.000000289 5 1 -0.000000374 -0.000000005 -0.000000193 6 7 0.000000868 0.000000029 0.000000306 7 7 0.000000191 -0.000000055 0.000000023 8 7 0.000000324 -0.000000287 0.000000219 9 7 -0.000000364 -0.000000257 -0.000000159 10 7 -0.000000689 -0.000000696 -0.000000277 11 6 0.000000275 -0.000000058 0.000000368 12 6 0.000001001 -0.000000567 0.000000735 13 6 0.000000232 -0.000000661 0.000000423 14 6 -0.000000189 -0.000000354 0.000000115 15 6 0.000000813 0.000000504 0.000000081 16 6 0.000000259 0.000000991 -0.000000176 17 6 0.000000705 0.000001369 -0.000000197 18 6 0.000001431 0.000001274 0.000000169 19 6 0.000001452 0.000000740 0.000000390 20 6 0.000000915 0.000000274 0.000000318 21 6 0.000000163 -0.000000241 0.000000149 22 6 -0.000000168 -0.000000034 -0.000000040 23 6 -0.000001004 0.000000049 -0.000000577 24 6 -0.000000803 -0.000000166 -0.000000275 25 6 -0.000000706 -0.000000222 -0.000000254 26 6 -0.000001118 -0.000000145 -0.000000563 27 6 -0.000001151 -0.000000092 -0.000000382 28 6 -0.000000762 -0.000000519 -0.000000180 29 6 -0.000000254 -0.000000485 0.000000183 30 6 -0.000000278 -0.000000512 0.000000046 31 6 -0.000000583 -0.000000407 0.000000004 32 1 0.000000204 0.000000382 -0.000000065 33 1 0.000001218 -0.000000615 0.000000866 34 1 -0.000000100 0.000000879 -0.000000421 35 1 0.000001539 0.000001582 0.000000124 36 1 0.000000348 -0.000000564 0.000000415 37 1 -0.000001599 0.000000141 -0.000000821 38 1 -0.000001587 -0.000000015 -0.000000754 39 1 -0.000001538 -0.000000154 -0.000000701 40 1 0.000000132 -0.000000681 0.000000322 41 1 0.000000123 -0.000000480 0.000000254 42 1 0.000000598 -0.000000824 0.000000615 43 1 -0.000000079 -0.000001001 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000656 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 0.000000055 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 5.91D-11 DEPred=-1.25D-11 R=-4.74D+00 Trust test=-4.74D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.67979471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65788 0.34212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 -0.00000 0.00000 0.00000 2.98667 R26 2.54029 -0.00000 -0.00000 0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 0.00000 -0.00000 -0.00000 2.73257 R29 2.54953 -0.00000 -0.00000 0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 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D109 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.699512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734471 5.275614 7.319866 2 9 0 -1.123720 7.877728 3.771964 3 9 0 3.834735 9.718650 3.963107 4 8 0 3.139298 5.677174 4.877662 5 1 0 3.376071 5.429666 3.957826 6 7 0 5.317167 7.407703 0.969213 7 7 0 4.494015 6.002649 2.518428 8 7 0 4.996588 7.113343 3.109801 9 7 0 2.017306 7.547420 8.471933 10 7 0 -0.449372 9.374774 15.437101 11 6 0 4.706597 6.229375 1.236530 12 6 0 5.477576 7.936988 2.169232 13 6 0 4.934306 7.259668 4.554734 14 6 0 3.530829 6.986911 5.059492 15 6 0 2.381035 8.044348 4.920954 16 6 0 1.044948 7.519973 4.567176 17 6 0 0.091337 8.347347 4.105528 18 6 0 0.283896 9.777813 4.192992 19 6 0 1.559322 10.217573 4.182316 20 6 0 2.589773 9.395653 4.384933 21 6 0 3.040289 7.614713 6.291616 22 6 0 2.291255 6.927545 7.363602 23 6 0 1.091219 5.481704 8.896196 24 6 0 1.333763 6.743509 9.357615 25 6 0 0.942747 7.293566 10.668696 26 6 0 0.245930 6.522753 11.606107 27 6 0 -0.114236 7.052574 12.832118 28 6 0 0.220526 8.374474 13.142549 29 6 0 0.916329 9.154797 12.215255 30 6 0 1.271365 8.614203 10.991358 31 6 0 -0.150219 8.927974 14.412036 32 1 0 4.411157 5.520662 0.476189 33 1 0 5.924872 8.892596 2.399236 34 1 0 0.837919 6.466496 4.696122 35 1 0 -0.579264 10.398117 4.428319 36 1 0 3.647487 8.419859 6.691298 37 1 0 0.582021 4.666735 9.388068 38 1 0 -0.021416 5.496666 11.382582 39 1 0 -0.653839 6.447341 13.551116 40 1 0 1.175609 10.179242 12.456124 41 1 0 1.810279 9.212270 10.267668 42 1 0 5.279385 8.256034 4.810988 43 1 0 5.595646 6.521795 5.015353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246701 0.000000 3 F 5.951429 5.292619 0.000000 4 O 2.845901 4.923245 4.201616 0.000000 5 H 3.744582 5.125980 4.313443 0.981540 0.000000 6 N 7.596862 7.039983 4.062201 4.797272 4.075818 7 N 5.585469 6.053612 4.041090 2.739923 1.910491 8 N 5.634120 6.203299 2.977525 2.938952 2.485959 9 N 2.562880 5.662585 5.324172 4.204220 5.168006 10 N 9.352100 11.780124 12.252525 11.749576 12.726808 11 C 6.837409 6.567959 4.513248 4.002398 3.132935 12 C 6.900926 6.793333 3.015168 4.232009 3.728547 13 C 4.671335 6.139577 2.757838 2.414668 2.476551 14 C 3.356297 4.910816 2.959192 1.379046 1.913800 15 C 3.720042 3.692053 2.415368 2.486032 2.958763 16 C 3.617996 2.337407 3.603054 2.806887 3.189800 17 C 4.739979 1.344683 3.989208 4.125056 4.395925 18 C 5.670212 2.401868 3.558765 5.043544 5.340714 19 C 5.856437 3.583570 2.339762 4.857475 5.125918 20 C 5.130312 4.058308 1.353586 3.791022 4.065679 21 C 2.869467 4.874095 3.237229 2.400651 3.214616 22 C 1.743788 5.046263 4.662185 2.909038 3.875536 23 C 1.714952 6.074919 7.057901 4.514582 5.441576 24 C 2.543167 6.206865 6.648838 4.946413 5.920720 25 C 3.989188 7.223327 7.694775 6.401065 7.377735 26 C 4.705632 8.067571 9.028219 7.372825 8.335996 27 C 6.079492 9.153488 10.067855 8.703481 9.673114 28 C 6.767466 9.479537 9.956479 9.170770 10.148325 29 C 6.299385 8.779628 8.771144 8.418772 9.386803 30 C 4.984024 7.641890 7.562208 7.035097 8.002602 31 C 8.196991 10.736007 11.210939 10.596834 11.574255 32 H 7.352593 6.859502 5.487619 4.584222 3.633384 33 H 7.406390 7.252378 2.738015 4.923511 4.573563 34 H 3.017621 2.587213 4.482714 2.439741 2.839421 35 H 6.320953 2.660751 4.490154 6.026352 6.368010 36 H 3.733766 5.619683 3.027366 3.327139 4.060394 37 H 2.444654 6.690340 8.095196 5.282463 6.154373 38 H 4.431440 8.050220 9.367159 7.234410 8.165440 39 H 6.775356 9.894374 11.080555 9.497887 10.455001 40 H 7.123134 9.273539 8.911478 9.030934 9.981061 41 H 4.918591 7.251450 6.640959 6.581440 7.521563 42 H 5.267237 6.497880 2.223771 3.351856 3.512670 43 H 4.666092 6.966667 3.798409 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197525 6.630582 6.149553 0.000000 10 N 15.698475 14.237289 13.665097 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200644 14.602476 13 C 3.608941 2.433207 1.453658 4.892457 12.324105 14 C 4.483130 2.890243 2.442484 3.774874 11.368318 15 C 4.964116 3.795438 3.314840 3.603983 10.971353 16 C 5.586573 4.289021 4.231400 4.024098 11.127828 17 C 6.166741 5.234507 5.155165 4.838878 11.390896 18 C 6.429929 5.897552 5.521066 5.127251 11.275199 19 C 5.686897 5.398753 4.754086 5.073488 11.463653 20 C 4.801851 4.315375 3.553542 4.521864 11.462427 21 C 5.792668 4.353046 3.768610 2.409317 9.945624 22 C 7.090480 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570372 7.251775 1.377656 6.860268 25 C 10.640891 8.983587 8.579219 2.458635 5.385824 26 C 11.817110 10.045030 9.752167 3.743095 4.826384 27 C 13.052003 11.345066 10.983973 4.878479 3.505832 28 C 13.232555 11.694452 11.182900 5.072188 2.591202 29 C 12.202179 10.805754 10.184564 4.219985 3.506254 30 C 10.875089 9.433781 8.845836 2.835835 4.827425 31 C 14.591539 13.099020 12.550817 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195919 33 H 2.149227 3.226973 2.128932 7.345490 14.520654 34 H 5.902490 4.280718 4.497706 4.100744 11.201956 35 H 7.461628 6.978967 6.604419 5.587438 11.057005 36 H 6.046036 4.896158 4.044030 2.566963 9.704905 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960841 9.809838 4.102908 5.626898 39 H 13.959925 12.182707 11.890835 5.843226 3.488354 40 H 12.521304 11.278898 10.552411 4.848579 3.489119 41 H 10.100296 8.806521 8.111296 2.457489 5.644065 42 H 3.934505 3.309136 2.068756 4.954373 12.123717 43 H 4.151341 2.778082 2.083250 5.079800 12.381217 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070790 3.611935 1.516220 0.000000 15 C 4.719888 4.143919 2.696114 1.568246 0.000000 16 C 5.115321 5.056899 3.898079 2.589621 1.478262 17 C 5.832458 5.738397 4.983891 3.819809 2.449376 18 C 6.394713 5.870141 5.300775 4.368356 2.816526 19 C 5.872710 4.960474 4.503156 3.885030 2.437971 20 C 4.941529 3.921281 3.176177 2.672575 1.468644 21 C 5.499967 4.799821 2.594246 1.467274 1.580480 22 C 6.622864 6.176820 3.871145 2.617057 2.687348 23 C 8.502967 8.397654 6.064550 4.789326 4.902379 24 C 8.808652 8.382627 6.024781 4.833239 4.740561 25 C 10.211015 9.655028 7.301659 6.185093 5.972344 26 C 11.292110 10.882316 8.499751 7.339221 7.180891 27 C 12.584743 12.072602 9.697719 8.585134 8.354431 28 C 12.902696 12.175454 9.859669 8.844165 8.507139 29 C 11.977338 11.100028 8.855463 7.920876 7.522319 30 C 10.613430 9.796977 7.528747 6.552884 6.197250 31 C 14.299127 13.510751 11.216151 10.236597 9.862488 32 H 1.080591 3.137239 4.464567 4.891987 5.499666 33 H 3.151004 1.079890 2.879904 4.054632 4.431406 34 H 5.195351 5.483972 4.174865 2.766701 2.218418 35 H 7.450252 6.917076 6.345494 5.378436 3.813959 36 H 5.972808 4.902191 2.750791 2.174797 2.208852 37 H 9.268308 9.315182 7.001914 5.728460 5.882162 38 H 11.217546 11.003632 8.618983 7.404103 7.349497 39 H 13.432454 13.013862 10.621776 9.482102 9.286582 40 H 12.407603 11.373425 9.224081 8.393343 7.923990 41 H 9.942221 8.981096 6.797780 5.919258 5.502468 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345198 1.333580 0.000000 21 C 2.638950 3.743268 4.084229 3.662962 2.647669 22 C 3.118374 4.179776 4.712355 4.634716 3.879838 23 C 4.785091 5.671171 6.420938 6.698376 6.157609 24 C 4.861545 5.630305 6.081328 6.237284 5.773993 25 C 6.106575 6.701532 6.967088 7.141646 6.827675 26 C 7.153980 7.720864 8.096365 8.395794 8.117420 27 C 8.358914 8.824516 9.067521 9.361469 9.173692 28 C 8.657186 9.037986 9.059136 9.245278 9.129730 29 C 7.821912 8.191475 8.071235 8.128409 8.010766 30 C 6.520639 6.991305 6.967558 7.001198 6.781867 31 C 10.016594 10.325676 10.263505 10.451448 10.405242 32 H 5.662577 6.310554 6.998017 6.627919 5.797524 33 H 5.513412 6.102364 5.985129 4.898262 3.913942 34 H 1.081343 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397461 4.404465 3.726553 2.718502 37 H 5.621056 6.457004 7.293888 7.672468 7.171129 38 H 7.188927 7.816305 8.373270 8.753829 8.425408 39 H 9.205847 9.663564 9.977269 10.338624 10.160339 40 H 8.326121 8.617653 8.320797 8.282790 8.231525 41 H 5.995433 6.455604 6.288989 6.172935 5.936987 42 H 4.304845 5.236587 5.258577 4.252262 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822994 7.722884 6.621362 5.702742 4.228292 32 H 6.331155 7.342327 9.050968 9.478683 10.911474 33 H 5.010431 6.458291 8.786858 8.609059 9.785828 34 H 2.952023 3.072491 4.321411 4.695968 6.030479 35 H 4.931570 5.375931 6.850077 6.427580 7.134217 36 H 1.084756 2.125643 4.475359 3.908032 4.940025 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207051 7.351566 43 H 3.058294 4.074052 6.035941 6.088352 7.362430 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925954 13.247450 13.643398 12.776010 11.401626 33 H 11.073979 12.194324 12.174843 11.023088 9.775336 34 H 6.935525 8.212461 8.681226 7.985642 6.665622 35 H 8.198782 9.057193 8.981792 8.026145 7.048450 36 H 6.270960 7.330055 7.305119 6.205921 4.916731 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082516 42 H 8.632125 9.740534 9.747871 8.641019 7.374923 43 H 8.488668 9.694653 9.918450 8.981497 7.667478 31 32 33 34 35 31 C 0.000000 32 H 15.054028 0.000000 33 H 13.461625 4.166458 0.000000 34 H 10.071458 5.609855 6.085946 0.000000 35 H 10.100495 8.019551 6.977646 4.187812 0.000000 36 H 8.619196 6.900444 4.881779 3.961064 5.186521 37 H 6.628317 9.737200 9.759494 5.031797 7.667883 38 H 4.579089 11.772753 11.295627 6.810857 8.526265 39 H 2.673641 14.052283 13.176614 8.979790 9.941812 40 H 2.673776 13.254810 11.196069 8.609074 8.220288 41 H 4.593491 10.782653 8.885060 6.287041 6.419824 42 H 11.050440 5.198708 2.576512 4.789808 6.249697 43 H 11.273966 4.796801 3.545865 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634309 2.242991 0.000000 39 H 8.333627 4.693493 2.450771 0.000000 40 H 6.514509 6.336643 4.950947 4.298020 0.000000 41 H 4.098008 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882480 10.717479 8.887509 43 H 3.194803 6.906397 8.552419 10.579265 9.395675 41 42 43 41 H 0.000000 42 H 6.536393 0.000000 43 H 7.011024 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202527 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4406235872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000036 -0.000015 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3428 1149. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1213 344. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000973 0.000000104 -0.000000550 2 9 0.000000603 0.000001927 -0.000000479 3 9 0.000001410 -0.000000090 0.000000605 4 8 -0.000000429 -0.000000021 -0.000000196 5 1 -0.000000403 0.000000084 -0.000000247 6 7 0.000000905 -0.000000172 0.000000547 7 7 0.000000004 -0.000000078 0.000000092 8 7 0.000000495 -0.000000435 0.000000455 9 7 -0.000000187 -0.000000257 0.000000081 10 7 -0.000000647 -0.000000532 0.000000061 11 6 0.000000392 0.000000083 0.000000026 12 6 0.000000851 -0.000000319 0.000000563 13 6 0.000000252 -0.000000620 0.000000343 14 6 0.000000160 -0.000000075 0.000000105 15 6 0.000000330 0.000000088 0.000000168 16 6 0.000000383 0.000000851 -0.000000199 17 6 0.000000821 0.000001342 -0.000000179 18 6 0.000001234 0.000001319 0.000000075 19 6 0.000001373 0.000000843 0.000000389 20 6 0.000001228 0.000000291 0.000000567 21 6 0.000000097 -0.000000206 0.000000110 22 6 -0.000000459 -0.000000178 -0.000000147 23 6 -0.000001225 0.000000053 -0.000000580 24 6 -0.000000718 -0.000000103 -0.000000328 25 6 -0.000000735 -0.000000247 -0.000000251 26 6 -0.000001192 -0.000000127 -0.000000500 27 6 -0.000001177 -0.000000300 -0.000000502 28 6 -0.000000656 -0.000000376 -0.000000156 29 6 -0.000000215 -0.000000526 0.000000066 30 6 -0.000000242 -0.000000408 0.000000050 31 6 -0.000000703 -0.000000598 -0.000000217 32 1 0.000000211 0.000000314 -0.000000029 33 1 0.000001256 -0.000000652 0.000000853 34 1 -0.000000077 0.000001025 -0.000000440 35 1 0.000001537 0.000001542 0.000000091 36 1 0.000000388 -0.000000535 0.000000403 37 1 -0.000001548 0.000000163 -0.000000814 38 1 -0.000001546 0.000000032 -0.000000754 39 1 -0.000001519 -0.000000145 -0.000000659 40 1 0.000000153 -0.000000677 0.000000354 41 1 0.000000105 -0.000000519 0.000000258 42 1 0.000000608 -0.000000852 0.000000637 43 1 -0.000000143 -0.000001011 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000654 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 0.000000035 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.46D-11 DEPred=-2.70D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.29960942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 7.02806423D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 -0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 -0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 -0.00000 0.00000 -0.00000 -0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 -0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 0.00000 0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 0.00000 0.00000 0.00000 2.52010 R32 2.79169 0.00000 0.00000 -0.00000 -0.00000 2.79169 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 -0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R41 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R43 2.64083 0.00000 0.00000 0.00000 0.00000 2.64083 R44 2.70924 0.00000 0.00000 0.00000 0.00000 2.70924 R45 2.61590 -0.00000 0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55366 -0.00000 0.00000 0.00000 0.00000 1.55366 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 A4 1.79618 0.00000 0.00000 0.00000 0.00000 1.79618 A5 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A6 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A7 2.28026 0.00000 0.00000 -0.00000 -0.00000 2.28026 A8 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95484 A9 1.99786 -0.00000 0.00000 -0.00000 -0.00000 1.99786 A10 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A13 2.21203 0.00000 0.00000 -0.00000 -0.00000 2.21203 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A16 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A17 1.90192 -0.00000 0.00000 -0.00000 -0.00000 1.90192 A18 1.96159 -0.00000 0.00000 0.00000 0.00000 1.96159 A19 1.87383 -0.00000 0.00000 -0.00000 -0.00000 1.87383 A20 1.90501 0.00000 0.00000 0.00000 0.00000 1.90501 A21 1.97117 -0.00000 0.00000 -0.00000 -0.00000 1.97117 A22 2.00489 -0.00000 0.00000 -0.00000 -0.00000 2.00489 A23 2.00663 0.00000 0.00000 -0.00000 -0.00000 2.00663 A24 2.12698 0.00000 0.00000 0.00000 0.00000 2.12698 A25 2.10836 -0.00000 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2.45020 -0.00000 0.00000 -0.00001 -0.00001 2.45019 D42 -0.07544 0.00000 0.00000 -0.00000 -0.00000 -0.07545 D43 0.10062 -0.00000 0.00000 0.00000 0.00000 0.10062 D44 2.67405 -0.00000 0.00000 0.00000 0.00000 2.67405 D45 -2.36192 0.00000 0.00000 0.00001 0.00001 -2.36191 D46 0.21152 -0.00000 0.00000 0.00000 0.00000 0.21152 D47 -2.85202 0.00000 0.00000 0.00000 0.00000 -2.85202 D48 0.30403 0.00000 0.00000 0.00000 0.00000 0.30403 D49 -0.25662 0.00000 0.00000 -0.00000 -0.00000 -0.25662 D50 2.89942 -0.00000 0.00000 -0.00000 -0.00000 2.89942 D51 2.32271 0.00000 0.00000 0.00000 0.00000 2.32271 D52 -0.80443 -0.00000 0.00000 -0.00000 -0.00000 -0.80443 D53 0.02924 0.00000 0.00000 0.00000 0.00000 0.02924 D54 3.04149 -0.00000 0.00000 -0.00000 -0.00000 3.04149 D55 -2.52227 0.00000 0.00000 0.00000 0.00000 -2.52227 D56 0.48998 -0.00000 0.00000 0.00000 0.00000 0.48998 D57 1.18966 -0.00000 0.00000 0.00000 0.00000 1.18966 D58 -2.08127 -0.00000 0.00000 -0.00000 -0.00000 -2.08127 D59 -0.21534 -0.00000 0.00000 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-3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D100 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D103 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.923667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734410 5.275637 7.319847 2 9 0 -1.123717 7.877706 3.771895 3 9 0 3.834725 9.718654 3.963104 4 8 0 3.139296 5.677179 4.877670 5 1 0 3.376075 5.429669 3.957836 6 7 0 5.317201 7.407698 0.969235 7 7 0 4.494032 6.002650 2.518447 8 7 0 4.996598 7.113347 3.109821 9 7 0 2.017289 7.547427 8.471933 10 7 0 -0.449297 9.374751 15.437141 11 6 0 4.706628 6.229371 1.236551 12 6 0 5.477596 7.936988 2.169253 13 6 0 4.934299 7.259679 4.554753 14 6 0 3.530819 6.986919 5.059497 15 6 0 2.381020 8.044349 4.920939 16 6 0 1.044941 7.519965 4.567142 17 6 0 0.091333 8.347332 4.105477 18 6 0 0.283882 9.777799 4.192939 19 6 0 1.559306 10.217567 4.182281 20 6 0 2.589759 9.395653 4.384916 21 6 0 3.040260 7.614725 6.291611 22 6 0 2.291221 6.927558 7.363594 23 6 0 1.091168 5.481723 8.896181 24 6 0 1.333738 6.743519 9.357611 25 6 0 0.942742 7.293569 10.668702 26 6 0 0.245933 6.522754 11.606116 27 6 0 -0.114214 7.052568 12.832136 28 6 0 0.220560 8.374464 13.142572 29 6 0 0.916356 9.154789 12.215274 30 6 0 1.271372 8.614202 10.991369 31 6 0 -0.150163 8.927956 14.412068 32 1 0 4.411198 5.520655 0.476209 33 1 0 5.924889 8.892597 2.399258 34 1 0 0.837916 6.466487 4.696088 35 1 0 -0.579285 10.398100 4.428251 36 1 0 3.647449 8.419877 6.691296 37 1 0 0.581959 4.666758 9.388048 38 1 0 -0.021421 5.496669 11.382588 39 1 0 -0.653810 6.447332 13.551137 40 1 0 1.175646 10.179230 12.456148 41 1 0 1.810281 9.212270 10.267676 42 1 0 5.279373 8.256047 4.811006 43 1 0 5.595637 6.521810 5.015383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246676 0.000000 3 F 5.951424 5.292617 0.000000 4 O 2.845903 4.923244 4.201616 0.000000 5 H 3.744584 5.125972 4.313442 0.981540 0.000000 6 N 7.596864 7.039974 4.062204 4.797273 4.075819 7 N 5.585472 6.053599 4.041089 2.739922 1.910491 8 N 5.634125 6.203293 2.977527 2.938953 2.485960 9 N 2.562880 5.662628 5.324175 4.204218 5.168005 10 N 9.352100 11.780235 12.252536 11.749573 12.726806 11 C 6.837411 6.567945 4.513248 4.002399 3.132936 12 C 6.900931 6.793328 3.015171 4.232010 3.728548 13 C 4.671345 6.139575 2.757838 2.414668 2.476552 14 C 3.356301 4.910816 2.959191 1.379047 1.913800 15 C 3.720031 3.692052 2.415368 2.486031 2.958759 16 C 3.617977 2.337407 3.603053 2.806886 3.189792 17 C 4.739957 1.344683 3.989207 4.125055 4.395917 18 C 5.670190 2.401868 3.558764 5.043543 5.340709 19 C 5.856419 3.583570 2.339762 4.857474 5.125914 20 C 5.130300 4.058307 1.353586 3.791022 4.065676 21 C 2.869468 4.874098 3.237227 2.400650 3.214615 22 C 1.743788 5.046275 4.662183 2.909037 3.875535 23 C 1.714952 6.074928 7.057899 4.514583 5.441577 24 C 2.543167 6.206906 6.648840 4.946412 5.920719 25 C 3.989188 7.223393 7.694780 6.401063 7.377734 26 C 4.705632 8.067642 9.028224 7.372824 8.335995 27 C 6.079492 9.153574 10.067863 8.703479 9.673113 28 C 6.767466 9.479633 9.956488 9.170767 10.148323 29 C 6.299385 8.779720 8.771153 8.418769 9.386801 30 C 4.984024 7.641968 7.562215 7.035095 8.002600 31 C 8.196991 10.736113 11.210949 10.596832 11.574253 32 H 7.352592 6.859484 5.487619 4.584223 3.633385 33 H 7.406397 7.252377 2.738023 4.923512 4.573565 34 H 3.017604 2.587213 4.482713 2.439740 2.839412 35 H 6.320928 2.660751 4.490154 6.026352 6.368003 36 H 3.733770 5.619686 3.027363 3.327138 4.060393 37 H 2.444654 6.690343 8.095193 5.282464 6.154374 38 H 4.431440 8.050282 9.367164 7.234409 8.165440 39 H 6.775356 9.894461 11.080563 9.497885 10.455001 40 H 7.123134 9.273636 8.911488 9.030931 9.981058 41 H 4.918591 7.251522 6.640965 6.581437 7.521560 42 H 5.267247 6.497880 2.223772 3.351855 3.512671 43 H 4.666109 6.966665 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630579 6.149549 0.000000 10 N 15.698474 14.237282 13.665085 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602468 13 C 3.608941 2.433207 1.453658 4.892449 12.324083 14 C 4.483130 2.890241 2.442484 3.774873 11.368314 15 C 4.964116 3.795434 3.314840 3.603997 10.971380 16 C 5.586568 4.289012 4.231397 4.024128 11.127886 17 C 6.166735 5.234496 5.155160 4.838915 11.390983 18 C 6.429925 5.897545 5.521063 5.127286 11.275287 19 C 5.686897 5.398748 4.754086 5.073511 11.463712 20 C 4.801852 4.315372 3.553543 4.521877 11.462459 21 C 5.792668 4.353045 3.768611 2.409316 9.945623 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247505 7.169138 2.303219 7.766135 24 C 9.309885 7.570370 7.251772 1.377656 6.860268 25 C 10.640891 8.983584 8.579214 2.458635 5.385824 26 C 11.817111 10.045028 9.752162 3.743095 4.826384 27 C 13.052004 11.345062 10.983966 4.878479 3.505833 28 C 13.232555 11.694447 11.182891 5.072188 2.591202 29 C 12.202178 10.805748 10.184554 4.219985 3.506254 30 C 10.875088 9.433777 8.845828 2.835835 4.827424 31 C 14.591539 13.099015 12.550807 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588959 16.195924 33 H 2.149227 3.226973 2.128933 7.345489 14.520644 34 H 5.902483 4.280707 4.497701 4.100776 11.202015 35 H 7.461624 6.978959 6.604417 5.587477 11.057116 36 H 6.046036 4.896157 4.044031 2.566955 9.704891 37 H 10.040502 8.017502 8.055493 3.346295 7.734353 38 H 11.857100 9.960839 9.809834 4.102908 5.626899 39 H 13.959926 12.182704 11.890827 5.843226 3.488354 40 H 12.521303 11.278892 10.552400 4.848579 3.489118 41 H 10.100295 8.806516 8.111287 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954364 12.123692 43 H 4.151341 2.778083 2.083249 5.079784 12.381177 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719885 4.143921 2.696115 1.568245 0.000000 16 C 5.115313 5.056897 3.898078 2.589621 1.478262 17 C 5.832448 5.738394 4.983890 3.819809 2.449376 18 C 6.394706 5.870140 5.300775 4.368356 2.816526 19 C 5.872706 4.960476 4.503156 3.885030 2.437971 20 C 4.941527 3.921284 3.176177 2.672574 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622864 6.176821 3.871144 2.617058 2.687351 23 C 8.502968 8.397657 6.064552 4.789327 4.902379 24 C 8.808653 8.382626 6.024775 4.833239 4.740572 25 C 10.211015 9.655025 7.301647 6.185092 5.972361 26 C 11.292111 10.882313 8.499739 7.339220 7.180908 27 C 12.584744 12.072598 9.697704 8.585132 8.354452 28 C 12.902697 12.175448 9.859651 8.844162 8.507163 29 C 11.977337 11.100022 8.855445 7.920873 7.522343 30 C 10.613430 9.796972 7.528732 6.552882 6.197271 31 C 14.299128 13.510744 11.216130 10.236594 9.862514 32 H 1.080591 3.137240 4.464567 4.891986 5.499662 33 H 3.151004 1.079890 2.879904 4.054633 4.431411 34 H 5.195340 5.483968 4.174864 2.766702 2.218418 35 H 7.450244 6.917076 6.345494 5.378436 3.813960 36 H 5.972807 4.902193 2.750793 2.174797 2.208852 37 H 9.268310 9.315185 7.001917 5.728462 5.882160 38 H 11.217548 11.003630 8.618974 7.404103 7.349510 39 H 13.432455 13.013858 10.621761 9.482101 9.286602 40 H 12.407602 11.373418 9.224061 8.393339 7.924016 41 H 9.942220 8.981091 6.797764 5.919254 5.502489 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180742 1.092702 2.117013 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345199 1.333580 0.000000 21 C 2.638953 3.743270 4.084230 3.662961 2.647668 22 C 3.118382 4.179785 4.712361 4.634718 3.879838 23 C 4.785096 5.671176 6.420940 6.698374 6.157608 24 C 4.861570 5.630338 6.081357 6.237301 5.774002 25 C 6.106613 6.701584 6.967137 7.141678 6.827692 26 C 7.154020 7.720918 8.096417 8.395827 8.117438 27 C 8.358961 8.824582 9.067585 9.361510 9.173715 28 C 8.657238 9.038060 9.059211 9.245327 9.129757 29 C 7.821963 8.191548 8.071309 8.128460 8.010793 30 C 6.520684 6.991367 6.967621 7.001240 6.781889 31 C 10.016650 10.325758 10.263588 10.451503 10.405272 32 H 5.662567 6.310541 6.998007 6.627914 5.797521 33 H 5.513414 6.102366 5.985134 4.898268 3.913949 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477775 4.397463 4.404466 3.726551 2.718499 37 H 5.621056 6.457004 7.293885 7.672463 7.171125 38 H 7.188961 7.816351 8.373311 8.753855 8.425422 39 H 9.205893 9.663630 9.977332 10.338666 10.160361 40 H 8.326175 8.617731 8.320878 8.282846 8.231555 41 H 5.995476 6.455664 6.289050 6.172976 5.937009 42 H 4.304846 5.236588 5.258580 4.252264 2.951996 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405932 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050969 9.478685 10.911477 33 H 5.010434 6.458293 8.786861 8.609058 9.785825 34 H 2.952028 3.072503 4.321421 4.695997 6.030520 35 H 4.931571 5.375938 6.850079 6.427613 7.134276 36 H 1.084756 2.125642 4.475359 3.908026 4.940017 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673957 2.143562 42 H 2.759912 4.148451 6.475075 6.207044 7.351553 43 H 3.058295 4.074051 6.035943 6.088340 7.362409 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925958 13.247454 13.643402 12.776013 11.401629 33 H 11.073976 12.194319 12.174836 11.023081 9.775331 34 H 6.935568 8.212510 8.681278 7.985692 6.665668 35 H 8.198844 9.057271 8.981884 8.026238 7.048527 36 H 6.270952 7.330045 7.305107 6.205908 4.916719 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632112 9.740517 9.747851 8.640998 7.374906 43 H 8.488645 9.694624 9.918416 8.981464 7.667450 31 32 33 34 35 31 C 0.000000 32 H 15.054033 0.000000 33 H 13.461616 4.166459 0.000000 34 H 10.071514 5.609842 6.085946 0.000000 35 H 10.100598 8.019540 6.977652 4.187812 0.000000 36 H 8.619183 6.900443 4.881781 3.961068 5.186522 37 H 6.628317 9.737201 9.759498 5.031802 7.667878 38 H 4.579089 11.772756 11.295625 6.810895 8.526314 39 H 2.673641 14.052288 13.176608 8.979839 9.941890 40 H 2.673776 13.254813 11.196060 8.609126 8.220390 41 H 4.593491 10.782654 8.885054 6.287083 6.419899 42 H 11.050418 5.198708 2.576512 4.789809 6.249701 43 H 11.273928 4.796801 3.545864 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634302 2.242991 0.000000 39 H 8.333618 4.693494 2.450772 0.000000 40 H 6.514495 6.336643 4.950947 4.298020 0.000000 41 H 4.097995 4.790010 4.289971 4.949520 2.475315 42 H 2.495097 7.476497 8.882470 10.717463 8.887486 43 H 3.194805 6.906401 8.552400 10.579236 9.395639 41 42 43 41 H 0.000000 42 H 6.536376 0.000000 43 H 7.010997 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202513 0.0637671 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4396961286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000035 0.000017 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2221 2135. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 456. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2053 693. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000924 0.000000027 -0.000000419 2 9 0.000000713 0.000001950 -0.000000398 3 9 0.000001238 -0.000000138 0.000000723 4 8 -0.000000434 -0.000000011 -0.000000299 5 1 -0.000000402 0.000000018 -0.000000181 6 7 0.000000811 0.000000010 0.000000321 7 7 0.000000198 -0.000000009 0.000000066 8 7 0.000000382 -0.000000375 0.000000283 9 7 -0.000000437 -0.000000167 -0.000000185 10 7 -0.000000800 -0.000000560 -0.000000057 11 6 0.000000278 -0.000000012 0.000000289 12 6 0.000000964 -0.000000551 0.000000736 13 6 0.000000279 -0.000000639 0.000000356 14 6 -0.000000097 -0.000000338 0.000000107 15 6 0.000000831 0.000000568 0.000000075 16 6 0.000000286 0.000000934 -0.000000210 17 6 0.000000504 0.000001344 -0.000000231 18 6 0.000001413 0.000001278 0.000000183 19 6 0.000001641 0.000000697 0.000000456 20 6 0.000000971 0.000000361 0.000000212 21 6 0.000000154 -0.000000234 0.000000177 22 6 -0.000000230 -0.000000108 -0.000000045 23 6 -0.000001037 0.000000021 -0.000000580 24 6 -0.000000766 -0.000000206 -0.000000301 25 6 -0.000000685 -0.000000229 -0.000000265 26 6 -0.000001175 -0.000000175 -0.000000476 27 6 -0.000001138 0.000000053 -0.000000354 28 6 -0.000000795 -0.000000408 -0.000000048 29 6 -0.000000362 -0.000000593 0.000000290 30 6 -0.000000234 -0.000000416 0.000000098 31 6 -0.000000428 -0.000000677 -0.000000490 32 1 0.000000180 0.000000376 -0.000000062 33 1 0.000001240 -0.000000617 0.000000861 34 1 -0.000000108 0.000000856 -0.000000411 35 1 0.000001506 0.000001582 0.000000139 36 1 0.000000358 -0.000000560 0.000000417 37 1 -0.000001565 0.000000145 -0.000000814 38 1 -0.000001552 -0.000000025 -0.000000758 39 1 -0.000001525 -0.000000155 -0.000000729 40 1 0.000000118 -0.000000695 0.000000289 41 1 0.000000133 -0.000000492 0.000000238 42 1 0.000000600 -0.000000825 0.000000626 43 1 -0.000000106 -0.000001004 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000656 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 0.000000107 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.46D-11 DEPred=-9.92D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.87003314D-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: 0.19049 0.80951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 -0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 0.00000 -0.00000 3.24079 R3 2.54108 -0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 0.00000 0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 0.00000 0.00000 1.85484 R6 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 -0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 0.00000 -0.00000 2.53139 R12 2.74702 -0.00000 0.00000 -0.00000 0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 0.00000 -0.00000 0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04070 0.00000 -0.00000 -0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 -0.00000 -0.00000 2.96355 R22 2.77275 0.00000 -0.00000 0.00000 -0.00000 2.77275 R23 2.79351 0.00000 0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 0.00000 -0.00000 2.77533 R25 2.98667 -0.00000 0.00000 -0.00000 -0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 0.00000 0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 -0.00000 -0.00000 0.00000 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-0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.777219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734456 5.275620 7.319862 2 9 0 -1.123721 7.877718 3.771948 3 9 0 3.834729 9.718651 3.963102 4 8 0 3.139300 5.677175 4.877665 5 1 0 3.376073 5.429667 3.957829 6 7 0 5.317178 7.407702 0.969219 7 7 0 4.494019 6.002651 2.518433 8 7 0 4.996591 7.113346 3.109806 9 7 0 2.017302 7.547422 8.471933 10 7 0 -0.449352 9.374768 15.437111 11 6 0 4.706605 6.229375 1.236536 12 6 0 5.477583 7.936988 2.169237 13 6 0 4.934304 7.259673 4.554739 14 6 0 3.530827 6.986914 5.059493 15 6 0 2.381031 8.044348 4.920950 16 6 0 1.044946 7.519968 4.567167 17 6 0 0.091335 8.347340 4.105515 18 6 0 0.283889 9.777806 4.192979 19 6 0 1.559314 10.217569 4.182307 20 6 0 2.589767 9.395653 4.384928 21 6 0 3.040282 7.614717 6.291615 22 6 0 2.291247 6.927549 7.363600 23 6 0 1.091207 5.481709 8.896192 24 6 0 1.333757 6.743512 9.357614 25 6 0 0.942746 7.293567 10.668698 26 6 0 0.245924 6.522756 11.606106 27 6 0 -0.114237 7.052575 12.832120 28 6 0 0.220535 8.374472 13.142555 29 6 0 0.916343 9.154793 12.215263 30 6 0 1.271374 8.614201 10.991364 31 6 0 -0.150204 8.927970 14.412044 32 1 0 4.411168 5.520661 0.476194 33 1 0 5.924879 8.892596 2.399241 34 1 0 0.837919 6.466491 4.696113 35 1 0 -0.579273 10.398109 4.428304 36 1 0 3.647476 8.419865 6.691297 37 1 0 0.582007 4.666741 9.388063 38 1 0 -0.021430 5.496672 11.382578 39 1 0 -0.653844 6.447343 13.551116 40 1 0 1.175632 10.179234 12.456136 41 1 0 1.810292 9.212266 10.267676 42 1 0 5.279381 8.256040 4.810992 43 1 0 5.595644 6.521802 5.015361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246693 0.000000 3 F 5.951429 5.292617 0.000000 4 O 2.845902 4.923245 4.201615 0.000000 5 H 3.744583 5.125978 4.313441 0.981540 0.000000 6 N 7.596863 7.039984 4.062201 4.797273 4.075819 7 N 5.585470 6.053608 4.041087 2.739922 1.910490 8 N 5.634122 6.203299 2.977524 2.938953 2.485960 9 N 2.562880 5.662595 5.324175 4.204220 5.168006 10 N 9.352100 11.780152 12.252530 11.749575 12.726807 11 C 6.837410 6.567957 4.513245 4.002399 3.132936 12 C 6.900929 6.793336 3.015169 4.232010 3.728548 13 C 4.671338 6.139577 2.757838 2.414668 2.476552 14 C 3.356298 4.910817 2.959192 1.379047 1.913800 15 C 3.720039 3.692053 2.415368 2.486031 2.958761 16 C 3.617990 2.337407 3.603053 2.806887 3.189797 17 C 4.739972 1.344683 3.989207 4.125056 4.395922 18 C 5.670205 2.401868 3.558765 5.043544 5.340713 19 C 5.856431 3.583570 2.339762 4.857474 5.125916 20 C 5.130308 4.058308 1.353586 3.791022 4.065678 21 C 2.869468 4.874096 3.237230 2.400651 3.214616 22 C 1.743788 5.046265 4.662186 2.909038 3.875535 23 C 1.714952 6.074920 7.057901 4.514582 5.441577 24 C 2.543167 6.206874 6.648840 4.946413 5.920720 25 C 3.989188 7.223342 7.694778 6.401065 7.377734 26 C 4.705632 8.067583 9.028221 7.372825 8.335996 27 C 6.079492 9.153504 10.067859 8.703481 9.673114 28 C 6.767466 9.479561 9.956484 9.170769 10.148325 29 C 6.299385 8.779656 8.771150 8.418771 9.386802 30 C 4.984024 7.641915 7.562213 7.035097 8.002602 31 C 8.196991 10.736034 11.210944 10.596834 11.574255 32 H 7.352592 6.859497 5.487615 4.584222 3.633384 33 H 7.406394 7.252383 2.738020 4.923512 4.573564 34 H 3.017617 2.587213 4.482713 2.439741 2.839418 35 H 6.320944 2.660751 4.490154 6.026352 6.368008 36 H 3.733767 5.619683 3.027368 3.327139 4.060394 37 H 2.444654 6.690339 8.095196 5.282463 6.154373 38 H 4.431440 8.050224 9.367160 7.234410 8.165440 39 H 6.775356 9.894387 11.080558 9.497887 10.455002 40 H 7.123134 9.273572 8.911485 9.030933 9.981060 41 H 4.918591 7.251478 6.640965 6.581439 7.521562 42 H 5.267240 6.497880 2.223773 3.351856 3.512671 43 H 4.666097 6.966667 3.798410 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197526 6.630581 6.149552 0.000000 10 N 15.698475 14.237286 13.665093 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200645 14.602474 13 C 3.608941 2.433207 1.453658 4.892455 12.324099 14 C 4.483130 2.890242 2.442484 3.774874 11.368317 15 C 4.964117 3.795435 3.314840 3.603986 10.971360 16 C 5.586573 4.289017 4.231400 4.024106 11.127843 17 C 6.166743 5.234503 5.155164 4.838887 11.390918 18 C 6.429932 5.897549 5.521066 5.127259 11.275220 19 C 5.686900 5.398750 4.754087 5.073493 11.463667 20 C 4.801853 4.315372 3.553543 4.521868 11.462436 21 C 5.792668 4.353045 3.768610 2.409316 9.945624 22 C 7.090481 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247504 7.169137 2.303219 7.766135 24 C 9.309885 7.570371 7.251775 1.377656 6.860268 25 C 10.640892 8.983586 8.579218 2.458635 5.385824 26 C 11.817111 10.045029 9.752166 3.743095 4.826384 27 C 13.052004 11.345065 10.983972 4.878479 3.505833 28 C 13.232556 11.694450 11.182898 5.072188 2.591202 29 C 12.202180 10.805752 10.184561 4.219985 3.506254 30 C 10.875089 9.433779 8.845833 2.835835 4.827424 31 C 14.591540 13.099018 12.550815 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195920 33 H 2.149227 3.226973 2.128932 7.345491 14.520653 34 H 5.902489 4.280713 4.497705 4.100753 11.201972 35 H 7.461631 6.978964 6.604420 5.587446 11.057031 36 H 6.046037 4.896157 4.044031 2.566961 9.704901 37 H 10.040501 8.017500 8.055492 3.346295 7.734352 38 H 11.857100 9.960841 9.809838 4.102908 5.626899 39 H 13.959926 12.182706 11.890834 5.843226 3.488354 40 H 12.521305 11.278895 10.552407 4.848579 3.489118 41 H 10.100297 8.806519 8.111292 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954371 12.123710 43 H 4.151341 2.778083 2.083250 5.079795 12.381206 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719887 4.143922 2.696114 1.568245 0.000000 16 C 5.115319 5.056901 3.898079 2.589621 1.478262 17 C 5.832456 5.738400 4.983891 3.819809 2.449376 18 C 6.394712 5.870145 5.300776 4.368356 2.816526 19 C 5.872709 4.960478 4.503156 3.885030 2.437971 20 C 4.941528 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622864 6.176821 3.871145 2.617058 2.687349 23 C 8.502967 8.397656 6.064551 4.789326 4.902379 24 C 8.808652 8.382628 6.024780 4.833239 4.740564 25 C 10.211015 9.655028 7.301656 6.185093 5.972348 26 C 11.292110 10.882317 8.499749 7.339221 7.180894 27 C 12.584743 12.072602 9.697716 8.585134 8.354435 28 C 12.902696 12.175453 9.859665 8.844164 8.507145 29 C 11.977338 11.100027 8.855457 7.920876 7.522327 30 C 10.613430 9.796976 7.528742 6.552884 6.197258 31 C 14.299127 13.510750 11.216145 10.236596 9.862495 32 H 1.080591 3.137240 4.464567 4.891986 5.499664 33 H 3.151004 1.079890 2.879904 4.054634 4.431411 34 H 5.195348 5.483972 4.174865 2.766702 2.218418 35 H 7.450251 6.917080 6.345494 5.378436 3.813959 36 H 5.972808 4.902193 2.750792 2.174797 2.208852 37 H 9.268308 9.315183 7.001915 5.728461 5.882161 38 H 11.217546 11.003633 8.618983 7.404104 7.349497 39 H 13.432454 13.013862 10.621774 9.482102 9.286585 40 H 12.407603 11.373423 9.224074 8.393342 7.923999 41 H 9.942221 8.981095 6.797773 5.919256 5.502477 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892997 3.180741 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723820 2.345199 1.333580 0.000000 21 C 2.638951 3.743268 4.084229 3.662961 2.647669 22 C 3.118375 4.179777 4.712355 4.634716 3.879838 23 C 4.785092 5.671170 6.420937 6.698374 6.157609 24 C 4.861551 5.630312 6.081334 6.237287 5.773995 25 C 6.106585 6.701544 6.967099 7.141653 6.827679 26 C 7.153987 7.720872 8.096372 8.395798 8.117423 27 C 8.358924 8.824528 9.067532 9.361475 9.173696 28 C 8.657200 9.038004 9.059154 9.245290 9.129737 29 C 7.821929 8.191497 8.071257 8.128425 8.010775 30 C 6.520654 6.991324 6.967578 7.001211 6.781875 31 C 10.016609 10.325697 10.263525 10.451461 10.405250 32 H 5.662573 6.310550 6.998014 6.627918 5.797522 33 H 5.513416 6.102370 5.985137 4.898269 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324095 36 H 3.477773 4.397461 4.404465 3.726552 2.718501 37 H 5.621055 6.457003 7.293886 7.672465 7.171128 38 H 7.188930 7.816307 8.373271 8.753829 8.425408 39 H 9.205854 9.663574 9.977277 10.338629 10.160342 40 H 8.326140 8.617680 8.320824 8.282809 8.231536 41 H 5.995450 6.455628 6.289013 6.172952 5.936997 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870079 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405932 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512678 4.953620 3.762269 2.420067 30 C 5.120122 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050968 9.478683 10.911474 33 H 5.010434 6.458294 8.786860 8.609060 9.785829 34 H 2.952024 3.072494 4.321414 4.695976 6.030490 35 H 4.931569 5.375931 6.850074 6.427586 7.134230 36 H 1.084756 2.125643 4.475359 3.908030 4.940023 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228590 6.869462 5.064185 4.650133 3.401989 40 H 6.932171 6.144264 5.894665 4.629258 3.402388 41 H 4.458038 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475074 6.207050 7.351563 43 H 3.058294 4.074052 6.035942 6.088349 7.362425 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247451 13.643399 12.776011 11.401627 33 H 11.073980 12.194325 12.174843 11.023088 9.775336 34 H 6.935534 8.212472 8.681240 7.985658 6.665638 35 H 8.198790 9.057206 8.981813 8.026172 7.048473 36 H 6.270959 7.330053 7.305115 6.205917 4.916727 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632123 9.740531 9.747866 8.641012 7.374917 43 H 8.488665 9.694647 9.918441 8.981486 7.667468 31 32 33 34 35 31 C 0.000000 32 H 15.054029 0.000000 33 H 13.461624 4.166459 0.000000 34 H 10.071474 5.609850 6.085949 0.000000 35 H 10.100519 8.019549 6.977654 4.187812 0.000000 36 H 8.619192 6.900443 4.881781 3.961066 5.186520 37 H 6.628317 9.737200 9.759497 5.031798 7.667879 38 H 4.579089 11.772753 11.295629 6.810862 8.526265 39 H 2.673641 14.052283 13.176615 8.979800 9.941821 40 H 2.673776 13.254811 11.196068 8.609092 8.220322 41 H 4.593491 10.782653 8.885059 6.287058 6.419852 42 H 11.050434 5.198708 2.576512 4.789809 6.249698 43 H 11.273955 4.796802 3.545863 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634308 2.242991 0.000000 39 H 8.333625 4.693493 2.450771 0.000000 40 H 6.514504 6.336643 4.950947 4.298020 0.000000 41 H 4.098002 4.790010 4.289971 4.949520 2.475315 42 H 2.495095 7.476495 8.882480 10.717477 8.887501 43 H 3.194803 6.906398 8.552419 10.579261 9.395662 41 42 43 41 H 0.000000 42 H 6.536386 0.000000 43 H 7.011012 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202524 0.0637673 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4403772116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= 0.000032 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3428 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2334 1820. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001008 0.000000128 -0.000000531 2 9 0.000000555 0.000001890 -0.000000507 3 9 0.000001375 -0.000000067 0.000000692 4 8 -0.000000430 0.000000005 -0.000000199 5 1 -0.000000383 0.000000081 -0.000000227 6 7 0.000000886 -0.000000120 0.000000502 7 7 0.000000053 -0.000000143 0.000000055 8 7 0.000000427 -0.000000373 0.000000366 9 7 -0.000000249 -0.000000246 -0.000000071 10 7 -0.000000657 -0.000000588 -0.000000032 11 6 0.000000397 0.000000111 0.000000155 12 6 0.000000898 -0.000000409 0.000000526 13 6 0.000000211 -0.000000675 0.000000418 14 6 0.000000045 -0.000000138 0.000000132 15 6 0.000000437 0.000000247 0.000000119 16 6 0.000000352 0.000000932 -0.000000187 17 6 0.000000892 0.000001363 -0.000000142 18 6 0.000001311 0.000001281 0.000000129 19 6 0.000001495 0.000000762 0.000000417 20 6 0.000001045 0.000000260 0.000000394 21 6 0.000000110 -0.000000240 0.000000142 22 6 -0.000000299 -0.000000140 -0.000000110 23 6 -0.000001185 0.000000031 -0.000000591 24 6 -0.000000706 -0.000000137 -0.000000274 25 6 -0.000000727 -0.000000230 -0.000000254 26 6 -0.000001190 -0.000000145 -0.000000499 27 6 -0.000001142 -0.000000183 -0.000000445 28 6 -0.000000696 -0.000000414 -0.000000113 29 6 -0.000000255 -0.000000544 0.000000137 30 6 -0.000000256 -0.000000413 0.000000057 31 6 -0.000000641 -0.000000563 -0.000000242 32 1 0.000000212 0.000000345 -0.000000024 33 1 0.000001243 -0.000000639 0.000000860 34 1 -0.000000091 0.000000977 -0.000000432 35 1 0.000001520 0.000001575 0.000000082 36 1 0.000000350 -0.000000557 0.000000392 37 1 -0.000001575 0.000000148 -0.000000812 38 1 -0.000001546 0.000000002 -0.000000753 39 1 -0.000001506 -0.000000160 -0.000000677 40 1 0.000000137 -0.000000675 0.000000328 41 1 0.000000098 -0.000000499 0.000000245 42 1 0.000000607 -0.000000831 0.000000626 43 1 -0.000000115 -0.000001010 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -4.73D-11 DEPred=-4.78D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.31190765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66849 0.33151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 0.00000 0.00000 3.29528 R2 3.24079 0.00000 0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 0.00000 0.00000 2.54108 R4 2.55791 0.00000 -0.00000 0.00000 0.00000 2.55791 R5 1.85484 0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 0.00000 0.00000 2.55827 R8 2.49696 -0.00000 -0.00000 0.00000 -0.00000 2.49696 R9 2.56052 0.00000 0.00000 0.00000 0.00000 2.56052 R10 2.49262 -0.00000 0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 0.00000 0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 -0.00000 0.00000 0.00000 2.74702 R13 2.45497 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0.00000 2.52010 R32 2.79169 -0.00000 -0.00000 0.00000 -0.00000 2.79169 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57993 0.00000 0.00000 0.00000 0.00000 2.57993 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64457 0.00000 0.00000 0.00000 0.00000 2.64457 R38 2.64304 0.00000 0.00000 0.00000 0.00000 2.64304 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R41 2.64282 -0.00000 0.00000 -0.00000 -0.00000 2.64282 R42 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R43 2.64083 -0.00000 0.00000 -0.00000 -0.00000 2.64083 R44 2.70924 -0.00000 0.00000 -0.00000 -0.00000 2.70924 R45 2.61590 -0.00000 -0.00000 0.00000 0.00000 2.61590 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55366 0.00000 0.00000 -0.00000 -0.00000 1.55366 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79679 0.00000 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0.00000 0.00000 0.00000 -0.00026 D110 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.786145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734475 5.275610 7.319867 2 9 0 -1.123718 7.877752 3.771979 3 9 0 3.834749 9.718646 3.963113 4 8 0 3.139293 5.677171 4.877658 5 1 0 3.376062 5.429665 3.957821 6 7 0 5.317159 7.407702 0.969208 7 7 0 4.494005 6.002647 2.518422 8 7 0 4.996585 7.113337 3.109796 9 7 0 2.017311 7.547415 8.471934 10 7 0 -0.449395 9.374781 15.437088 11 6 0 4.706584 6.229376 1.236524 12 6 0 5.477574 7.936982 2.169228 13 6 0 4.934308 7.259657 4.554730 14 6 0 3.530831 6.986905 5.059491 15 6 0 2.381042 8.044350 4.920959 16 6 0 1.044951 7.519982 4.567183 17 6 0 0.091344 8.347363 4.105541 18 6 0 0.283910 9.777827 4.193008 19 6 0 1.559338 10.217581 4.182330 20 6 0 2.589785 9.395655 4.384941 21 6 0 3.040298 7.614707 6.291618 22 6 0 2.291261 6.927540 7.363603 23 6 0 1.091222 5.481700 8.896196 24 6 0 1.333767 6.743505 9.357615 25 6 0 0.942748 7.293564 10.668695 26 6 0 0.245960 6.522741 11.606119 27 6 0 -0.114212 7.052564 12.832128 28 6 0 0.220515 8.374477 13.142542 29 6 0 0.916290 9.154810 12.215235 30 6 0 1.271332 8.614213 10.991342 31 6 0 -0.150237 8.927979 14.412026 32 1 0 4.411138 5.520668 0.476181 33 1 0 5.924875 8.892587 2.399234 34 1 0 0.837917 6.466506 4.696127 35 1 0 -0.579245 10.398136 4.428340 36 1 0 3.647500 8.419849 6.691301 37 1 0 0.582020 4.666733 9.388066 38 1 0 -0.021356 5.496643 11.382608 39 1 0 -0.653791 6.447322 13.551136 40 1 0 1.175543 10.179264 12.456093 41 1 0 1.810224 9.212287 10.267642 42 1 0 5.279393 8.256020 4.810986 43 1 0 5.595645 6.521779 5.015345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246705 0.000000 3 F 5.951430 5.292619 0.000000 4 O 2.845900 4.923245 4.201616 0.000000 5 H 3.744582 5.125981 4.313443 0.981540 0.000000 6 N 7.596862 7.039983 4.062200 4.797272 4.075818 7 N 5.585469 6.053613 4.041090 2.739923 1.910490 8 N 5.634119 6.203300 2.977524 2.938952 2.485959 9 N 2.562880 5.662575 5.324171 4.204221 5.168006 10 N 9.352100 11.780092 12.252520 11.749577 12.726808 11 C 6.837409 6.567960 4.513247 4.002398 3.132935 12 C 6.900926 6.793333 3.015166 4.232009 3.728546 13 C 4.671333 6.139578 2.757838 2.414668 2.476551 14 C 3.356297 4.910817 2.959193 1.379046 1.913800 15 C 3.720045 3.692052 2.415368 2.486031 2.958763 16 C 3.618000 2.337407 3.603054 2.806887 3.189800 17 C 4.739984 1.344683 3.989209 4.125056 4.395925 18 C 5.670216 2.401868 3.558765 5.043544 5.340714 19 C 5.856440 3.583571 2.339762 4.857475 5.125918 20 C 5.130314 4.058308 1.353586 3.791022 4.065679 21 C 2.869467 4.874094 3.237229 2.400651 3.214616 22 C 1.743788 5.046261 4.662185 2.909038 3.875536 23 C 1.714952 6.074917 7.057901 4.514582 5.441576 24 C 2.543167 6.206857 6.648837 4.946413 5.920720 25 C 3.989188 7.223312 7.694773 6.401066 7.377735 26 C 4.705632 8.067579 9.028220 7.372825 8.335996 27 C 6.079492 9.153487 10.067856 8.703481 9.673114 28 C 6.767466 9.479512 9.956476 9.170770 10.148326 29 C 6.299385 8.779583 8.771137 8.418774 9.386804 30 C 4.984024 7.641847 7.562201 7.035099 8.002603 31 C 8.196991 10.735978 11.210934 10.596835 11.574256 32 H 7.352593 6.859502 5.487618 4.584222 3.633384 33 H 7.406390 7.252378 2.738014 4.923510 4.573562 34 H 3.017625 2.587214 4.482715 2.439741 2.839422 35 H 6.320957 2.660751 4.490154 6.026352 6.368010 36 H 3.733765 5.619682 3.027366 3.327139 4.060394 37 H 2.444654 6.690338 8.095196 5.282463 6.154373 38 H 4.431440 8.050252 9.367165 7.234408 8.165440 39 H 6.775355 9.894386 11.080557 9.497886 10.455001 40 H 7.123134 9.273477 8.911467 9.030936 9.981062 41 H 4.918592 7.251388 6.640947 6.581443 7.521564 42 H 5.267236 6.497881 2.223772 3.351856 3.512670 43 H 4.666090 6.966668 3.798409 2.601151 2.690283 6 7 8 9 10 6 N 0.000000 7 N 2.247627 0.000000 8 N 2.184385 1.354970 0.000000 9 N 8.197524 6.630583 6.149554 0.000000 10 N 15.698474 14.237290 13.665100 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830745 15.431582 12 C 1.321332 2.197953 1.339556 7.200645 14.602477 13 C 3.608941 2.433207 1.453658 4.892459 12.324111 14 C 4.483129 2.890243 2.442484 3.774875 11.368319 15 C 4.964114 3.795437 3.314839 3.603980 10.971345 16 C 5.586572 4.289021 4.231400 4.024092 11.127812 17 C 6.166740 5.234507 5.155165 4.838870 11.390872 18 C 6.429928 5.897552 5.521065 5.127243 11.275172 19 C 5.686896 5.398753 4.754085 5.073483 11.463634 20 C 4.801849 4.315374 3.553541 4.521861 11.462417 21 C 5.792667 4.353046 3.768610 2.409317 9.945624 22 C 7.090479 5.402156 5.044618 1.299112 8.870251 23 C 9.187228 7.247505 7.169137 2.303219 7.766135 24 C 9.309884 7.570373 7.251776 1.377656 6.860268 25 C 10.640890 8.983588 8.579221 2.458635 5.385824 26 C 11.817110 10.045030 9.752166 3.743095 4.826383 27 C 13.052003 11.345066 10.983973 4.878479 3.505832 28 C 13.232554 11.694453 11.182903 5.072188 2.591202 29 C 12.202178 10.805756 10.184569 4.219985 3.506254 30 C 10.875088 9.433784 8.845841 2.835835 4.827424 31 C 14.591538 13.099022 12.550820 6.472164 1.157532 32 H 2.150546 2.099981 3.132934 8.588957 16.195917 33 H 2.149227 3.226973 2.128932 7.345490 14.520657 34 H 5.902490 4.280718 4.497706 4.100738 11.201941 35 H 7.461627 6.978967 6.604419 5.587429 11.056972 36 H 6.046035 4.896158 4.044030 2.566965 9.704908 37 H 10.040499 8.017500 8.055491 3.346295 7.734352 38 H 11.857099 9.960840 9.809834 4.102908 5.626898 39 H 13.959924 12.182706 11.890833 5.843226 3.488353 40 H 12.521303 11.278901 10.552418 4.848579 3.489119 41 H 10.100296 8.806525 8.111303 2.457489 5.644064 42 H 3.934505 3.309136 2.068756 4.954375 12.123724 43 H 4.151342 2.778081 2.083250 5.079804 12.381230 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481929 2.538607 0.000000 14 C 4.070789 3.611935 1.516220 0.000000 15 C 4.719887 4.143918 2.696114 1.568245 0.000000 16 C 5.115321 5.056899 3.898079 2.589621 1.478262 17 C 5.832458 5.738397 4.983892 3.819809 2.449376 18 C 6.394712 5.870140 5.300775 4.368356 2.816526 19 C 5.872709 4.960472 4.503156 3.885030 2.437971 20 C 4.941527 3.921280 3.176177 2.672575 1.468644 21 C 5.499966 4.799820 2.594246 1.467274 1.580480 22 C 6.622863 6.176819 3.871145 2.617057 2.687348 23 C 8.502967 8.397654 6.064550 4.789326 4.902379 24 C 8.808652 8.382627 6.024783 4.833240 4.740559 25 C 10.211014 9.655029 7.301662 6.185094 5.972340 26 C 11.292110 10.882315 8.499749 7.339221 7.180894 27 C 12.584743 12.072601 9.697719 8.585134 8.354432 28 C 12.902696 12.175455 9.859675 8.844166 8.507133 29 C 11.977337 11.100031 8.855474 7.920878 7.522307 30 C 10.613429 9.796979 7.528757 6.552886 6.197238 31 C 14.299126 13.510752 11.216157 10.236598 9.862481 32 H 1.080591 3.137239 4.464567 4.891986 5.499665 33 H 3.151004 1.079890 2.879904 4.054632 4.431405 34 H 5.195351 5.483971 4.174865 2.766701 2.218417 35 H 7.450251 6.917075 6.345494 5.378436 3.813959 36 H 5.972807 4.902191 2.750792 2.174797 2.208852 37 H 9.268308 9.315182 7.001914 5.728460 5.882162 38 H 11.217546 11.003630 8.618976 7.404102 7.349506 39 H 13.432453 13.013860 10.621773 9.482102 9.286586 40 H 12.407602 11.373429 9.224096 8.393345 7.923972 41 H 9.942221 8.981100 6.797795 5.919260 5.502448 42 H 4.148757 2.668323 1.085123 2.174828 2.908150 43 H 3.892996 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638950 3.743267 4.084229 3.662962 2.647670 22 C 3.118372 4.179774 4.712353 4.634715 3.879837 23 C 4.785090 5.671169 6.420937 6.698375 6.157609 24 C 4.861540 5.630299 6.081322 6.237280 5.773990 25 C 6.106567 6.701521 6.967076 7.141638 6.827670 26 C 7.153985 7.720870 8.096372 8.395800 8.117423 27 C 8.358915 8.824516 9.067522 9.361469 9.173693 28 C 8.657173 9.037966 9.059115 9.245263 9.129722 29 C 7.821888 8.191438 8.071195 8.128380 8.010749 30 C 6.520614 6.991269 6.967520 7.001170 6.781850 31 C 10.016579 10.325653 10.263481 10.451430 10.405232 32 H 5.662577 6.310554 6.998016 6.627918 5.797522 33 H 5.513411 6.102363 5.985128 4.898260 3.913941 34 H 1.081342 2.108029 3.394834 3.854219 3.427214 35 H 3.307728 2.181641 1.088670 2.160245 3.324095 36 H 3.477772 4.397460 4.404464 3.726553 2.718502 37 H 5.621054 6.457002 7.293887 7.672468 7.171129 38 H 7.188945 7.816330 8.373295 8.753848 8.425420 39 H 9.205854 9.663574 9.977280 10.338633 10.160344 40 H 8.326087 8.617602 8.320741 8.282748 8.231501 41 H 5.995396 6.455551 6.288930 6.172891 5.936961 42 H 4.304845 5.236588 5.258578 4.252263 2.951994 43 H 4.680392 5.870080 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615464 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283214 5.975508 4.405933 3.776824 2.419853 28 C 7.447388 6.306961 5.211309 4.269083 2.794622 29 C 6.478624 5.512678 4.953620 3.762269 2.420067 30 C 5.120123 4.128633 3.772892 2.484454 1.398636 31 C 8.822994 7.722884 6.621362 5.702741 4.228292 32 H 6.331154 7.342327 9.050968 9.478683 10.911473 33 H 5.010431 6.458291 8.786858 8.609059 9.785829 34 H 2.952023 3.072489 4.321410 4.695963 6.030471 35 H 4.931569 5.375929 6.850075 6.427573 7.134203 36 H 1.084756 2.125644 4.475359 3.908033 4.940027 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737083 2.160577 39 H 8.228590 6.869462 5.064185 4.650132 3.401989 40 H 6.932172 6.144264 5.894665 4.629258 3.402388 41 H 4.458039 3.726246 4.039196 2.673957 2.143562 42 H 2.759910 4.148451 6.475073 6.207053 7.351569 43 H 3.058294 4.074053 6.035942 6.088356 7.362437 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925955 13.247450 13.643397 12.776007 11.401624 33 H 11.073978 12.194324 12.174844 11.023093 9.775340 34 H 6.935529 8.212461 8.681214 7.985619 6.665600 35 H 8.198790 9.057193 8.981766 8.026096 7.048404 36 H 6.270959 7.330055 7.305122 6.205927 4.916737 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381981 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390303 2.143722 1.082516 42 H 8.632122 9.740534 9.747877 8.641030 7.374934 43 H 8.488665 9.694653 9.918460 8.981516 7.667497 31 32 33 34 35 31 C 0.000000 32 H 15.054026 0.000000 33 H 13.461627 4.166458 0.000000 34 H 10.071444 5.609855 6.085945 0.000000 35 H 10.100464 8.019551 6.977645 4.187812 0.000000 36 H 8.619199 6.900443 4.881778 3.961064 5.186519 37 H 6.628317 9.737200 9.759494 5.031795 7.667881 38 H 4.579088 11.772755 11.295624 6.810875 8.526295 39 H 2.673641 14.052283 13.176612 8.979797 9.941825 40 H 2.673776 13.254806 11.196075 8.609043 8.220219 41 H 4.593491 10.782649 8.885066 6.287008 6.419754 42 H 11.050446 5.198708 2.576512 4.789809 6.249698 43 H 11.273977 4.796800 3.545866 4.768746 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634305 2.242991 0.000000 39 H 8.333625 4.693493 2.450771 0.000000 40 H 6.514517 6.336643 4.950947 4.298020 0.000000 41 H 4.098018 4.790011 4.289971 4.949520 2.475314 42 H 2.495095 7.476494 8.882473 10.717476 8.887525 43 H 3.194803 6.906397 8.552406 10.579260 9.395702 41 42 43 41 H 0.000000 42 H 6.536411 0.000000 43 H 7.011053 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202532 0.0637674 0.0616416 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4409571730 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000012 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= 35914800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1177 245. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 0.000000078 -0.000000525 2 9 0.000000760 0.000001958 -0.000000443 3 9 0.000001322 -0.000000136 0.000000635 4 8 -0.000000419 -0.000000044 -0.000000221 5 1 -0.000000418 0.000000075 -0.000000229 6 7 0.000000885 -0.000000223 0.000000531 7 7 0.000000037 -0.000000015 0.000000095 8 7 0.000000475 -0.000000472 0.000000485 9 7 -0.000000215 -0.000000255 0.000000099 10 7 -0.000000605 -0.000000599 -0.000000094 11 6 0.000000419 0.000000097 0.000000006 12 6 0.000000833 -0.000000331 0.000000564 13 6 0.000000254 -0.000000611 0.000000311 14 6 0.000000147 -0.000000144 0.000000163 15 6 0.000000528 0.000000222 0.000000211 16 6 0.000000283 0.000000865 -0.000000252 17 6 0.000000568 0.000001418 -0.000000248 18 6 0.000001310 0.000001283 0.000000054 19 6 0.000001338 0.000000757 0.000000415 20 6 0.000001273 0.000000398 0.000000536 21 6 0.000000136 -0.000000176 0.000000088 22 6 -0.000000458 -0.000000163 -0.000000162 23 6 -0.000001199 0.000000096 -0.000000553 24 6 -0.000000765 -0.000000137 -0.000000313 25 6 -0.000000741 -0.000000250 -0.000000255 26 6 -0.000001175 -0.000000104 -0.000000600 27 6 -0.000001262 -0.000000552 -0.000000590 28 6 -0.000000603 -0.000000445 -0.000000318 29 6 -0.000000043 -0.000000397 -0.000000117 30 6 -0.000000221 -0.000000491 0.000000012 31 6 -0.000000859 -0.000000357 0.000000348 32 1 0.000000207 0.000000312 -0.000000026 33 1 0.000001268 -0.000000628 0.000000866 34 1 -0.000000087 0.000000915 -0.000000428 35 1 0.000001549 0.000001525 0.000000096 36 1 0.000000371 -0.000000551 0.000000400 37 1 -0.000001535 0.000000176 -0.000000823 38 1 -0.000001577 0.000000066 -0.000000753 39 1 -0.000001570 -0.000000131 -0.000000630 40 1 0.000000179 -0.000000657 0.000000402 41 1 0.000000127 -0.000000530 0.000000292 42 1 0.000000611 -0.000000836 0.000000638 43 1 -0.000000154 -0.000001004 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000072 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.27D-11 DEPred=-1.79D-12 R=-7.13D+00 Trust test=-7.13D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15899 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.06363048D-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: 0.28891 0.71109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 -0.00000 -0.00000 -0.00000 -0.00000 3.29528 R2 3.24079 0.00000 0.00000 0.00000 0.00000 3.24079 R3 2.54108 -0.00000 -0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 -0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 0.00000 0.00000 -0.00000 0.00000 1.85484 R6 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R7 2.55827 -0.00000 -0.00000 -0.00000 -0.00000 2.55827 R8 2.49696 0.00000 0.00000 -0.00000 -0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 0.00000 0.00000 2.56052 R10 2.49262 0.00000 0.00000 0.00000 0.00000 2.49262 R11 2.53139 0.00000 0.00000 0.00000 0.00000 2.53139 R12 2.74702 -0.00000 -0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 0.00000 0.00000 0.00000 0.00000 2.45497 R14 2.60339 -0.00000 -0.00000 -0.00000 -0.00000 2.60339 R15 2.18742 -0.00000 0.00000 0.00000 0.00000 2.18742 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.86524 0.00000 -0.00000 -0.00000 -0.00000 2.86524 R19 2.05058 0.00000 0.00000 -0.00000 -0.00000 2.05058 R20 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R21 2.96355 0.00000 -0.00000 0.00000 -0.00000 2.96355 R22 2.77275 -0.00000 0.00000 0.00000 0.00000 2.77275 R23 2.79351 0.00000 0.00000 -0.00000 0.00000 2.79351 R24 2.77533 0.00000 0.00000 0.00000 0.00000 2.77533 R25 2.98667 0.00000 -0.00000 0.00000 -0.00000 2.98667 R26 2.54029 0.00000 -0.00000 -0.00000 -0.00000 2.54029 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73257 -0.00000 0.00000 -0.00000 0.00000 2.73257 R29 2.54953 0.00000 -0.00000 -0.00000 -0.00000 2.54953 R30 2.05729 -0.00000 -0.00000 -0.00000 -0.00000 2.05729 R31 2.52010 0.00000 -0.00000 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0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D91 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D92 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14140 D94 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D95 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D96 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D99 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D100 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D101 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D103 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D104 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D105 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D109 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D110 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D111 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.339522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734419 5.275634 7.319850 2 9 0 -1.123718 7.877705 3.771903 3 9 0 3.834724 9.718654 3.963104 4 8 0 3.139297 5.677178 4.877670 5 1 0 3.376076 5.429668 3.957836 6 7 0 5.317196 7.407699 0.969233 7 7 0 4.494032 6.002650 2.518446 8 7 0 4.996597 7.113348 3.109819 9 7 0 2.017291 7.547426 8.471933 10 7 0 -0.449304 9.374753 15.437137 11 6 0 4.706626 6.229371 1.236549 12 6 0 5.477593 7.936990 2.169250 13 6 0 4.934300 7.259679 4.554751 14 6 0 3.530820 6.986918 5.059496 15 6 0 2.381021 8.044349 4.920940 16 6 0 1.044942 7.519964 4.567146 17 6 0 0.091333 8.347332 4.105482 18 6 0 0.283882 9.777799 4.192944 19 6 0 1.559305 10.217566 4.182285 20 6 0 2.589759 9.395653 4.384918 21 6 0 3.040263 7.614724 6.291612 22 6 0 2.291226 6.927556 7.363595 23 6 0 1.091176 5.481721 8.896183 24 6 0 1.333741 6.743518 9.357612 25 6 0 0.942742 7.293569 10.668701 26 6 0 0.245927 6.522756 11.606112 27 6 0 -0.114222 7.052571 12.832131 28 6 0 0.220557 8.374465 13.142570 29 6 0 0.916359 9.154788 12.215275 30 6 0 1.271377 8.614200 10.991370 31 6 0 -0.150169 8.927958 14.412065 32 1 0 4.411195 5.520654 0.476208 33 1 0 5.924885 8.892599 2.399255 34 1 0 0.837916 6.466487 4.696092 35 1 0 -0.579285 10.398099 4.428258 36 1 0 3.647452 8.419876 6.691296 37 1 0 0.581970 4.666755 9.388051 38 1 0 -0.021432 5.496673 11.382582 39 1 0 -0.653823 6.447337 13.551130 40 1 0 1.175653 10.179228 12.456150 41 1 0 1.810291 9.212267 10.267680 42 1 0 5.279373 8.256048 4.811003 43 1 0 5.595638 6.521811 5.015380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246680 0.000000 3 F 5.951424 5.292617 0.000000 4 O 2.845903 4.923245 4.201616 0.000000 5 H 3.744583 5.125973 4.313443 0.981540 0.000000 6 N 7.596863 7.039974 4.062204 4.797273 4.075819 7 N 5.585471 6.053602 4.041090 2.739922 1.910491 8 N 5.634125 6.203294 2.977527 2.938953 2.485961 9 N 2.562880 5.662623 5.324174 4.204218 5.168005 10 N 9.352100 11.780224 12.252534 11.749573 12.726806 11 C 6.837410 6.567947 4.513249 4.002399 3.132936 12 C 6.900930 6.793328 3.015171 4.232010 3.728548 13 C 4.671343 6.139575 2.757838 2.414668 2.476552 14 C 3.356300 4.910816 2.959191 1.379047 1.913800 15 C 3.720032 3.692052 2.415368 2.486031 2.958760 16 C 3.617980 2.337407 3.603053 2.806886 3.189794 17 C 4.739960 1.344683 3.989207 4.125055 4.395919 18 C 5.670193 2.401868 3.558765 5.043544 5.340710 19 C 5.856422 3.583570 2.339762 4.857474 5.125915 20 C 5.130301 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874098 3.237227 2.400650 3.214615 22 C 1.743788 5.046273 4.662183 2.909037 3.875535 23 C 1.714952 6.074928 7.057899 4.514583 5.441577 24 C 2.543167 6.206902 6.648839 4.946412 5.920719 25 C 3.989188 7.223385 7.694779 6.401063 7.377734 26 C 4.705632 8.067630 9.028223 7.372824 8.335995 27 C 6.079492 9.153561 10.067861 8.703479 9.673113 28 C 6.767466 9.479622 9.956487 9.170767 10.148323 29 C 6.299385 8.779714 8.771153 8.418769 9.386801 30 C 4.984024 7.641964 7.562214 7.035094 8.002600 31 C 8.196991 10.736102 11.210948 10.596832 11.574253 32 H 7.352591 6.859486 5.487620 4.584222 3.633385 33 H 7.406395 7.252377 2.738022 4.923512 4.573564 34 H 3.017607 2.587213 4.482714 2.439740 2.839414 35 H 6.320932 2.660751 4.490154 6.026352 6.368005 36 H 3.733769 5.619685 3.027363 3.327139 4.060393 37 H 2.444654 6.690344 8.095193 5.282464 6.154373 38 H 4.431441 8.050266 9.367161 7.234409 8.165440 39 H 6.775356 9.894445 11.080560 9.497885 10.455001 40 H 7.123134 9.273633 8.911488 9.030931 9.981059 41 H 4.918591 7.251522 6.640966 6.581437 7.521560 42 H 5.267246 6.497880 2.223772 3.351856 3.512671 43 H 4.666107 6.966666 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630580 6.149550 0.000000 10 N 15.698474 14.237283 13.665086 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602469 13 C 3.608941 2.433207 1.453658 4.892449 12.324085 14 C 4.483130 2.890242 2.442484 3.774873 11.368314 15 C 4.964115 3.795435 3.314840 3.603995 10.971377 16 C 5.586568 4.289013 4.231397 4.024125 11.127880 17 C 6.166735 5.234498 5.155161 4.838910 11.390974 18 C 6.429926 5.897546 5.521064 5.127281 11.275277 19 C 5.686898 5.398750 4.754086 5.073508 11.463705 20 C 4.801852 4.315372 3.553543 4.521875 11.462456 21 C 5.792668 4.353045 3.768611 2.409316 9.945623 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247505 7.169138 2.303219 7.766135 24 C 9.309885 7.570370 7.251773 1.377656 6.860268 25 C 10.640891 8.983584 8.579214 2.458635 5.385824 26 C 11.817111 10.045028 9.752163 3.743095 4.826384 27 C 13.052003 11.345062 10.983967 4.878479 3.505833 28 C 13.232555 11.694447 11.182892 5.072188 2.591202 29 C 12.202178 10.805749 10.184554 4.219985 3.506254 30 C 10.875088 9.433777 8.845828 2.835835 4.827424 31 C 14.591539 13.099015 12.550808 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195923 33 H 2.149227 3.226973 2.128933 7.345489 14.520645 34 H 5.902483 4.280708 4.497702 4.100772 11.202009 35 H 7.461624 6.978961 6.604418 5.587472 11.057104 36 H 6.046036 4.896157 4.044031 2.566956 9.704892 37 H 10.040501 8.017501 8.055493 3.346295 7.734353 38 H 11.857100 9.960840 9.809835 4.102908 5.626899 39 H 13.959925 12.182704 11.890829 5.843226 3.488354 40 H 12.521303 11.278892 10.552400 4.848579 3.489118 41 H 10.100295 8.806516 8.111287 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954365 12.123694 43 H 4.151341 2.778083 2.083249 5.079785 12.381181 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143921 2.696115 1.568245 0.000000 16 C 5.115314 5.056897 3.898078 2.589621 1.478262 17 C 5.832449 5.738394 4.983890 3.819809 2.449376 18 C 6.394707 5.870140 5.300775 4.368356 2.816526 19 C 5.872707 4.960475 4.503156 3.885030 2.437971 20 C 4.941528 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617058 2.687350 23 C 8.502968 8.397656 6.064551 4.789327 4.902379 24 C 8.808652 8.382626 6.024776 4.833239 4.740571 25 C 10.211015 9.655025 7.301649 6.185092 5.972359 26 C 11.292110 10.882314 8.499741 7.339220 7.180905 27 C 12.584743 12.072598 9.697706 8.585133 8.354448 28 C 12.902696 12.175448 9.859653 8.844162 8.507160 29 C 11.977337 11.100022 8.855446 7.920873 7.522342 30 C 10.613429 9.796972 7.528732 6.552882 6.197270 31 C 14.299127 13.510745 11.216132 10.236594 9.862511 32 H 1.080591 3.137240 4.464567 4.891986 5.499662 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195342 5.483968 4.174864 2.766702 2.218418 35 H 7.450245 6.917076 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268309 9.315184 7.001917 5.728461 5.882160 38 H 11.217547 11.003631 8.618976 7.404103 7.349506 39 H 13.432455 13.013859 10.621764 9.482101 9.286598 40 H 12.407602 11.373418 9.224061 8.393339 7.924015 41 H 9.942220 8.981091 6.797763 5.919254 5.502489 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743270 4.084230 3.662961 2.647668 22 C 3.118381 4.179784 4.712360 4.634718 3.879838 23 C 4.785096 5.671176 6.420940 6.698374 6.157608 24 C 4.861567 5.630334 6.081353 6.237299 5.774001 25 C 6.106609 6.701578 6.967131 7.141674 6.827690 26 C 7.154013 7.720908 8.096407 8.395820 8.117434 27 C 8.358954 8.824572 9.067575 9.361503 9.173711 28 C 8.657232 9.038052 9.059203 9.245322 9.129754 29 C 7.821960 8.191544 8.071305 8.128456 8.010791 30 C 6.520681 6.991364 6.967618 7.001238 6.781889 31 C 10.016644 10.325749 10.263579 10.451497 10.405269 32 H 5.662568 6.310543 6.998008 6.627916 5.797522 33 H 5.513413 6.102365 5.985133 4.898267 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477774 4.397463 4.404466 3.726551 2.718499 37 H 5.621057 6.457005 7.293886 7.672464 7.171126 38 H 7.188952 7.816339 8.373300 8.753847 8.425418 39 H 9.205884 9.663618 9.977320 10.338657 10.160357 40 H 8.326173 8.617728 8.320876 8.282844 8.231554 41 H 5.995476 6.455664 6.289051 6.172977 5.937010 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050969 9.478684 10.911476 33 H 5.010434 6.458293 8.786860 8.609058 9.785825 34 H 2.952027 3.072502 4.321420 4.695994 6.030515 35 H 4.931571 5.375937 6.850079 6.427609 7.134269 36 H 1.084756 2.125642 4.475359 3.908027 4.940017 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673956 2.143562 42 H 2.759911 4.148451 6.475074 6.207045 7.351555 43 H 3.058295 4.074051 6.035943 6.088341 7.362411 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643402 12.776013 11.401628 33 H 11.073976 12.194320 12.174836 11.023081 9.775331 34 H 6.935561 8.212503 8.681273 7.985689 6.665665 35 H 8.198832 9.057259 8.981875 8.026232 7.048524 36 H 6.270954 7.330046 7.305108 6.205909 4.916720 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632114 9.740520 9.747853 8.640999 7.374906 43 H 8.488650 9.694628 9.918419 8.981465 7.667450 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461617 4.166459 0.000000 34 H 10.071508 5.609843 6.085945 0.000000 35 H 10.100587 8.019542 6.977650 4.187812 0.000000 36 H 8.619185 6.900443 4.881781 3.961068 5.186522 37 H 6.628317 9.737200 9.759497 5.031802 7.667880 38 H 4.579089 11.772755 11.295626 6.810886 8.526301 39 H 2.673641 14.052286 13.176609 8.979831 9.941875 40 H 2.673776 13.254813 11.196060 8.609124 8.220387 41 H 4.593491 10.782654 8.885054 6.287083 6.419900 42 H 11.050420 5.198708 2.576512 4.789809 6.249700 43 H 11.273932 4.796801 3.545864 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634304 2.242992 0.000000 39 H 8.333619 4.693494 2.450772 0.000000 40 H 6.514496 6.336643 4.950947 4.298020 0.000000 41 H 4.097995 4.790010 4.289971 4.949520 2.475315 42 H 2.495097 7.476496 8.882473 10.717466 8.887487 43 H 3.194805 6.906400 8.552406 10.579242 9.395639 41 42 43 41 H 0.000000 42 H 6.536375 0.000000 43 H 7.010996 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202515 0.0637672 0.0616415 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4397997383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-101659.chk" B after Tr= -0.000011 -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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3047 3004. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1183 236. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001002 0.000000063 -0.000000482 2 9 0.000000608 0.000001901 -0.000000471 3 9 0.000001157 -0.000000148 0.000000746 4 8 -0.000000436 0.000000014 -0.000000243 5 1 -0.000000378 0.000000068 -0.000000196 6 7 0.000000876 -0.000000045 0.000000392 7 7 0.000000143 -0.000000041 0.000000053 8 7 0.000000360 -0.000000372 0.000000275 9 7 -0.000000301 -0.000000253 -0.000000114 10 7 -0.000000668 -0.000000651 -0.000000200 11 6 0.000000322 0.000000012 0.000000262 12 6 0.000000942 -0.000000495 0.000000686 13 6 0.000000263 -0.000000657 0.000000390 14 6 -0.000000063 -0.000000318 0.000000085 15 6 0.000000665 0.000000581 0.000000045 16 6 0.000000333 0.000000926 -0.000000171 17 6 0.000000687 0.000001299 -0.000000178 18 6 0.000001375 0.000001268 0.000000102 19 6 0.000001714 0.000000668 0.000000427 20 6 0.000001069 0.000000370 0.000000316 21 6 0.000000130 -0.000000234 0.000000178 22 6 -0.000000276 -0.000000087 -0.000000044 23 6 -0.000001095 0.000000034 -0.000000581 24 6 -0.000000754 -0.000000150 -0.000000297 25 6 -0.000000704 -0.000000221 -0.000000253 26 6 -0.000001163 -0.000000152 -0.000000513 27 6 -0.000001141 -0.000000126 -0.000000412 28 6 -0.000000723 -0.000000468 -0.000000171 29 6 -0.000000271 -0.000000531 0.000000157 30 6 -0.000000260 -0.000000442 0.000000056 31 6 -0.000000629 -0.000000474 -0.000000055 32 1 0.000000205 0.000000360 -0.000000056 33 1 0.000001232 -0.000000624 0.000000855 34 1 -0.000000104 0.000000896 -0.000000423 35 1 0.000001463 0.000001617 0.000000132 36 1 0.000000360 -0.000000562 0.000000408 37 1 -0.000001584 0.000000147 -0.000000819 38 1 -0.000001549 -0.000000016 -0.000000749 39 1 -0.000001509 -0.000000164 -0.000000682 40 1 0.000000118 -0.000000668 0.000000317 41 1 0.000000096 -0.000000488 0.000000243 42 1 0.000000596 -0.000000834 0.000000625 43 1 -0.000000104 -0.000000999 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000044 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.82D-11 DEPred=-4.34D-11 R= 6.50D-01 Trust test= 6.50D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00070 0.00224 0.00298 0.00352 0.00965 Eigenvalues --- 0.01195 0.01524 0.01553 0.01603 0.01826 Eigenvalues --- 0.01852 0.01939 0.02001 0.02049 0.02117 Eigenvalues --- 0.02136 0.02163 0.02173 0.02187 0.02219 Eigenvalues --- 0.02233 0.02236 0.02250 0.02267 0.02415 Eigenvalues --- 0.02466 0.02534 0.02585 0.02614 0.02717 Eigenvalues --- 0.02888 0.03717 0.04365 0.05320 0.05587 Eigenvalues --- 0.05724 0.05812 0.06440 0.06565 0.07252 Eigenvalues --- 0.07404 0.08045 0.09166 0.10195 0.12494 Eigenvalues --- 0.13067 0.14444 0.15829 0.15898 0.15929 Eigenvalues --- 0.15998 0.16003 0.16015 0.16027 0.16097 Eigenvalues --- 0.16867 0.17719 0.19756 0.20573 0.21306 Eigenvalues --- 0.22012 0.22489 0.22869 0.22892 0.23957 Eigenvalues --- 0.24185 0.24300 0.24458 0.24563 0.24995 Eigenvalues --- 0.25155 0.25635 0.26021 0.27354 0.28539 Eigenvalues --- 0.29473 0.29853 0.30888 0.32042 0.32420 Eigenvalues --- 0.33206 0.33808 0.34465 0.35023 0.35083 Eigenvalues --- 0.35266 0.35354 0.35397 0.35475 0.35492 Eigenvalues --- 0.35559 0.35620 0.35683 0.35810 0.35949 Eigenvalues --- 0.36003 0.36236 0.36683 0.40710 0.42269 Eigenvalues --- 0.42759 0.43335 0.44063 0.46047 0.46543 Eigenvalues --- 0.46883 0.47733 0.48302 0.49507 0.50260 Eigenvalues --- 0.51059 0.51723 0.51969 0.52672 0.53403 Eigenvalues --- 0.54446 0.56368 0.56774 0.59202 0.60788 Eigenvalues --- 0.65047 0.66947 1.35107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.50188088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71405 0.28595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29528 0.00000 0.00000 0.00000 0.00000 3.29528 R2 3.24079 -0.00000 -0.00000 -0.00000 -0.00000 3.24079 R3 2.54108 0.00000 0.00000 -0.00000 -0.00000 2.54108 R4 2.55791 -0.00000 0.00000 -0.00000 -0.00000 2.55791 R5 1.85484 -0.00000 -0.00000 -0.00000 -0.00000 1.85484 R6 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R7 2.55827 0.00000 0.00000 0.00000 0.00000 2.55827 R8 2.49696 0.00000 0.00000 0.00000 0.00000 2.49696 R9 2.56052 -0.00000 -0.00000 -0.00000 -0.00000 2.56052 R10 2.49262 -0.00000 -0.00000 -0.00000 -0.00000 2.49262 R11 2.53139 -0.00000 -0.00000 -0.00000 -0.00000 2.53139 R12 2.74702 0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45497 -0.00000 -0.00000 -0.00000 -0.00000 2.45497 R14 2.60339 0.00000 0.00000 0.00000 0.00000 2.60339 R15 2.18742 -0.00000 -0.00000 -0.00000 -0.00000 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04070 0.00000 -0.00000 0.00000 -0.00000 2.04070 R18 2.86524 0.00000 0.00000 0.00000 0.00000 2.86524 R19 2.05058 -0.00000 0.00000 0.00000 0.00000 2.05058 R20 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R21 2.96355 0.00000 0.00000 0.00000 0.00000 2.96355 R22 2.77275 0.00000 -0.00000 -0.00000 -0.00000 2.77275 R23 2.79351 0.00000 -0.00000 0.00000 0.00000 2.79351 R24 2.77533 -0.00000 -0.00000 -0.00000 -0.00000 2.77533 R25 2.98667 0.00000 0.00000 -0.00000 0.00000 2.98667 R26 2.54029 0.00000 0.00000 -0.00000 0.00000 2.54029 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73257 0.00000 -0.00000 0.00000 0.00000 2.73257 R29 2.54953 0.00000 0.00000 -0.00000 0.00000 2.54953 R30 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R31 2.52010 -0.00000 0.00000 -0.00000 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2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A60 2.07435 -0.00000 -0.00000 -0.00000 -0.00000 2.07435 A61 2.10873 -0.00000 -0.00000 0.00000 -0.00000 2.10873 A62 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A63 2.07287 0.00000 -0.00000 -0.00000 -0.00000 2.07287 A64 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A65 2.09874 -0.00000 -0.00000 -0.00000 -0.00000 2.09874 A66 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A67 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A68 2.09390 -0.00000 0.00000 0.00000 0.00000 2.09390 A69 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A70 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A71 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A72 2.09931 -0.00000 -0.00000 0.00000 -0.00000 2.09931 A73 2.10884 -0.00000 0.00000 0.00000 0.00000 2.10884 A74 2.07648 0.00000 0.00000 0.00000 0.00000 2.07648 A75 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09786 A76 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 A77 3.14183 -0.00000 -0.00000 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D55 -2.52227 -0.00000 -0.00000 0.00000 -0.00000 -2.52227 D56 0.48998 0.00000 -0.00000 -0.00000 -0.00000 0.48998 D57 1.18966 0.00000 0.00000 0.00000 0.00000 1.18967 D58 -2.08127 0.00000 0.00000 0.00000 0.00000 -2.08127 D59 -0.21534 0.00000 0.00000 0.00000 0.00000 -0.21534 D60 -2.56699 0.00000 0.00000 0.00000 0.00000 -2.56699 D61 2.31324 0.00000 -0.00000 0.00000 -0.00000 2.31324 D62 -0.03842 0.00000 0.00000 0.00000 0.00000 -0.03842 D63 3.13303 0.00000 0.00000 0.00000 0.00000 3.13303 D64 -0.20410 0.00000 0.00000 0.00000 0.00000 -0.20410 D65 -0.02315 0.00000 -0.00000 -0.00000 -0.00000 -0.02315 D66 2.92290 0.00000 -0.00000 0.00000 -0.00000 2.92290 D67 -2.84948 -0.00000 -0.00000 -0.00000 -0.00000 -2.84948 D68 0.46768 0.00000 -0.00000 0.00000 0.00000 0.46768 D69 0.48373 -0.00000 0.00000 -0.00000 -0.00000 0.48373 D70 -2.48230 -0.00000 -0.00000 0.00000 0.00000 -2.48230 D71 -0.25661 -0.00000 -0.00000 -0.00000 -0.00000 -0.25661 D72 2.69707 -0.00000 -0.00000 -0.00000 -0.00000 2.69707 D73 2.76796 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0.00000 0.00006 D92 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D93 -3.14140 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D94 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D95 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D96 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D97 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D98 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D99 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D100 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D101 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D102 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D103 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D104 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D105 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D110 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D111 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.201980D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7438 -DE/DX = 0.0 ! ! R2 R(1,23) 1.715 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3447 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3536 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9815 -DE/DX = 0.0 ! ! R6 R(4,14) 1.379 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3538 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3213 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.319 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3396 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4537 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2991 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3777 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1575 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0851 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5682 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4673 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4783 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4686 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5805 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3443 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.446 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3492 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3336 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4773 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3652 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3994 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3986 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3833 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0836 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3985 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3975 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4337 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0838 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0825 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0183 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1315 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.9486 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.9136 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.314 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0297 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6494 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.004 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.4689 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7263 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8048 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3527 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7401 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.907 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6378 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2724 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9721 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.391 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3627 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1488 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.9396 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8716 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9715 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.8669 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.8 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.3988 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2604 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5613 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2176 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.488 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3331 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3463 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3154 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7468 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7388 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.5794 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.6063 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.1089 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.4383 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.8957 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.6469 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.0824 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.8447 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.4388 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.0941 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.9741 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.5642 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.2047 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9591 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7566 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2681 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7988 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3316 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8684 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.2167 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0454 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7379 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4763 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6722 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8515 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8211 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4121 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7669 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7644 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2487 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9869 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.9791 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9717 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0492 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7564 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9618 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2818 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.8275 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9738 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.1987 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9988 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0138 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5249 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.0542 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4459 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.9169 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5967 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.3067 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.2631 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4692 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5649 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4396 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4485 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0062 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1331 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3007 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7327 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2886 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.6046 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3064 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.5868 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.899 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.4733 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.9199 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 129.0304 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.456 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.1508 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.4494 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.0675 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.0939 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9447 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.9026 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.3092 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.2851 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.9313 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.8569 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.1189 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.8968 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.8914 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.9156 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1778 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8864 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.386 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.3225 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.765 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.212 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.328 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.119 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -163.4086 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 17.4193 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.7035 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.1244 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 133.0817 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.0904 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.6754 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 174.2645 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -144.5156 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.0735 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 68.1628 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -119.2481 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.3379 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.0777 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.5386 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2012 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5095 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.694 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3265 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.47 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.263 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.7962 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.7155 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.2253 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.7029 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 154.5307 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.5926 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.7406 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.1783 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 173.2654 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 71.5497 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.0066 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.9582 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.4856 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3028 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6551 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9006 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0573 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) 179.921 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) -0.0797 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) -0.1229 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) 179.8763 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.9974 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0083 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0033 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.991 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) -179.9891 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) 0.0063 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) 0.0102 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) -179.9944 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0116 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) 179.9938 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9827 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.0118 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0068 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9824 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) -179.9986 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0122 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0064 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9988 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9956 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.012 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.015 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9897 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) 179.9926 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734419 5.275634 7.319850 2 9 0 -1.123718 7.877705 3.771903 3 9 0 3.834724 9.718654 3.963104 4 8 0 3.139297 5.677178 4.877670 5 1 0 3.376076 5.429668 3.957836 6 7 0 5.317196 7.407699 0.969233 7 7 0 4.494032 6.002650 2.518446 8 7 0 4.996597 7.113348 3.109819 9 7 0 2.017291 7.547426 8.471933 10 7 0 -0.449304 9.374753 15.437137 11 6 0 4.706626 6.229371 1.236549 12 6 0 5.477593 7.936990 2.169250 13 6 0 4.934300 7.259679 4.554751 14 6 0 3.530820 6.986918 5.059496 15 6 0 2.381021 8.044349 4.920940 16 6 0 1.044942 7.519964 4.567146 17 6 0 0.091333 8.347332 4.105482 18 6 0 0.283882 9.777799 4.192944 19 6 0 1.559305 10.217566 4.182285 20 6 0 2.589759 9.395653 4.384918 21 6 0 3.040263 7.614724 6.291612 22 6 0 2.291226 6.927556 7.363595 23 6 0 1.091176 5.481721 8.896183 24 6 0 1.333741 6.743518 9.357612 25 6 0 0.942742 7.293569 10.668701 26 6 0 0.245927 6.522756 11.606112 27 6 0 -0.114222 7.052571 12.832131 28 6 0 0.220557 8.374465 13.142570 29 6 0 0.916359 9.154788 12.215275 30 6 0 1.271377 8.614200 10.991370 31 6 0 -0.150169 8.927958 14.412065 32 1 0 4.411195 5.520654 0.476208 33 1 0 5.924885 8.892599 2.399255 34 1 0 0.837916 6.466487 4.696092 35 1 0 -0.579285 10.398099 4.428258 36 1 0 3.647452 8.419876 6.691296 37 1 0 0.581970 4.666755 9.388051 38 1 0 -0.021432 5.496673 11.382582 39 1 0 -0.653823 6.447337 13.551130 40 1 0 1.175653 10.179228 12.456150 41 1 0 1.810291 9.212267 10.267680 42 1 0 5.279373 8.256048 4.811003 43 1 0 5.595638 6.521811 5.015380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246680 0.000000 3 F 5.951424 5.292617 0.000000 4 O 2.845903 4.923245 4.201616 0.000000 5 H 3.744583 5.125973 4.313443 0.981540 0.000000 6 N 7.596863 7.039974 4.062204 4.797273 4.075819 7 N 5.585471 6.053602 4.041090 2.739922 1.910491 8 N 5.634125 6.203294 2.977527 2.938953 2.485961 9 N 2.562880 5.662623 5.324174 4.204218 5.168005 10 N 9.352100 11.780224 12.252534 11.749573 12.726806 11 C 6.837410 6.567947 4.513249 4.002399 3.132936 12 C 6.900930 6.793328 3.015171 4.232010 3.728548 13 C 4.671343 6.139575 2.757838 2.414668 2.476552 14 C 3.356300 4.910816 2.959191 1.379047 1.913800 15 C 3.720032 3.692052 2.415368 2.486031 2.958760 16 C 3.617980 2.337407 3.603053 2.806886 3.189794 17 C 4.739960 1.344683 3.989207 4.125055 4.395919 18 C 5.670193 2.401868 3.558765 5.043544 5.340710 19 C 5.856422 3.583570 2.339762 4.857474 5.125915 20 C 5.130301 4.058307 1.353586 3.791022 4.065677 21 C 2.869468 4.874098 3.237227 2.400650 3.214615 22 C 1.743788 5.046273 4.662183 2.909037 3.875535 23 C 1.714952 6.074928 7.057899 4.514583 5.441577 24 C 2.543167 6.206902 6.648839 4.946412 5.920719 25 C 3.989188 7.223385 7.694779 6.401063 7.377734 26 C 4.705632 8.067630 9.028223 7.372824 8.335995 27 C 6.079492 9.153561 10.067861 8.703479 9.673113 28 C 6.767466 9.479622 9.956487 9.170767 10.148323 29 C 6.299385 8.779714 8.771153 8.418769 9.386801 30 C 4.984024 7.641964 7.562214 7.035094 8.002600 31 C 8.196991 10.736102 11.210948 10.596832 11.574253 32 H 7.352591 6.859486 5.487620 4.584222 3.633385 33 H 7.406395 7.252377 2.738022 4.923512 4.573564 34 H 3.017607 2.587213 4.482714 2.439740 2.839414 35 H 6.320932 2.660751 4.490154 6.026352 6.368005 36 H 3.733769 5.619685 3.027363 3.327139 4.060393 37 H 2.444654 6.690344 8.095193 5.282464 6.154373 38 H 4.431441 8.050266 9.367161 7.234409 8.165440 39 H 6.775356 9.894445 11.080560 9.497885 10.455001 40 H 7.123134 9.273633 8.911488 9.030931 9.981059 41 H 4.918591 7.251522 6.640966 6.581437 7.521560 42 H 5.267246 6.497880 2.223772 3.351856 3.512671 43 H 4.666107 6.966666 3.798409 2.601149 2.690284 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197525 6.630580 6.149550 0.000000 10 N 15.698474 14.237283 13.665086 7.611654 0.000000 11 C 1.353777 1.319037 2.091564 7.830746 15.431583 12 C 1.321332 2.197953 1.339556 7.200643 14.602469 13 C 3.608941 2.433207 1.453658 4.892449 12.324085 14 C 4.483130 2.890242 2.442484 3.774873 11.368314 15 C 4.964115 3.795435 3.314840 3.603995 10.971377 16 C 5.586568 4.289013 4.231397 4.024125 11.127880 17 C 6.166735 5.234498 5.155161 4.838910 11.390974 18 C 6.429926 5.897546 5.521064 5.127281 11.275277 19 C 5.686898 5.398750 4.754086 5.073508 11.463705 20 C 4.801852 4.315372 3.553543 4.521875 11.462456 21 C 5.792668 4.353045 3.768611 2.409316 9.945623 22 C 7.090480 5.402155 5.044618 1.299112 8.870251 23 C 9.187230 7.247505 7.169138 2.303219 7.766135 24 C 9.309885 7.570370 7.251773 1.377656 6.860268 25 C 10.640891 8.983584 8.579214 2.458635 5.385824 26 C 11.817111 10.045028 9.752163 3.743095 4.826384 27 C 13.052003 11.345062 10.983967 4.878479 3.505833 28 C 13.232555 11.694447 11.182892 5.072188 2.591202 29 C 12.202178 10.805749 10.184554 4.219985 3.506254 30 C 10.875088 9.433777 8.845828 2.835835 4.827424 31 C 14.591539 13.099015 12.550808 6.472165 1.157532 32 H 2.150546 2.099981 3.132934 8.588958 16.195923 33 H 2.149227 3.226973 2.128933 7.345489 14.520645 34 H 5.902483 4.280708 4.497702 4.100772 11.202009 35 H 7.461624 6.978961 6.604418 5.587472 11.057104 36 H 6.046036 4.896157 4.044031 2.566956 9.704892 37 H 10.040501 8.017501 8.055493 3.346295 7.734353 38 H 11.857100 9.960840 9.809835 4.102908 5.626899 39 H 13.959925 12.182704 11.890829 5.843226 3.488354 40 H 12.521303 11.278892 10.552400 4.848579 3.489118 41 H 10.100295 8.806516 8.111287 2.457488 5.644064 42 H 3.934504 3.309136 2.068756 4.954365 12.123694 43 H 4.151341 2.778083 2.083249 5.079785 12.381181 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538607 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143921 2.696115 1.568245 0.000000 16 C 5.115314 5.056897 3.898078 2.589621 1.478262 17 C 5.832449 5.738394 4.983890 3.819809 2.449376 18 C 6.394707 5.870140 5.300775 4.368356 2.816526 19 C 5.872707 4.960475 4.503156 3.885030 2.437971 20 C 4.941528 3.921284 3.176177 2.672575 1.468644 21 C 5.499966 4.799822 2.594247 1.467274 1.580480 22 C 6.622863 6.176820 3.871144 2.617058 2.687350 23 C 8.502968 8.397656 6.064551 4.789327 4.902379 24 C 8.808652 8.382626 6.024776 4.833239 4.740571 25 C 10.211015 9.655025 7.301649 6.185092 5.972359 26 C 11.292110 10.882314 8.499741 7.339220 7.180905 27 C 12.584743 12.072598 9.697706 8.585133 8.354448 28 C 12.902696 12.175448 9.859653 8.844162 8.507160 29 C 11.977337 11.100022 8.855446 7.920873 7.522342 30 C 10.613429 9.796972 7.528732 6.552882 6.197270 31 C 14.299127 13.510745 11.216132 10.236594 9.862511 32 H 1.080591 3.137240 4.464567 4.891986 5.499662 33 H 3.151004 1.079890 2.879904 4.054633 4.431410 34 H 5.195342 5.483968 4.174864 2.766702 2.218418 35 H 7.450245 6.917076 6.345494 5.378436 3.813960 36 H 5.972807 4.902192 2.750793 2.174797 2.208852 37 H 9.268309 9.315184 7.001917 5.728461 5.882160 38 H 11.217547 11.003631 8.618976 7.404103 7.349506 39 H 13.432455 13.013859 10.621764 9.482101 9.286598 40 H 12.407602 11.373418 9.224061 8.393339 7.924015 41 H 9.942220 8.981091 6.797763 5.919254 5.502489 42 H 4.148757 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180742 1.092702 2.117014 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411857 1.446015 0.000000 19 C 2.773039 2.378785 1.349153 0.000000 20 C 2.436775 2.723819 2.345198 1.333580 0.000000 21 C 2.638953 3.743270 4.084230 3.662961 2.647668 22 C 3.118381 4.179784 4.712360 4.634718 3.879838 23 C 4.785096 5.671176 6.420940 6.698374 6.157608 24 C 4.861567 5.630334 6.081353 6.237299 5.774001 25 C 6.106609 6.701578 6.967131 7.141674 6.827690 26 C 7.154013 7.720908 8.096407 8.395820 8.117434 27 C 8.358954 8.824572 9.067575 9.361503 9.173711 28 C 8.657232 9.038052 9.059203 9.245322 9.129754 29 C 7.821960 8.191544 8.071305 8.128456 8.010791 30 C 6.520681 6.991364 6.967618 7.001238 6.781889 31 C 10.016644 10.325749 10.263579 10.451497 10.405269 32 H 5.662568 6.310543 6.998008 6.627916 5.797522 33 H 5.513413 6.102365 5.985133 4.898267 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477774 4.397463 4.404466 3.726551 2.718499 37 H 5.621057 6.457005 7.293886 7.672464 7.171126 38 H 7.188952 7.816339 8.373300 8.753847 8.425418 39 H 9.205884 9.663618 9.977320 10.338657 10.160357 40 H 8.326173 8.617728 8.320876 8.282844 8.231554 41 H 5.995476 6.455664 6.289051 6.172977 5.937010 42 H 4.304846 5.236588 5.258579 4.252264 2.951995 43 H 4.680391 5.870078 6.284315 5.535760 4.206158 21 22 23 24 25 21 C 0.000000 22 C 1.477297 0.000000 23 C 3.890044 2.424745 0.000000 24 C 3.615463 2.219628 1.365242 0.000000 25 C 4.864324 3.588328 2.539025 1.474582 0.000000 26 C 6.102838 4.727162 3.023560 2.507555 1.399445 27 C 7.283213 5.975508 4.405933 3.776824 2.419853 28 C 7.447387 6.306961 5.211309 4.269083 2.794622 29 C 6.478623 5.512677 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722884 6.621362 5.702742 4.228292 32 H 6.331154 7.342326 9.050969 9.478684 10.911476 33 H 5.010434 6.458293 8.786860 8.609058 9.785825 34 H 2.952027 3.072502 4.321420 4.695994 6.030515 35 H 4.931571 5.375937 6.850079 6.427609 7.134269 36 H 1.084756 2.125642 4.475359 3.908027 4.940017 37 H 4.931701 3.482988 1.079535 2.208853 2.944550 38 H 6.306988 4.852635 2.724022 2.737082 2.160577 39 H 8.228589 6.869462 5.064185 4.650133 3.401989 40 H 6.932170 6.144264 5.894665 4.629258 3.402388 41 H 4.458037 3.726245 4.039196 2.673956 2.143562 42 H 2.759911 4.148451 6.475074 6.207045 7.351555 43 H 3.058295 4.074051 6.035943 6.088341 7.362411 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406277 1.398518 0.000000 29 C 2.783550 2.421142 1.397469 0.000000 30 C 2.409065 2.783339 2.406108 1.384274 0.000000 31 C 3.716888 2.452460 1.433670 2.452513 3.717578 32 H 11.925957 13.247453 13.643402 12.776013 11.401628 33 H 11.073976 12.194320 12.174836 11.023081 9.775331 34 H 6.935561 8.212503 8.681273 7.985689 6.665665 35 H 8.198832 9.057259 8.981875 8.026232 7.048524 36 H 6.270954 7.330046 7.305108 6.205909 4.916720 37 H 2.911608 4.247174 5.289059 5.314833 4.316045 38 H 1.083648 2.128525 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867049 40 H 3.867394 3.403105 2.154193 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632114 9.740520 9.747853 8.640999 7.374906 43 H 8.488650 9.694628 9.918419 8.981465 7.667450 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461617 4.166459 0.000000 34 H 10.071508 5.609843 6.085945 0.000000 35 H 10.100587 8.019542 6.977650 4.187812 0.000000 36 H 8.619185 6.900443 4.881781 3.961068 5.186522 37 H 6.628317 9.737200 9.759497 5.031802 7.667880 38 H 4.579089 11.772755 11.295626 6.810886 8.526301 39 H 2.673641 14.052286 13.176609 8.979831 9.941875 40 H 2.673776 13.254813 11.196060 8.609124 8.220387 41 H 4.593491 10.782654 8.885054 6.287083 6.419900 42 H 11.050420 5.198708 2.576512 4.789809 6.249700 43 H 11.273932 4.796801 3.545864 4.768744 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545773 0.000000 38 H 6.634304 2.242992 0.000000 39 H 8.333619 4.693494 2.450772 0.000000 40 H 6.514496 6.336643 4.950947 4.298020 0.000000 41 H 4.097995 4.790010 4.289971 4.949520 2.475315 42 H 2.495097 7.476496 8.882473 10.717466 8.887487 43 H 3.194805 6.906400 8.552406 10.579242 9.395639 41 42 43 41 H 0.000000 42 H 6.536375 0.000000 43 H 7.010996 1.774647 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202515 0.0637672 0.0616415 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00029 -24.79832 -24.78688 -19.25073 -14.51384 Alpha occ. eigenvalues -- -14.45251 -14.42077 -14.41752 -14.41143 -10.37302 Alpha occ. eigenvalues -- -10.36925 -10.35706 -10.34856 -10.34191 -10.32995 Alpha occ. eigenvalues -- -10.32390 -10.32119 -10.31800 -10.31506 -10.31120 Alpha occ. eigenvalues -- -10.31063 -10.30098 -10.30006 -10.29601 -10.28901 Alpha occ. eigenvalues -- -10.28823 -10.28735 -10.28071 -10.27655 -10.24885 Alpha occ. eigenvalues -- -8.06183 -6.02680 -6.02277 -6.01991 -1.31463 Alpha occ. eigenvalues -- -1.30629 -1.18601 -1.15006 -1.06748 -1.00445 Alpha occ. eigenvalues -- -0.99916 -0.99113 -0.96465 -0.94365 -0.93132 Alpha occ. eigenvalues -- -0.89458 -0.88897 -0.84837 -0.84458 -0.83797 Alpha occ. eigenvalues -- -0.83113 -0.79988 -0.74041 -0.72544 -0.71948 Alpha occ. eigenvalues -- -0.70253 -0.69970 -0.69617 -0.68478 -0.65625 Alpha occ. eigenvalues -- -0.64269 -0.63533 -0.63228 -0.62215 -0.60982 Alpha occ. eigenvalues -- -0.60679 -0.59065 -0.58341 -0.56586 -0.56220 Alpha occ. eigenvalues -- -0.55434 -0.54526 -0.53986 -0.53585 -0.53211 Alpha occ. eigenvalues -- -0.52205 -0.51516 -0.51010 -0.50601 -0.50500 Alpha occ. eigenvalues -- -0.50315 -0.49105 -0.48353 -0.47767 -0.47400 Alpha occ. eigenvalues -- -0.46924 -0.45639 -0.44832 -0.44563 -0.44239 Alpha occ. eigenvalues -- -0.43574 -0.43245 -0.42368 -0.42072 -0.40277 Alpha occ. eigenvalues -- -0.39552 -0.38903 -0.36555 -0.36096 -0.35744 Alpha occ. eigenvalues -- -0.35307 -0.34576 -0.34137 -0.33286 -0.32665 Alpha occ. eigenvalues -- -0.30727 -0.28597 -0.26944 Alpha virt. eigenvalues -- -0.05607 -0.02092 0.01450 0.03407 0.04445 Alpha virt. eigenvalues -- 0.06155 0.07708 0.08640 0.08931 0.09533 Alpha virt. eigenvalues -- 0.11280 0.12798 0.13810 0.15358 0.15954 Alpha virt. eigenvalues -- 0.16377 0.16923 0.17714 0.18312 0.18720 Alpha virt. eigenvalues -- 0.19043 0.19941 0.20239 0.21023 0.21372 Alpha virt. eigenvalues -- 0.21977 0.22796 0.23507 0.24318 0.24851 Alpha virt. eigenvalues -- 0.25050 0.25584 0.26063 0.26755 0.28742 Alpha virt. eigenvalues -- 0.29067 0.29864 0.30298 0.30721 0.31263 Alpha virt. eigenvalues -- 0.32782 0.33478 0.34969 0.35634 0.36007 Alpha virt. eigenvalues -- 0.37678 0.38201 0.38591 0.40194 0.40887 Alpha virt. eigenvalues -- 0.41497 0.42437 0.43506 0.44985 0.45736 Alpha virt. eigenvalues -- 0.46227 0.47961 0.48933 0.50780 0.52022 Alpha virt. eigenvalues -- 0.52660 0.53897 0.54968 0.55169 0.55311 Alpha virt. eigenvalues -- 0.56401 0.56848 0.57551 0.57623 0.58327 Alpha virt. eigenvalues -- 0.59157 0.59582 0.59815 0.60448 0.60599 Alpha virt. eigenvalues -- 0.60878 0.61408 0.61596 0.62297 0.62975 Alpha virt. eigenvalues -- 0.63741 0.63869 0.64117 0.64874 0.65154 Alpha virt. eigenvalues -- 0.65613 0.65789 0.66214 0.67438 0.67855 Alpha virt. eigenvalues -- 0.68333 0.68990 0.70245 0.70678 0.70880 Alpha virt. eigenvalues -- 0.70933 0.71356 0.72228 0.72523 0.73445 Alpha virt. eigenvalues -- 0.73606 0.74643 0.75248 0.76055 0.76768 Alpha virt. eigenvalues -- 0.77613 0.78099 0.79510 0.79970 0.81364 Alpha virt. eigenvalues -- 0.81906 0.82479 0.83141 0.83623 0.84129 Alpha virt. eigenvalues -- 0.84226 0.84904 0.85250 0.85623 0.87083 Alpha virt. eigenvalues -- 0.87405 0.88165 0.88323 0.88669 0.89163 Alpha virt. eigenvalues -- 0.89783 0.90086 0.90454 0.91445 0.91731 Alpha virt. eigenvalues -- 0.92150 0.92445 0.93357 0.94086 0.94822 Alpha virt. eigenvalues -- 0.95235 0.96913 0.97112 0.97493 0.98654 Alpha virt. eigenvalues -- 0.99154 0.99785 1.00797 1.02240 1.02723 Alpha virt. eigenvalues -- 1.04190 1.04714 1.05281 1.06371 1.07004 Alpha virt. eigenvalues -- 1.07880 1.08953 1.09533 1.10198 1.10972 Alpha virt. eigenvalues -- 1.13629 1.15641 1.16395 1.17230 1.17778 Alpha virt. eigenvalues -- 1.19849 1.20905 1.21412 1.23093 1.24194 Alpha virt. eigenvalues -- 1.25650 1.25761 1.26431 1.27127 1.29508 Alpha virt. eigenvalues -- 1.29808 1.31324 1.31492 1.33300 1.33490 Alpha virt. eigenvalues -- 1.35165 1.36703 1.37892 1.38315 1.38630 Alpha virt. eigenvalues -- 1.40397 1.40551 1.41000 1.41995 1.42617 Alpha virt. eigenvalues -- 1.43407 1.44090 1.44720 1.45160 1.46352 Alpha virt. eigenvalues -- 1.46808 1.47385 1.48253 1.48630 1.49383 Alpha virt. eigenvalues -- 1.50044 1.51401 1.52255 1.53785 1.54307 Alpha virt. eigenvalues -- 1.55576 1.56466 1.57872 1.58274 1.58466 Alpha virt. eigenvalues -- 1.59041 1.59643 1.59784 1.61230 1.62995 Alpha virt. eigenvalues -- 1.65102 1.67699 1.69571 1.71449 1.72216 Alpha virt. eigenvalues -- 1.72881 1.73704 1.74599 1.78031 1.78814 Alpha virt. eigenvalues -- 1.79087 1.80338 1.81679 1.82098 1.84178 Alpha virt. eigenvalues -- 1.84494 1.85466 1.86951 1.87297 1.87613 Alpha virt. eigenvalues -- 1.88102 1.88903 1.89932 1.90030 1.92052 Alpha virt. eigenvalues -- 1.93643 1.93945 1.94601 1.94951 1.96437 Alpha virt. eigenvalues -- 1.97028 1.98562 1.98782 1.99503 2.00003 Alpha virt. eigenvalues -- 2.00986 2.01019 2.01427 2.02504 2.03826 Alpha virt. eigenvalues -- 2.04009 2.04072 2.05028 2.05538 2.06484 Alpha virt. eigenvalues -- 2.07227 2.07777 2.08408 2.09439 2.10333 Alpha virt. eigenvalues -- 2.11727 2.12984 2.13783 2.13933 2.15607 Alpha virt. eigenvalues -- 2.17115 2.17522 2.18143 2.18882 2.19688 Alpha virt. eigenvalues -- 2.20870 2.21811 2.22511 2.24466 2.25081 Alpha virt. eigenvalues -- 2.26636 2.26856 2.28615 2.29780 2.31428 Alpha virt. eigenvalues -- 2.32426 2.33974 2.34515 2.34854 2.35316 Alpha virt. eigenvalues -- 2.35954 2.36917 2.37615 2.37756 2.39793 Alpha virt. eigenvalues -- 2.40893 2.42529 2.42917 2.43927 2.45375 Alpha virt. eigenvalues -- 2.45896 2.46670 2.47298 2.48050 2.48532 Alpha virt. eigenvalues -- 2.49336 2.51105 2.52200 2.52688 2.53955 Alpha virt. eigenvalues -- 2.54247 2.55313 2.55977 2.56371 2.56720 Alpha virt. eigenvalues -- 2.57409 2.59915 2.60450 2.60968 2.63523 Alpha virt. eigenvalues -- 2.64258 2.64654 2.65391 2.66525 2.66670 Alpha virt. eigenvalues -- 2.66934 2.68046 2.69041 2.69381 2.69811 Alpha virt. eigenvalues -- 2.70692 2.71629 2.72762 2.73816 2.74184 Alpha virt. eigenvalues -- 2.74948 2.75687 2.76458 2.77214 2.80579 Alpha virt. eigenvalues -- 2.80972 2.83158 2.84191 2.84593 2.86157 Alpha virt. eigenvalues -- 2.87449 2.89874 2.90794 2.91144 2.92281 Alpha virt. eigenvalues -- 2.93420 2.94159 2.96636 2.97549 2.99765 Alpha virt. eigenvalues -- 3.02041 3.03617 3.04598 3.09096 3.10851 Alpha virt. eigenvalues -- 3.12110 3.12379 3.13426 3.15752 3.16230 Alpha virt. eigenvalues -- 3.19292 3.22875 3.25708 3.26179 3.27124 Alpha virt. eigenvalues -- 3.32596 3.33445 3.33971 3.37533 3.43683 Alpha virt. eigenvalues -- 3.47515 3.47828 3.49903 3.52364 3.54687 Alpha virt. eigenvalues -- 3.56741 3.59295 3.59689 3.63639 3.67515 Alpha virt. eigenvalues -- 3.83723 3.91575 4.02573 4.07431 4.10734 Alpha virt. eigenvalues -- 4.11529 4.13364 4.16968 4.18779 4.20922 Alpha virt. eigenvalues -- 4.21241 4.22944 4.24795 4.27950 4.33472 Alpha virt. eigenvalues -- 4.36146 4.41789 4.43059 4.45391 4.48141 Alpha virt. eigenvalues -- 4.48859 4.49825 4.52043 4.60389 4.70145 Alpha virt. eigenvalues -- 4.75637 4.77990 4.84229 4.97680 5.16968 Alpha virt. eigenvalues -- 5.46774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.323603 -0.000008 0.000000 0.012394 -0.000219 0.000000 2 F -0.000008 9.083277 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.098074 0.000015 0.000008 -0.000052 4 O 0.012394 -0.000000 0.000015 8.159034 0.287114 -0.000018 5 H -0.000219 0.000000 0.000008 0.287114 0.335408 0.000343 6 N 0.000000 0.000000 -0.000052 -0.000018 0.000343 6.714282 7 N 0.000018 -0.000000 -0.000025 -0.024205 0.064233 -0.064823 8 N -0.000006 0.000000 -0.004099 -0.003954 -0.007097 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-0.012174 0.000000 25 C -0.006912 -0.034062 0.002733 0.003000 -0.041017 0.000000 26 C 0.002648 0.371707 -0.028160 0.000563 0.004866 -0.000000 27 C 0.000123 -0.033575 0.377757 0.004129 0.000488 -0.000000 28 C -0.000000 0.003527 -0.040870 -0.041775 0.003766 0.000000 29 C 0.000003 0.000556 0.004060 0.378373 -0.036175 -0.000000 30 C -0.000254 0.004951 0.000619 -0.028471 0.375071 -0.000000 31 C 0.000000 -0.000222 -0.005932 -0.006084 -0.000205 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 0.001478 34 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000086 0.001745 37 H 0.495075 0.001855 -0.000001 0.000000 -0.000010 0.000000 38 H 0.001855 0.572312 -0.004775 0.000015 -0.000135 0.000000 39 H -0.000001 -0.004775 0.555504 -0.000136 0.000014 0.000000 40 H 0.000000 0.000015 -0.000136 0.557362 -0.004793 -0.000000 41 H -0.000010 -0.000135 0.000014 -0.004793 0.560207 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.516018 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020416 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000141 5 H 0.000243 6 N -0.000161 7 N -0.000048 8 N -0.040887 9 N -0.000003 10 N 0.000000 11 C 0.000152 12 C 0.001326 13 C 0.380542 14 C -0.039519 15 C 0.005417 16 C -0.000078 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000107 21 C -0.003976 22 C -0.000042 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 -0.000008 34 H -0.000008 35 H -0.000000 36 H 0.000617 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020416 43 H 0.537426 Mulliken charges: 1 1 S 0.299154 2 F -0.293854 3 F -0.282717 4 O -0.565161 5 H 0.352267 6 N -0.496678 7 N -0.325268 8 N -0.244909 9 N -0.487241 10 N -0.501348 11 C 0.226082 12 C 0.283373 13 C -0.073168 14 C 0.315646 15 C -0.109202 16 C -0.118867 17 C 0.319590 18 C -0.141961 19 C -0.161302 20 C 0.326937 21 C -0.143295 22 C 0.109111 23 C -0.349502 24 C 0.256758 25 C 0.092509 26 C -0.137929 27 C -0.095197 28 C 0.077863 29 C -0.089009 30 C -0.128795 31 C 0.233387 32 H 0.149947 33 H 0.173917 34 H 0.150193 35 H 0.141776 36 H 0.182915 37 H 0.173758 38 H 0.125073 39 H 0.138828 40 H 0.137473 41 H 0.130969 42 H 0.168830 43 H 0.179048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.299154 2 F -0.293854 3 F -0.282717 4 O -0.212893 6 N -0.496678 7 N -0.325268 8 N -0.244909 9 N -0.487241 10 N -0.501348 11 C 0.376028 12 C 0.457290 13 C 0.274710 14 C 0.315646 15 C -0.109202 16 C 0.031326 17 C 0.319590 18 C -0.000184 19 C -0.161302 20 C 0.326937 21 C 0.039620 22 C 0.109111 23 C -0.175744 24 C 0.256758 25 C 0.092509 26 C -0.012856 27 C 0.043630 28 C 0.077863 29 C 0.048463 30 C 0.002174 31 C 0.233387 Electronic spatial extent (au): = 100052.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6804 Y= -5.3146 Z= -2.7764 Tot= 7.0356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.9519 YY= -255.1308 ZZ= -297.0316 XY= 28.9134 XZ= 35.9198 YZ= -73.2582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 80.7529 YY= -19.4260 ZZ= -61.3268 XY= 28.9134 XZ= 35.9198 YZ= -73.2582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -944.8992 YYY= -4927.0429 ZZZ= -6322.4404 XYY= -141.1541 XXY= -1154.2274 XXZ= -1056.7604 XZZ= -86.0886 YZZ= -2978.6814 YYZ= -2159.0324 XYZ= 331.0371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7439.6177 YYYY= -72930.0495 ZZZZ= -117825.2735 XXXY= -6696.2932 XXXZ= -3783.5014 YYYX= -6317.1374 YYYZ= -38281.5266 ZZZX= -1798.5347 ZZZY= -59073.8571 XXYY= -10320.0347 XXZZ= -12013.4415 YYZZ= -39754.5194 XXYZ= -7968.1138 YYXZ= 1328.6986 ZZXY= 253.3224 N-N= 2.859439799738D+03 E-N=-9.824644444284D+03 KE= 1.741370268705D+03 I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Mar 27 10:14:20 2023. Job cpu time: 1 days 18 hours 7 minutes 30.2 seconds. Elapsed time: 0 days 10 hours 32 minutes 39.2 seconds. File lengths (MBytes): RWF= 347 Int= 0 D2E= 0 Chk= 24 Scr= 1